JP4866333B2 - Mixing stage number calculation device - Google Patents

Description

  The present invention relates to a mixing stage number calculating device, a mixing stage number calculating method, and a mixing stage number calculation that calculate the number of mixing stages expressed as the number of complete mixing tanks when a reactor that performs a sequential reaction is modeled as a complete mixing tank column. The present invention relates to a program, a computer-readable recording medium in which a mixing stage number calculation program is recorded, and a selection rate calculation apparatus that calculates a selection rate from the number of mixing stages.

  When the reaction solution is circulated in one direction inside the reactor and a multi-step chemical reaction is sequentially generated in the reaction solution to produce the target product, the flow rate of the reaction solution, etc. It is important to adjust the direction appropriately. This is because the amount of the target product produced varies depending on the flow of the reaction solution.

  The reason why the amount of the target product depends on the flow of the reaction solution will be described by taking the sequential reaction shown in FIG. 13 as an example. In the sequential reaction shown in the figure, the intermediate product R, which is the target product, is generated from the raw material A, and the by-product S is further generated from the intermediate product R.

When the molar concentration of the raw material A in the reaction solution and C _A, the reaction rate r ₁ from the raw material substance A to the intermediate product R is represented by the following equation (1).

r ₁ = k ₁ C _A (1)
In the above formula (1), k ₁ is a reaction rate constant.

Further, when the molar concentration of the intermediate product R in the reaction solution and C _R, the reaction rate r ₂ from the intermediate product R to byproducts S is expressed by the following equation (2).

_{r 2 = k 2 C R ···} (2)
In the above (2), _{k 2} is the reaction rate constant.

Also, it represents the reaction rate _{X A} of the raw material A by the following equation (3).

X _A = (C _A0 −C _A ) / C _A0 (3)
In the above formula (3), C _A0 is the molar concentration of the raw material A before the sequential reaction starts.

As shown in the above equation (3), the reaction rate X _{A of} the raw material substance A is the ratio of the molar concentration of the raw material substance A reduced by the sequential reaction to the molar concentration of the raw material substance A before the sequential reaction starts. is there.

Further, representative of the selectivity S _R of the intermediate product R by the following equation (4).

S _R = C _R / (C _A0 -C _A ) (4)
(4) As shown formula, and the selectivity S _R of the intermediate product R, and sequential molar concentration of the intermediate product R in the reaction is the ratio between the molar concentrations of reduced raw material A by reacting . In other words, the selectivity S _R, relative to reacted starting material A, which is a value that indicates whether the intermediate product R was generated only. Further in other words, the selectivity S _R, in sequential reactions, for the reacted raw material A, the ratio of the desired product R.

Moreover, the above (2), r ₂ increases with increasing C _R, the amount of by-product S is increased. In other words, selectivity S _R as the reaction rate X _A is increased is reduced. Therefore, when dealing with successive reaction as described above, it is preferable to keep the reaction rate X _A reduced.

Furthermore, when the ratio of the reaction rate constant _{k 2} with respect to the reaction rate constant _{k 1 (k 2 / k 1} ) is large, the range value of the reaction rate _{X A} is small, the selectivity S with increasing reaction rate _{X A} The decrease rate of _R becomes high. Here, as an example, the reaction rate when k ₂ / k ₁ = 5 and assuming a completely mixed flow (CSTR (Continuous Stirred Tank Reactor)) state and an extruded flow (PFR (Piston Flow Reactor)) state is assumed. the relationship between X _a and selectivity _{S R} shown in FIG. 14.

  Non-patent document 1 describes the CSTR state and the PFR state. The CSTR state is a state in which the reaction liquid is completely mixed at the same time as the reaction liquid is supplied to the reactor, and the PFR state is not mixed at all until the reaction liquid is supplied to the reactor and then discharged. State.

The relationship between the reaction rate _{X A} and selectivity _{S R} in the case of CSTR conditions is expressed by the following equation (6).

In the above equation (6), K = k ₂ / k ₁ and K is not 1.

On the other hand, the relationship between the reaction rate _{X A} and selectivity _{S R} in the case of PFR condition is expressed by the following equation (7).

In the above equation (7), K = k ₂ / k ₁ and K is not 1.

The CSTR conditions is rapid mixing of the reaction solution, since the concentration of each component in the reaction solution is assumed to be uniform in the reactor, selectivity S _R in CSTR conditions, than selectivity S _R in PFR state Will always be lower.

Flow of the reaction liquid flowing through the actual reactor is a state between the CSTR state and PFR state, also the reaction rate X _A are the same, (closer to PFR state) degree the smaller the mixing of the reaction solution the selectivity _{S R} is increased.

By increasing the selectivity S _R, for the reacted raw material A, it is possible to increase the ratio of the accumulated amount of the target product R, Economically, raw material costs, to reduce the purification costs and impurities processing costs Can do. Therefore, when performing the sequential reaction, it is important to appropriately adjust the flow state of the reaction solution.

  A value called the number of mixing stages (number of mixing tanks) is known as an index representing not only the reaction liquid but also the fluid flow state.

  The number of mixing stages is a value indicating the degree to which the fluid flowing in one direction in a container having a cylindrical body (referred to as a distributor) is mixed while flowing through the distributor, This is the number of complete mixing vessels when modeled into a plurality of complete mixing vessels of the same volume connected in series. Non-Patent Documents 1 and 2 describe the number of mixing stages.

The case where the number of mixing stages is 1 (minimum) is the CSTR state, and the case where the number of mixing stages is ∞ is the PFR state. The state of the fluid flow in the actual circulation device is in a state where the number of mixing stages is between 1 and ∞.
Kenji Hashimoto, “Reaction Engineering”, revised edition, Baifukan, March 20, 1993, p. 179-187, 195-197 Octave Levenspiel, “Chemical reaction engineering”, Fifth printing, USA, John Wiley and Sons, INC., May, 1967 p.261-265

As mentioned above, the selectivity S _R sequential reaction, degree of mixing of the reaction solution for growing closer from CSTR state in PFR state, S _R is the selectivity of the sequential reactions, increases the larger the mixing stages.

However, the conventional evaluation accuracy of the number of mixing stages is not always sufficient. Therefore, selectivity S _R obtained from the mixing stages is a problem that not necessarily to what occurs.

  The present invention has been made to solve the above-described problems, and an object of the present invention is to provide a mixing stage number calculating apparatus and a mixing stage number calculating method capable of obtaining an accurate mixing stage number in a sequential reaction, and an accurate selectivity. An object of the present invention is to provide an apparatus for calculating a selectivity that can be obtained.

  In order to solve the above problems, a mixing stage number calculating apparatus according to the present invention is a cylindrical reaction that causes a reaction liquid to flow in one direction inside and sequentially generates a plurality of stages of chemical reactions in the reaction liquid. A mixing stage number calculating device for calculating the number of mixing stages, which is the number of the complete mixing tanks, when the apparatus is modeled as a model in which a plurality of complete mixing tanks having the same volume are connected in series with each other. The flow rate per unit cross-sectional area in the flow direction of the vessel and the flow rate per unit time is defined as the liquid flow rate, and fluid can be flowed into any flow vessel at the same flow rate as the reaction solution flowing through the reactor. Acquire tracer data indicating the change over time in the concentration of the tracer at the fluid outlet of the flow after starting the supply of the tracer following the fluid flow to the fluid supply of the distributor To Using the tracer data acquisition means, the tracer data acquired by the tracer data acquisition means, the liquid flow velocity, and the length from the supply port to the discharge port of the distributor, the change over time of the concentration of the tracer is approximated. Axial mixing coefficient calculation means for calculating an axial mixing coefficient that defines a residence time distribution function, an axial mixing coefficient calculated by the axial mixing coefficient calculation means, the liquid flow velocity, and a tower diameter of the circulation device And a mixing stage number calculating means for calculating the mixing stage number of the reactor.

  In the method for calculating the number of mixing stages according to the present invention, a cylindrical reactor that circulates a reaction solution in one direction and sequentially generates a plurality of stages of chemical reaction in the reaction solution is provided with a plurality of equal volumes. A mixing stage number calculation method in a mixing stage number calculation device for calculating the number of mixing stages, which is the number of complete mixing tanks, when modeling into a model in which complete mixing tanks are connected in series with each other, and the flow direction of the reactor The flow rate per unit cross-sectional area and per unit time is defined as the liquid flow rate, and the flow rate of fluid is the same as the flow rate of the reaction solution flowing inside the reactor, while the fluid is flowing inside any flow vessel, the above A trace for acquiring tracer data indicating a change with time in the concentration of the tracer at the fluid discharge port of the flow distributor after the supply of the tracer following the fluid flow to the fluid supply port of the flow distributor is started. -Data acquisition process acquisition process, tracer data acquired in the tracer data acquisition process, liquid flow velocity, and length from the supply port to the discharge port of the distributor, the change in the concentration of the tracer over time An axial mixing coefficient calculation step for calculating an axial mixing coefficient that defines a residence time distribution function that approximates the axial mixing coefficient, an axial mixing coefficient calculated in the axial mixing coefficient calculation step, the liquid flow velocity, and the flow And a mixing stage number calculating step of calculating the mixing stage number of the reactor using the tower diameter of the reactor.

  According to the above configuration, the tracer data acquisition means can flow into the supply port of the circulation device while allowing the fluid to flow inside the optional circulation device at the same flow rate as the flow rate of the reaction solution flowing inside the reactor. On the other hand, tracer data indicating the change over time in the concentration of the tracer at the outlet of the distributor after starting the supply of the tracer is acquired.

  The axial mixing coefficient calculation means uses the tracer data, the liquid flow rate of the reactor, and the length from the supply port to the discharge port of the circulation vessel to approximate the change over time of the concentration of the tracer at the supply port. An axial mixing coefficient that defines the time distribution function is calculated.

  The mixing stage number calculating means calculates the mixing stage number of the reactor using the axial mixing coefficient calculated by the axial mixing coefficient calculating means, the liquid flow velocity, and the tower diameter of the flow passage.

  Therefore, the number of mixing stages conventionally determined based on the experience and intuition of the skilled person can be accurately obtained by calculation. In addition, since the experimental results when a fluid is allowed to flow inside a flow vessel different from the reactor can be used, for example, tracer data obtained using a flow vessel having a smaller volume than the reactor can be used. For example, it is possible to reduce the load applied to the installation of the experimental apparatus including the flow vessel, compared to the case where the flow vessel having the same size as the reactor is used. Therefore, the cost for calculating the number of mixing stages can be saved.

  In addition, the said tower diameter is a diameter of the cross section of the said circulation device when a distribution device is cut | disconnected by the plane perpendicular | vertical with respect to the direction which goes to the discharge port from the supply port of a circulation device.

  It is preferable that the mixed stage number calculating device further includes a tracer data generation unit that generates the tracer data by simulation, and the tracer data acquisition unit acquires the tracer data generated by the tracer data generation unit.

  According to the above configuration, the simulation data generating means allows the fluid to flow in the flow channel different from the reactor at the same flow rate as the flow rate of the reaction solution flowing in the reactor, Tracer data is generated by performing a simulation of supplying the tracer to the supply port and measuring the change with time of the concentration of the tracer at the discharge port of the distributor. Then, the tracer data acquisition unit acquires the tracer data generated by the tracer data generation unit.

  Therefore, tracer data can be obtained in a shorter time than in the case of actually conducting an experiment. In addition, by performing simulation, tracer data for various shapes of distributors different from the reactors can be easily obtained.

  Further, the axial mixing coefficient calculating means is represented by the following equation (8):

(However, in the above equation (8), C is the concentration of the tracer, U is the liquid flow velocity, z is the length from the supply port to the discharge port of the circulation device, and t is the time elapsed since the start of supplying the tracer to the supply port. It is preferable to calculate the axial mixing coefficient using time, D means an axial mixing coefficient.

  With the above configuration, the axial mixing coefficient can be calculated from the measurement result or the simulation data.

Further, the mixing stage number calculating means calculates the Peclet number using the following equation (9):
Pe = Ud / D (9)
(However, in the above equation (9), U is the liquid flow velocity, d is the tower diameter of the circulation device, and D is the axial mixing coefficient) The calculated Peclet number is the following equation (10)

(However, in the above equation (10), it is preferable to calculate the number of mixing stages of the reactor by substituting Pe for the Peclet number and N for the number of mixing stages).

  With the above configuration, the number of mixing stages of the reactor can be calculated from the axial mixing coefficient.

  In order to solve the above problems, a selectivity calculation apparatus according to the present invention is a selection ratio calculation apparatus equipped with the above-described mixing stage number calculation apparatus, and has a number corresponding to the number of mixing stages calculated by the mixing stage number calculation means. The reactor is modeled by connecting the complete mixing vessels in series, and in the sequential reaction, a selectivity means for calculating a selectivity that is a ratio of a target product to a reactant is provided.

  According to the above configuration, the selectivity means models the reactor by connecting in series the number of complete mixing tanks corresponding to the number of mixing stages calculated by the mixing stage number calculating means, and calculates the selectivity of the target product. To do.

  Therefore, the selectivity can be obtained from the number of mixing stages calculated by the mixing stage number calculating means.

  A mixing stage number calculating program for operating the mixing stage number calculating apparatus, a mixing stage number calculating program for causing a computer to function as each of the above-mentioned means, and a computer-readable recording medium on which the mixing stage number calculating program is recorded The present invention is also included in the technical scope.

  As described above, the apparatus for calculating the number of mixing stages according to the present invention uses the flow rate per unit cross-sectional area in the flow direction of the reactor and the flow rate per unit time as the liquid flow rate, and the liquid flow rate of the reaction liquid flowing inside the reactor. The flow of fluid inside the optional distributor is started at the same liquid flow speed, and the supply of the tracer that follows the flow of the fluid to the fluid supply port of the distributor is started. Tracer data acquisition means for acquiring tracer data indicating the change over time of the concentration of the tracer at the outlet, the tracer data acquired by the tracer data acquisition means, the liquid flow velocity, and from the supply port to the discharge port of the distributor. An axial mixing coefficient calculating means for calculating an axial mixing coefficient that defines a residence time distribution function that approximates a change in the concentration of the tracer with time, and the axial direction And axial mixing factor mixing coefficient calculation means has calculated, and the liquid flow rate, using a tower diameter of the through-flow device is configured to include a mixing stage number calculating means for calculating the mixing stages of the reactor.

  The method for calculating the number of mixing stages according to the present invention uses the flow rate per unit cross-sectional area in the flow direction of the reactor and the flow rate per unit time as the liquid flow rate, and the same liquid flow rate as the liquid flow rate of the reaction liquid flowing inside the reactor. The flow of the tracer at the fluid discharge port of the flow device after starting the supply of the tracer following the flow of the fluid to the fluid supply port of the flow device while flowing the fluid inside the optional flow device A tracer data acquisition step for acquiring tracer data indicating a change in concentration over time, the tracer data acquired in the tracer data acquisition step, the liquid flow velocity, and the length from the supply port to the discharge port of the distributor. An axial mixing coefficient calculating step for calculating an axial mixing coefficient that defines a residence time distribution function approximating a change in the concentration of the tracer with time, and the axial mixing And axial mixing coefficients calculated in number calculation step, and the liquid flow rate, using a tower diameter of the through-flow device is configured to include a mixing stage number calculation step of calculating a mixing stages of the reactor.

  Therefore, there is an effect that the number of mixing stages that has been conventionally determined based on the experience and intuition of the skilled person can be accurately obtained by calculation.

[Embodiment 1]
The following describes one embodiment of the present invention with reference to FIGS.

(Configuration of Selectivity Calculation System 40)
FIG. 2 is a schematic diagram showing the configuration of the selectivity calculation system 40 of the present embodiment. As shown in the figure, the selectivity calculation system 40 includes a simulation device 20 and a selectivity calculation device 1. The selection rate calculation system 40 is a system that calculates the selection rate in the selection rate calculation device 1 using the experimental results obtained by the simulation device 20.

  The simulation device 20 is a flow device for checking the mixed state of the fluid by flowing the fluid containing the tracer in one direction inside the flow device 21 and measuring the concentration of the tracer. It is a distribution device imitating the reaction device 90 to be performed.

(Configuration of reactor 90)
FIG. 3 is a schematic diagram showing the configuration of the reaction apparatus 90. As shown in the figure, the reaction apparatus 90 allows a reaction solution to flow in one direction inside a reactor (reaction tower) 91 having a cylindrical (or cylindrical) body, and performs a multi-stage chemical reaction. It is generated sequentially in the liquid. The reaction liquid containing the initial substance (raw material) of the sequential reaction is supplied from the raw material supply unit 95 to the supply port 91 a of the reactor 91 by the supply pump 93. The volume flow rate of the reaction solution is measured by the flow meter 94b. The adjustment valve 92b is for adjusting the flow rate of the reaction solution.

  The reaction apparatus 90 may include a gas supply unit 96 that supplies gas into the reactor 91. The amount of gas supplied to the reactor 91 is measured by the flow meter 94 a, and the pressure of the gas is measured by the pressure meter 97. Further, the supply amount of the gas is adjusted by the regulating valve 92a.

  The reaction liquid supplied to the supply port 91a flows through the inside of the reactor 91 at a constant speed as a whole, and is discharged from the discharge port 91b. A liquid flow velocity at which the reaction liquid flows (hereinafter referred to as a superficial velocity) is expressed as a flow rate of the reaction liquid per unit cross-sectional area of the reactor 91 and per unit time. That is, the superficial velocity U is a value represented by the following formula (11).

U = Q / A (11)
In the above equation (11), Q is the volume flow rate value of the reaction liquid flowing inside the reactor 91, and A is the major axis direction (flow direction) of the reactor 91 (the direction from the supply port 91a to the discharge port 91b). ).

(Configuration of the simulation device 20)
The simulator 20 can circulate the fluid inside the circulation device 21 at the same superficial velocity as the superficial velocity realized by the reaction device 90. As shown in FIG. 2, the simulation device 20 includes a circulation device 21, a concentration meter 22, adjustment valves 23 a to 23 c, a pressure gauge 24, flow meters 25 a to 25 b, a tracer tank 26, a supply pump 29, and a control device 30. Yes.

  The circulation device 21 is a cylindrical (or cylindrical) container capable of flowing a fluid therein, and has a supply port 21a for supplying fluid and a discharge port 21b for discharging fluid. . The circulation device 21 has a volume smaller than the volume of the reactor 91. The volume of the circulation device 21 is not particularly limited as long as it is suitable for performing an experiment for calculating an axial mixing coefficient described later.

  The circulation device 21 may not be different from the reactor 91. That is, the distributor 21 may be any distributor. However, from the viewpoint of reducing the time and cost required for the experiment, it is preferable that the flow vessel 21 has a volume smaller than the volume of the reactor 91.

  The fluid flowing inside the circulation device 21 is supplied from the liquid phase supply unit 28 to the supply port 21 a of the circulation device 21 by the supply pump 29. The superficial velocity of the simulator 20 can be adjusted by adjusting the adjustment valve 23b.

  The volume flow rate of the fluid can be measured by the flow meter 25b.

  The tracer is supplied from the tracer tank 26, and the amount of the supplied tracer is adjusted by the adjusting valve 23c. The tracer that has flowed out of the tracer tank 26 is mixed with the fluid that has flowed out of the liquid phase supply unit 28, and then supplied to the distributor 21 through the supply port 21 a.

  The fluid including the tracer flows in the circulation device 21 at a constant speed (empty speed) as a whole, and reaches the discharge port 21b. The concentration of the tracer at the discharge port 21 b is measured by the densitometer 22. More specifically, the densitometer 22 measures the change in the tracer concentration at the discharge port 21b in association with the elapsed time from the start of supplying the tracer to the supply port 21a. The densitometer 22 outputs a measurement result in which the tracer concentration at the discharge port 21b is associated with the elapsed time from the start of supplying the tracer to the supply port 21a to the selectivity calculating device 1.

  Note that the measurement result obtained by the densitometer 22 may be configured with temporally discrete measurement values, and may not be configured with temporally continuous measurement values. Strictly speaking, it is not necessary to measure the concentration of the tracer itself, and it is only necessary to measure a change in the physical properties of the fluid that increases or decreases in proportion to the concentration of the tracer (for example, electrical conductivity).

  The tracer supplied to the simulation apparatus 20 is not particularly limited as long as it follows the flow of the fluid and can detect the amount of the tracer. As the tracer, for example, a dye, an electrolyte substance, and a radioisotope can be used. When a pigment is used as a tracer, the concentration of the pigment may be measured by capturing the fluid containing the pigment flowing in the circulation device 21 as an image and analyzing the image.

  Further, as a method for supplying the tracer, an impulse response method for supplying the tracer instantaneously at a certain time point may be used, or a step response method for continuously supplying the tracer from a certain time point may be used. Moreover, you may combine the method mentioned above.

  In this embodiment, an electrolyte substance (for example, sodium chloride) is used as a tracer, and the electrolyte substance is supplied by a step response method. This is because the change in the tracer concentration is easier to measure because the change in the tracer concentration is larger in the step response method. Therefore, the densitometer 22 measures the concentration (electric conductivity) of the electrolyte substance.

  FIG. 4 is a graph showing an example of the tracer concentration measurement result. In the graph, the vertical axis shows the concentration (electric conductivity) of sodium chloride as a tracer at the discharge port 21b, and the horizontal axis shows the elapsed time since sodium chloride was supplied to the supply port 21a. ing.

  Moreover, the simulation apparatus 20 may include a gas supply unit 27 that supplies gas into the circulation device 21. The amount of gas supplied to the circulation device 21 is measured by the flow meter 25 a, and the pressure of the gas is measured by the pressure gauge 24. Further, the supply amount of the gas is adjusted by the regulating valve 23a.

(Configuration of Selectivity Calculation Device 1)
FIG. 1 is a functional block diagram showing the configuration of the selection rate calculation apparatus 1. As shown in the figure, the selectivity calculation apparatus 1 includes an input control unit (tracer data acquisition unit) 3, an axial direction mixing coefficient calculation unit (tracer data acquisition unit, axial direction mixing coefficient calculation unit) 4, and a mixing stage number calculation unit. (Mixing stage number calculation means) 5, selection rate calculation unit (selection rate calculation means) 6, storage unit 7, input unit 8, display control unit 9 and display unit 10.

  The input control unit 3 obtains a measurement result that is output from the densitometer 22 and associates the tracer concentration at the discharge port 21b with the elapsed time from the start of supplying the tracer to the supply port 21a. Store in the storage unit 7. In FIG. 1, the measurement result is illustrated as a measurement result 71.

  That is, the input control unit 3 starts supplying the tracer to the supply port 21a of the circulation device 21 while flowing the fluid into the circulation device 21 at the same superficial velocity as the superficial velocity of the reaction liquid flowing inside the reactor 91. After that, a measurement result (tracer data) obtained by measuring the concentration of the tracer at the discharge port 21b of the distributor 21 over time is acquired.

Further, the input control unit 3 is connected via the input unit 8 from the user to the superficial velocity of the reaction apparatus 90 and the length from the supply port 21a to the discharge port 21b of the circulation device 21 (hereinafter referred to as the axial length). The diameter of the cross section of the circulation device 21 when the circulation device 21 is cut in a plane perpendicular to the major axis direction (the direction from the supply port 21a to the discharge port 21b) of the circulation device 21 (hereinafter referred to as the tower diameter). And a concentration C _A0 of the raw material A before the reaction is acquired, and the values are stored in the storage unit 7.

  The input unit 8 only needs to allow the user to input a value such as a superficial velocity, and is, for example, an operation key or a touch panel.

  Note that the storage unit 7 may be detachable from the selection rate calculation apparatus 1, and may be a flash memory, for example. Moreover, it is good also as a structure by which the axial direction mixing coefficient calculation part 4 can acquire the said measurement result, when a user inserts the memory | storage means in which the said measurement result was stored in the selection rate calculation apparatus 1. FIG. In this case, the axial direction mixing coefficient calculation unit 4 functions as a tracer data acquisition unit.

  The axial mixing coefficient calculation unit 4 uses the measurement result stored in the storage unit 7, the superficial velocity and the axial length, and a residence time that approximates the change over time of the tracer concentration by a method described later. An axial mixing coefficient that defines the distribution function is calculated, and the calculated axial mixing coefficient is output to the mixing stage number calculation unit 5.

  The mixing stage number calculation unit 5 uses the axial mixing coefficient output from the axial mixing coefficient calculation unit 4 and the superficial velocity acquired from the storage unit 7 and the tower diameter of the flow vessel 21 by a method described later, The number of mixing stages of the reactor 91 is calculated, and the calculated number of mixing stages is output to the selectivity calculating unit 6. The number of mixing stages of the reactor 91 is the number of the complete mixing tanks when the reactor 91 is modeled as a model in which a plurality of complete mixing tanks of equal volume are connected in series.

  The selectivity calculating unit 6 models the reactor 91 by connecting in series the number of complete mixing tanks corresponding to the number of mixing stages calculated by the mixing stage number calculating unit 5, and in the sequential reaction, the target product for the reactants is modeled. The selectivity selection rate which is a ratio is calculated. A method of calculating the selection rate in the selection rate calculation unit 6 will be described later.

  The selection rate calculated by the selection rate calculation unit 6 is output to the display control unit 9, and the display control unit 9 displays the selection rate by controlling the display unit 10. Note that the selection rate may be printed on paper by a printer, or may be transmitted to another device via a communication line.

(Calculation method of the axial mixing coefficient in the axial mixing coefficient calculation unit 4)
The change in the concentration of the tracer at the discharge port 21b can be modeled by the following equation (12).

  However, in the above equation (12), C is the concentration of the tracer, U is the superficial velocity, z is the axial length, t is the elapsed time from the start of supplying the tracer to the supply port 21a, and D is the axial mixing coefficient. Means.

  In other words, the axial mixing coefficient can be calculated using the above equation (12). The axial mixing coefficient calculation unit 4 uses the measurement result, the superficial velocity and the axial length stored in the storage unit 7 to try the axial mixing coefficient whose tracer concentration changes with the measurement result. Ask for mistakes. That is, the axial mixing coefficient calculation unit 4 optimizes the axial mixing coefficient.

  FIG. 5 is a graph showing the relationship between the axial mixing coefficient and the change in the tracer concentration over time. As shown in the figure, when the axial mixing coefficient D is 0, it means that the fluid in the flow vessel 21 does not mix at all, and all the tracers are discharged at the same speed as the superficial velocity. 21b is reached. Such a flow is also referred to as a plug flow. When the axial mixing coefficient D is 0, the average residence time of the tracer is equal to the time obtained by dividing the axial length by the superficial velocity.

  On the other hand, when the axial mixing coefficient D increases, the concentration of the tracer at the discharge port 21b slowly increases from a point earlier than the average residence time when the axial mixing coefficient D is zero.

  Thus, the axial mixing coefficient defines a residence time distribution function that draws a curve that approximates the curve of the graph showing the change in the tracer concentration over time. The mixing state of the fluid flowing through the vessel 21 can be known.

(Method for calculating the number of mixing stages in the mixing stage number calculating section 5)
As described in Non-Patent Document 2, the number of mixing stages can be obtained from the following equation (13).

  In the above equation (13), Pe is a Peclet number and is a value defined by the following equation (14).

Pe = Ud / D (14)
In the above equation (14), d is the tower diameter of the circulation device 21, D is the axial mixing coefficient, and U is the superficial velocity of the simulator 20. The superficial velocity U is a value represented by the following equation (15).

U = Q / A (15)
In the above equation (15), Q is the volume flow rate of the fluid flowing through the inside of the circulation device 21, and A is the cross-sectional area in the major axis direction of the circulation device 21.

  However, since the superficial velocity of the simulation apparatus 20 is set to the same speed as the superficial velocity of the reaction apparatus 90, the empty space of the reaction apparatus 90 stored in the storage unit 7 is stored as the superficial speed of the simulation apparatus 20. The tower speed may be used.

  As shown in FIG. 1, the mixing stage number calculation unit 5 includes a first calculation unit 51 and a second calculation unit 52.

  The first calculation unit 51 substitutes the axial mixing coefficient D calculated by the axial mixing coefficient calculation unit 4, the superficial velocity U acquired from the storage unit 7, and the tower diameter d of the circulation device 21 into the above equation (14). By doing so, the Peclet number Pe is calculated. The first calculation unit 51 outputs the calculated Peclet number to the second calculation unit 52.

  The second calculation unit 52 calculates the mixing stage number N by substituting the Peclet number calculated by the first calculation unit 51 into the equation (13), and outputs the calculated mixing stage number N to the selectivity calculation unit 6.

(Relationship between axial mixing coefficient and number of mixing stages)
FIG. 6A is a graph showing the relationship between the axial mixing coefficient D and the number of mixing stages N when U = 0.0117 m / s and d = 0.3 m, and FIG. It is a graph which shows the relationship between the axial direction mixing coefficient D and the Peclet number. As shown in FIG. 6A, until the axial mixing coefficient D is 0.002, the number of mixing stages N decreases rapidly as the axial mixing coefficient D increases, and the axial mixing coefficient D is 0.002 or more. Then, the mixing stage number N gently converges to 1. As shown in FIG. 5B, the range where the axial mixing coefficient D is 0.001 to 0.1 corresponds to approximately 0.005 to 10 when converted to the Peclet number Pe.

(Selection rate calculation method in the selection rate calculation unit 6)
As shown in FIG. 1, the selectivity calculation unit 6 includes a process simulation unit 61 and a numerical value calculation unit 62.

  The process simulation unit 61 uses the number of mixing stages calculated by the second calculation unit 52 and the reaction rate constant stored in the storage unit 7 to determine the concentration of the raw material and intermediate product after a predetermined sequential reaction has occurred. Calculate the concentration of (target product) and final product, respectively. In this embodiment, as shown in FIG. 13, a two-step sequential reaction in which an intermediate product R is generated from the raw material A, and a by-product S (final product) is further generated from the intermediate product R. Assuming the above, the process of the process simulation unit 61 will be described.

The reaction rate constant used by the process simulating unit 61 is the reaction rate constant k ₁ of the reaction in which the intermediate product R is generated from the raw material A and the reaction rate constant of the reaction in which the by-product S is generated from the intermediate product R. it is a k _2.

That is, the process simulation unit 61 generates the intermediate product R from the raw material A having the initial concentration C _A0 with the reaction rate constant k ₁ and the by-product S from the intermediate product R with the reaction rate constant k ₂ . cases, the concentration _{C R} of the concentration _{C a} and intermediate products R of the raw material a, the concentration _{C A0} before the reaction of the raw material a, the reaction rate constant _{k 1,} the reaction rate constant _{k 2} and the second operation unit 52 Calculation is performed using the calculated mixing stage number N.

In other words, the process simulating unit 61 uses the raw material in the last (Nth) complete mixing layer when the sequential reaction shown in FIG. 13 occurs stepwise in N complete mixing tanks connected in series. The concentration C _{A of the} substance A and the concentration CR of the intermediate product _R are calculated.

Math unit 62, following the concentration C _R of the concentration C _A and intermediate products R of the starting substance A concentration C _A0 before the reaction of the raw material A which is stored in the storage unit _7, the process simulating section 61 was determined (16) substituted into equation to calculate the selectivity _{S R.}

S _R = C _R / (C _A0 -C _A ) (16)
Math unit 62 outputs the calculated selectivity S _R to the display control unit 9.

(Processing flow in the selectivity calculation device 1)
Next, an example of the flow of processing in the selectivity calculation apparatus 1 will be described with reference to FIG. FIG. 7 is a flowchart illustrating an example of a process flow in the selectivity calculation apparatus 1.

  First, the input control unit 3 acquires the measurement result of the change with time of the tracer concentration output from the densitometer 22, and stores the measurement result in the storage unit 7 (S1).

The input control unit 3 via the input unit 8, the superficial velocity of the reactor 90, the axial length of the through-flow device 21, a column diameter of through-flow device 21, the reaction rate constant k ₁ and the reaction rate constant k ₂ And stores the value in the storage unit 7. Note that these values may be stored in the storage unit 7 in advance.

  Next, the axial mixing coefficient calculation unit 4 optimizes the axial mixing coefficient D in the following equation (17) using the measurement result, superficial velocity and axial length stored in the storage unit 7 ( S2).

  The axial mixing coefficient calculation unit 4 outputs the optimized axial mixing coefficient to the mixing stage number calculation unit 5. At this time, the axial mixing coefficient calculation unit 4 may store the optimized axial mixing coefficient in the storage unit 7.

  When receiving the axial mixing coefficient, the first calculation unit 51 of the mixing stage number calculating unit 5 sets the axial mixing coefficient D, the superficial velocity U acquired from the storage unit 7 and the tower diameter d of the circulation device 21 as follows (18 ) To calculate the Peclet number Pe (S3).

Pe = Ud / D (18)
The first calculation unit 51 outputs the calculated Peclet number Pe to the second calculation unit 52.

  The second calculation unit 52 calculates the mixing stage number N by substituting the Peclet number Pe calculated by the first calculation unit 51 into the following equation (19), and outputs the calculated mixing stage number N to the selectivity calculation unit 6. (S4). At this time, the second calculation unit 52 may store the calculated number of mixing stages in the storage unit 7.

When the process simulation unit 61 of the selectivity calculation unit 6 receives the mixing stage number N, the intermediate product R is generated from the raw material A having the initial concentration C _A0 at the reaction rate constant k ₁ and intermediate at the reaction rate constant k ₂ . product when byproducts S is from R, the concentration C _R of the concentration C _a and intermediate products R of the raw material a, the reaction rate is stored in the storage unit 7 constants k ₁ and reaction rate constant k ₂ And the number of mixing stages N is calculated (S5).

Math unit 62, following the concentration C _R of the concentration C _A and intermediate products R of the starting substance A concentration C _A0 before the reaction of the raw material A which is stored in the storage unit _7, the process simulating section 61 was determined (20) substituted into equation to calculate the selectivity _{S R.}

S _R = C _R / (C _A0 -C _A ) (20)
The selection rate calculation unit 6 outputs the calculated selection rate to the display control unit 9, and the display control unit 9 displays the selection rate by controlling the display unit 10 (S7).

  The selection rate calculation unit 6 may output the number of mixing stages together with the selection rate to the display control unit 9, and the display control unit 9 may display the selection rate and the number of mixing stages by controlling the display unit 10.

(Processing flow in the simulation apparatus 20)
Next, an example of the flow of processing when the simulator 20 measures the tracer concentration will be described with reference to FIG. FIG. 8 is a flowchart illustrating an example of a processing flow in the simulation apparatus 20.

  First, the supply pump 29 supplies a fluid (for example, water) to the inside of the circulation device 21 under the control of the control device 30. The control device 30 adjusts the regulating valve 23b, so that the fluid flows from the supply port 21a to the discharge port 21b of the circulation device 21 at the same superficial velocity as the superficial velocity of the reaction liquid flowing inside the reactor 91. Thus, the superficial velocity of the fluid is adjusted (S11).

  Then, the supply pump 29 causes the fluid to flow at the superficial velocity until the fluid flow state becomes a steady state (S12).

  Thereafter, the control device 30 opens the adjustment valve 23c to cause the tracer (for example, sodium chloride) to flow out from the tracer tank 26, and starts supplying the tracer from the supply port 21a into the circulation device 21. Then, measurement of the concentration of the tracer at the discharge port 21b is started (S13).

  After measuring the concentration of the tracer for a certain time, the densitometer 22 transmits the measurement result to the selectivity calculation device 1 (S14).

(Effect of the selectivity calculation system 40)
As described above, in the selectivity calculation system 40, the reaction is performed using the simulation device 20 including the flow device 21 having a volume smaller than the volume of the reactor 91 without using a device having the same size as the reaction device 90. The mixed state of the reaction liquid flowing through the inside of the reactor 91 is reproduced by flowing the fluid through the inside of the circulation device 21 at the same superficial velocity as that of the reaction liquid flowing through the inside of the reactor 91 included in the apparatus 90. To do.

  Then, a tracer is supplied from the supply port 21 a while flowing a fluid into the circulation device 21, and the concentration of the tracer at the discharge port 21 b is measured over time by the densitometer 22.

  Therefore, the mixed state of the reaction liquid flowing inside the reactor 91 can be examined in a shorter time and at a lower cost than when an apparatus having the same size as the reaction apparatus 90 is used.

  Furthermore, the selectivity calculation apparatus 1 calculates the number of mixing stages and the selectivity of the reactor 91 using the measurement result of the concentration of the tracer. Therefore, it is possible to accurately calculate the number of mixing stages that has been conventionally obtained by experience, and as a result, it is possible to calculate an accurate selectivity.

  In the case of a sequential reaction in which multiple stages of reaction occur, it is required to accurately estimate the number of mixing stages in estimating the selectivity. Therefore, the present invention is particularly meaningful when determining the number of mixing stages in the sequential reaction.

[Embodiment 2]
The following will describe another embodiment of the present invention with reference to FIGS. In addition, about the member similar to Embodiment 1, the same code | symbol is attached | subjected and the description is abbreviate | omitted. The selectivity calculation apparatus 11 of the present embodiment states that “the fluid is introduced into the flow vessel having the same superficial velocity as the superficial velocity of the reaction liquid flowing inside the reactor 91 and smaller than the volume of the reactor 91. While flowing, the tracer is supplied to the fluid supply port of the distributor, and the result of measuring the concentration of the tracer at the fluid outlet of the distributor over time is generated by simulation.

  FIG. 9 is a schematic diagram showing the configuration of the selectivity calculation device 11 of the present embodiment. As shown in the figure, the selectivity calculation device 11 is different from the selectivity calculation device 1 and includes a tracer experiment simulation unit (tracer data generation means) 12.

  The tracer experiment simulation unit 12 is a virtual distributor (hereinafter referred to as a virtual distributor) having a superficial velocity equal to the superficial velocity of the reaction liquid flowing inside the reactor 91 and a volume smaller than that of the reactor 91. The virtual distributor has a simulation of supplying a tracer to the fluid supply port and tracking the tracer moving in the virtual distributor while the fluid is flowing inside the virtual distributor. Simulation data (tracer data) indicating the change with time of the concentration of the tracer at the fluid discharge port is generated.

  The tracer experiment simulation unit 12 stores the generated simulation data in the storage unit 7. In FIG. 9, the simulation data is illustrated as simulation data 72.

  The axial mixing coefficient calculation unit 4 defines the residence time distribution function by the above-described method using the simulation data stored in the storage unit 7, the superficial velocity of the reactor 91, and the axial length of the virtual distributor. An axial mixing coefficient is calculated. Since the calculation method of the axial mixing coefficient in this embodiment is essentially the same as the calculation method of the axial mixing coefficient in the first embodiment, the description thereof is omitted.

The axial length of the virtual distributor, the superficial velocity of the reaction device 90, the tower diameter of the virtual distributor, the reaction rate constant, and the concentration C _A0 of the raw material A before the reaction are determined by the user via the input unit 8. The data is input and stored in the storage unit 7.

(Method for generating simulation data in the tracer experiment simulation unit 12)
Any model may be used for the flow analysis of the fluid flowing inside the virtual circulation device used for the simulation (hereinafter referred to as the present simulation) in the tracer experiment simulation unit 12. As the model, for example, a multi-fluid model that handles multiphase flow can be used. Many such multi-fluid models are also used in commercially available software.

  Examples of commercially available software that can be used as the tracer experiment simulation unit 12 include FLUENT (trade name) and ANSYS-CFX (trade name).

  In this simulation, the marker particles corresponding to the tracer are continuously supplied from the supply port of the virtual distributor, and the marker particles are made to follow the flow of the continuous phase completely, and the individual marker particles are stored in the virtual distributor. Measure the residence time. At this time, the superficial velocity of the fluid flowing inside the virtual distributor is set to be the same as the superficial velocity of the reaction liquid flowing inside the reactor 91.

  The tracer experiment simulation unit 12 performs such a simulation, and obtains a measurement result (simulation data) obtained by measuring the residence time of each marker particle in the virtual circulation device.

More specifically, the tracer experiments simulating unit 12 calculates using the location information x _p and residence time S _p of marker particles below (21) and (22).

dx _p / dt = V _c (21)
dS _p / dt = 1 (22)
In the above formulas (21) and (22), t is the elapsed time from the start of supplying the marker particles from the supply port of the virtual distributor, and V _c is the empty of the reaction liquid flowing inside the reactor 91. Tower speed.

  The tracer experiment simulation unit 12 samples the marker particles at the outlet of the virtual distributor, acquires the residence time distribution of the marker particles, and integrates the residence time distribution over time. That is, the tracer experiment simulation unit 12 generates simulation data in which the concentration of the marker particles at the discharge port is associated with the elapsed time from the start of supplying the marker particles to the supply port.

(Processing flow in the selectivity calculation device 11)
Next, an example of a processing flow in the selectivity calculation apparatus 11 will be described with reference to FIG. FIG. 10 is a flowchart illustrating an example of a process flow in the selectivity calculation apparatus 11.

  First, when receiving an instruction to perform a simulation from the user, the tracer experiment simulating unit 12 receives the reactor at the same superficial velocity as the superficial velocity of the reaction liquid flowing inside the reactor 91 as described above. A simulation is performed in which a tracer is supplied to the supply port of the virtual distributor and the tracer of the virtual distributor is tracked while flowing a fluid inside the virtual distributor having a volume smaller than the volume of 91. Simulation data indicating the change with time of the tracer concentration is generated (S21).

  The tracer experiment simulation unit 12 stores the generated simulation data in the storage unit 7.

  The axial mixing coefficient calculation unit 4 uses the simulation data stored in the storage unit 7, the superficial velocity of the reactor 91, and the axial length of the virtual circulation device to define an axial mixing coefficient that defines a residence time distribution function. Is calculated (S22).

  Since the subsequent processing flow is the same as the processing flow in the selectivity calculation apparatus 1, the description thereof is omitted.

(Effect of the selectivity calculation device 11)
As described above, the selectivity calculation device 11 performs simulation to generate data indicating the change over time in the concentration of the tracer at the outlet of the distributor.

  Therefore, it is possible to obtain the data in a shorter time than to actually measure the change over time of the tracer concentration, and to reduce the cost for calculating the number of mixing stages and the selectivity. In addition, by performing simulation, it is possible to easily obtain data on various shapes of distributors.

〔Example〕
In this example, an example in which the number of mixing stages and the selectivity are calculated using the selectivity calculation system 40 according to Embodiment 1 will be described.

The volume of the circulation device 21 of the simulation apparatus 20 is 0.106 m ³ , the tower diameter is 0.3 m, the cross-sectional area of the circulation device 21 is 0.0707 m ² , and the distance from the supply port 21a to the discharge port 21b is The length (length in the axial direction) is 1.5 m. These numerical values are stored in the storage unit 7 in advance.

The volume of the reactor 91 is 200 m ³ , and the volume (0.106 m ³ ) of the flow vessel 21 is smaller than the volume of the reactor 91. The volume flow rate of the reaction liquid flowing through the reactor 91 is 300,000 kg / h, and the superficial velocity is 0.0117 m / s.

In the reactor 91, an intermediate product R is generated from the raw material A, and a by-product S that is a final product is further generated from the intermediate product R. The reaction rate constant k ₁ of the reaction in which the intermediate product R is generated from the raw material A is 0.0002 s ⁻¹ , and the reaction rate constant k ₂ of the reaction in which the by-product S is generated from the intermediate product R is 0.001 s ⁻¹ .

  The superficial velocity value and the reaction rate constant are obtained in advance and stored in the storage unit 7.

(Measurement of tracer concentration in the simulator 20)
In order to flow the fluid into the circulation device 21 at the same superficial velocity as the superficial velocity (0.0117 m / s) of the reaction liquid flowing inside the reactor 91, the control device 30 has a speed of 49.8 L / min. Then, water was supplied from the supply port 21a. Moreover, the control apparatus 30 supplied air at the speed | rate of 161.9NL / min.

  After the water flowing inside the circulation device 21 reaches a steady state, the control device 30 adds 3% (w / w) sodium chloride as a tracer from the supply port 21a to the inside of the circulation device 21 at a speed of 2.3 L / min. The concentration meter 22 was started to measure the concentration of sodium chloride at the outlet 21b. The densitometer 22 measured the electrical conductivity of the solution at the outlet 21b as the concentration of sodium chloride.

  After measuring the electrical conductivity for a certain period of time, the densitometer 22 transmitted the measurement result to the selectivity calculating device 1.

(Calculation of the number of mixing stages and the selectivity in the selectivity calculation device 1)
The input control unit 3 acquires the measurement result of the sodium chloride concentration output from the densitometer 22 and stores the measurement result in the storage unit 7.

  Next, the axial mixing coefficient calculation unit 4 optimized the axial mixing coefficient D in the following equation (23) using the measurement result, superficial velocity and axial length stored in the storage unit 7.

At this time, the axial mixing coefficient calculation unit 4 uses a forward difference (Eulerian explicit method) as a time difference, and QUICK (quadratic upstream interpolation for convective) for diffusing the convection term (the second term on the left side of equation (23)). kinematics), the center difference is used for diffusing the diffusion term (the term on the right side of equation (23)), and the KH method is used as a method for optimizing the axial mixing coefficient D. The optimized axial mixing factor D was 0.00311 m ² / s.

  The forward difference, center difference, and QUICK are described in “Numerical Fluid Dynamics” (Seiichi Koshizuka, Bafukan, April 18, 1997, p. 15, 25-26, 35-36). The KH method is described in “Numerical analysis program by Visual Basic” (Hideo Kuroda, CQ Publishing Co., Ltd., issued April 20, 2002, p. 233-235).

  FIG. 11 is a graph showing the actually measured time-dependent change in sodium chloride concentration at the outlet 21b and the time-dependent change in sodium chloride concentration indicated by the residence time distribution function having the optimized axial mixing coefficient D. is there. As shown in the figure, it can be seen that the measurement result and the theoretical value almost coincide. That is, the axial mixing coefficient D is appropriately optimized. In addition, the vertical axis | shaft of the graph shown to the same figure has shown the relative value which made the maximum value of sodium chloride density | concentration "1".

The axial mixing coefficient calculation unit 4 outputs the optimized axial mixing coefficient D (D = 0.00311 m ² / s) to the mixing stage number calculation unit 5.

  The first calculation unit 51 of the mixing stage number calculating unit 5 includes the axial mixing coefficient D, the superficial velocity U (U = 0.0117 m / s) acquired from the storage unit 7, and the tower diameter d (d = d = 0.3 m) was substituted into the following equation (23) to calculate the Peclet number Pe.

Pe = Ud / D (23)
The first calculation unit 51 outputs the calculated Peclet number Pe (Pe = 1.13) to the second calculation unit 52.

  The second calculation unit 52 calculates the mixing stage number N (N = 1.41) by substituting the Peclet number Pe calculated by the first calculation unit 51 into the following equation (24), and selects the calculated mixing stage number N It output to the rate calculation part 6.

When the process simulation unit 61 of the selectivity calculation unit 6 receives the mixing stage number N, the concentration C _A0 (7.65 mol / l) of the raw material A stored in the storage unit 7 before the reaction, the reaction rate constant k _1. (K ₁ = 0.0002 s ⁻¹ ), reaction rate constant k ₂ (k ₂ = 0.001 s ⁻¹ ), and mixing stage number N (N = 1.41), concentration C _{A of} raw material _A ( C _A = 5.61 mol / l) and the concentration C _R of intermediate product _R (C _R = 0.836 mol / l) were calculated.

The numerical computation unit 62, the concentration C _A0 before the reaction of the starting substance _A, the concentration C _R of the concentration C _A and intermediate products R of the starting substance A process simulating section 61 is determined by the following equation (25) The selectivity S _R (S _R = 0.409) was calculated.

S _R = C _R / (C _A0 −C _A ) (25)
The selection rate calculation unit 6 outputs the calculated selection rate and the number of mixing stages to the display control unit 9, and the display control unit 9 outputs the selection rate S _R (S _R = 0.409) and the number of mixing stages N to the display unit 10. (N = 1.41) was displayed.

  When the mixing stage number is not an integer but a decimal number, the selection ratio of the decimal mixing stage number is calculated based on the two selection rates calculated from the two integer mixing stage numbers closest to the decimal mixing stage number. Can be calculated. For example, when the number of mixing stages is “2.5”, the selection ratio corresponding to the number of mixing stages “2.5” is calculated from the selection ratio corresponding to the number of mixing stages “2” and the selection ratio corresponding to the number of mixing stages “3”. Interpolate. In addition, by calculating the flow of a part of the fluid flow in the case of the mixing stage number “3” and reducing the mixing amount, the fluid flow in the case of the mixing stage number “2.5” is calculated, You may obtain | require the selectivity in the case of the number of mixing stages "2.5" from a calculation result.

[Reference example]
FIG. 12 is a graph showing the relationship between the number of mixing stages and the selectivity, and shows how the selectivity increases when the number of mixing stages is increased. The reaction rate constant is the same as that shown in the above examples.

  As shown in the figure, the selectivity increases as the number of mixing stages increases. However, the increase rate of the selectivity is the largest when the number of mixing stages is increased from 1 to 2, and the increase rate gradually decreases thereafter. For this reason, even if the number of mixing stages is increased gradually, the selectivity does not increase so much, so it is important to obtain an appropriate number of mixing stages so that a selection ratio that matches the cost required to increase the number of mixing stages can be obtained. It turns out that it is.

(Example of change)
The present invention is not limited to the above-described embodiments, and various modifications are possible within the scope shown in the claims, and embodiments obtained by appropriately combining technical means disclosed in different embodiments. Is also included in the technical scope of the present invention.

  For example, the input control unit 3, the axial mixing coefficient calculation unit 4, and the mixing stage number calculation unit 5 may be realized as the mixing stage number calculation device 2 as a device independent of other functional blocks. Similarly, the selectivity calculation unit 6 may be realized as an independent device as a selectivity calculation device.

  In the above description, the method of calculating the selectivity for the two-step sequential reaction of A → R and R → S has been described as the sequential reaction. However, for the sequential reaction of three or more steps, the selectivity is obtained from the number of mixing stages. May be.

  In addition, each block of the selection rate calculation device 1 and the selection rate calculation device 11 described above, in particular, the axial mixing coefficient calculation unit 4, the mixing stage number calculation unit 5, the selection rate calculation unit 6, and the tracer experiment simulation unit 12, You may comprise by a logic and may implement | achieve by software using CPU as follows.

  That is, the selectivity calculation device 1 and the selection rate calculation device 11 develop a central processing unit (CPU) that executes instructions of a control program that realizes each function, a read only memory (ROM) that stores the program, and the program. A random access memory (RAM), and a storage device (recording medium) such as a memory for storing the program and various data. An object of the present invention is to provide program codes (execution format program, intermediate program) of control programs (mixing stage number program, selection rate calculation program) of the selection rate calculation device 1 and the selection rate calculation device 11 which are software for realizing the functions described above. A recording medium in which a code program and a source program) are recorded so as to be readable by a computer is supplied to the selectivity calculating apparatus 1 and the selectivity calculating apparatus 11, and the computer (or CPU or MPU) is recorded on the recording medium. This can also be achieved by reading and executing the program code.

  Examples of the recording medium include a tape system such as a magnetic tape and a cassette tape, a magnetic disk such as a floppy (registered trademark) disk / hard disk, and an optical disk such as a CD-ROM / MO / MD / DVD / CD-R. Card system such as IC card, IC card (including memory card) / optical card, or semiconductor memory system such as mask ROM / EPROM / EEPROM / flash ROM.

  Further, the selection rate calculation device 1 and the selection rate calculation device 11 may be configured to be connectable to a communication network, and the program code may be supplied via the communication network. The communication network is not particularly limited. For example, the Internet, intranet, extranet, LAN, ISDN, VAN, CATV communication network, virtual private network, telephone line network, mobile communication network, satellite communication. A net or the like is available. Further, the transmission medium constituting the communication network is not particularly limited. For example, even in the case of wired such as IEEE 1394, USB, power line carrier, cable TV line, telephone line, ADSL line, etc., infrared rays such as IrDA and remote control, Bluetooth ( (Registered trademark), 802.11 wireless, HDR, mobile phone network, satellite line, terrestrial digital network, and the like can also be used. The present invention can also be realized in the form of a computer data signal embedded in a carrier wave in which the program code is embodied by electronic transmission.

  Since the number of mixing stages and the selectivity in the sequential reaction can be determined appropriately, it can be used as a mixing stage number calculating apparatus or a selectivity calculating apparatus for setting the reaction conditions for the sequential reaction.

It is a functional block diagram which shows the structure of the selection rate calculation apparatus contained in the selection rate calculation system which concerns on one Embodiment of this invention. It is the schematic which shows the structure of the selectivity calculation system which concerns on one Embodiment of this invention. It is the schematic which shows the structure of a reaction apparatus. It is a graph which shows an example of the measurement result of the concentration of a tracer. It is a graph which shows the relationship between an axial direction mixing coefficient and the time-dependent change of the concentration of a tracer. (A) is a graph which shows the relationship between the axial direction mixing coefficient D and the mixing stage number N, (b) is a graph which shows the relationship between the axial direction mixing coefficient D and the Peclet number. It is a flowchart which shows an example of the flow of a process in the said selection rate calculation apparatus. It is a flowchart which shows an example of the flow of a process in a simulation apparatus. It is the schematic which shows the structure of the selectivity calculation apparatus which concerns on another embodiment of this invention. It is a flowchart which shows an example of the flow of a process in the said selection rate calculation apparatus. It is a graph which shows the time-dependent change of the sodium chloride concentration actually measured, and the time-dependent change of the sodium chloride concentration indicated by the residence time distribution function having the optimized axial mixing coefficient. It is a graph which shows the relationship between the number of mixing stages and a selectivity. It is a figure which shows an example of a sequential reaction. It is a graph which shows the relationship between a reaction rate and a selectivity.

Explanation of symbols

DESCRIPTION OF SYMBOLS 1 Selection rate calculation apparatus 2 Mixed stage number calculation apparatus 3 Input control part (tracer data acquisition means)
4 Axial mixing coefficient calculation unit (tracer data acquisition means, axial mixing coefficient calculation means)
5 Mixing stage number calculation unit (mixing stage number calculating means)
6 Selection rate calculation unit (selection rate calculation means)
11 Selectivity Calculation Device 12 Tracer Experiment Simulation Unit (Tracer Data Generation Means)
20 Simulating device 21 Distributor 21a Supply port 21b Discharge port 51 First calculation unit (mixing stage number calculating means)
52 2nd operation part (mixing stage number calculation means)
61 Process simulation part (selection rate calculation means)
62 Numerical operation unit (selection rate calculation means)
91 reactor

Claims (6)

A cylindrical reactor that circulates a reaction solution in one direction and sequentially generates a plurality of stages of chemical reaction in the reaction solution is connected to a plurality of complete mixing vessels of equal volume in series. A mixing stage number calculating device that calculates the number of mixing stages, which is the number of complete mixing tanks when modeled into a model,
The flow rate per unit cross-sectional area in the flow direction of the reactor and the flow rate per unit time is defined as the liquid flow rate, and at the same liquid flow rate as the reaction liquid flowing through the reactor, the flow rate is the same as the flow rate of the reaction solution. Tracer data showing the change over time in the concentration of the tracer at the fluid outlet of the flow after starting to supply a tracer that follows the flow of the fluid to the fluid supply of the distributor while flowing the fluid Tracer data acquisition means for acquiring
Using the tracer data acquired by the tracer data acquisition means, the liquid flow velocity, and the length from the supply port to the discharge port of the distributor, a residence time distribution function that approximates the change with time of the concentration of the tracer An axial mixing coefficient calculating means for calculating an axial mixing coefficient to be defined;
Using the axial mixing coefficient calculated by the axial mixing coefficient calculating means, the liquid flow velocity, and the tower diameter of the flow vessel, and a mixing stage number calculating means for calculating the mixing stage number of the reactor ,
The axial mixing coefficient calculation means is the following equation (1)

(However, in the above equation (1), C is the concentration of the tracer, U is the liquid flow velocity, z is the length from the supply port to the discharge port, t is the elapsed time from the start of supplying the tracer to the supply port, D Means axial mixing coefficient)
Calculate the axial mixing coefficient using
The mixing stage number calculating means calculates the Peclet number using the following equation (2):
Pe = Ud / D (2)
(In the above equation (2), U is the liquid flow velocity, d is the tower diameter of the flow device, and D is the axial mixing coefficient.)
Calculated Peclet number is the following formula (3)

(However, in the above equation (3), Pe means the Peclet number and N means the number of mixing stages)
Mixing stages calculation apparatus characterized that you calculate the mixing stages of the reactor into the equation. Tracer data generation means for generating the tracer data by simulation,
2. The mixed stage number calculating apparatus according to claim 1, wherein the tracer data acquisition unit acquires the tracer data generated by the tracer data generation unit. A program for calculating the number of mixing stages for operating the apparatus for calculating the number of mixing stages according to claim 1 or 2 for causing a computer to function as each of the means. A computer-readable recording medium on which the mixed stage number calculating program according to claim 3 is recorded. A selectivity calculation device equipped with the mixing stage number calculation device according to claim 1 or 2 ,
The reactor is modeled by connecting in series the number of the complete mixing tanks corresponding to the number of mixing stages calculated by the mixing stage number calculating means, and the selection is the ratio of the target product to the reactants in the sequential reaction. A selection rate calculation device comprising a selection rate calculation means for calculating a rate. A cylindrical reactor that circulates a reaction solution in one direction and sequentially generates a plurality of stages of chemical reaction in the reaction solution is connected to a plurality of complete mixing vessels of equal volume in series. A mixing stage number calculation method in a mixing stage number calculating device that calculates the number of mixing stages, which is the number of complete mixing tanks when modeled into a model,
The flow rate per unit cross-sectional area in the flow direction of the reactor and the flow rate per unit time is defined as the liquid flow rate, and at the same liquid flow rate as the reaction liquid flowing through the reactor, the flow rate is the same as the flow rate of the reaction solution. Tracer data showing the change over time in the concentration of the tracer at the fluid outlet of the flow after starting to supply a tracer that follows the flow of the fluid to the fluid supply of the distributor while flowing the fluid Tracer data acquisition process to acquire
Residence time distribution function that approximates the change over time of the concentration of the tracer using the tracer data acquired in the tracer data acquisition step, the liquid flow velocity, and the length from the supply port to the discharge port of the distributor. An axial mixing coefficient calculating step for calculating an axial mixing coefficient that defines
A mixing stage number calculating step for calculating the mixing stage number of the reactor using the axial mixing coefficient calculated in the axial mixing coefficient calculating step, the liquid flow velocity, and the tower diameter of the circulation device. See
In the axial mixing coefficient calculation step, the following equation (4)

(However, in the above equation (4), C is the concentration of the tracer, U is the liquid flow velocity, z is the length from the supply port to the discharge port, t is the elapsed time from the start of supplying the tracer to the supply port, D Means axial mixing coefficient)
Calculate the axial mixing coefficient using
In the mixing stage number calculating step, the Peclet number is calculated using the following formula (5):
Pe = Ud / D (5)
(However, in the above equation (5), U is the liquid flow velocity, d is the diameter of the flow channel, and D is the axial mixing coefficient.)
Calculated Peclet number is the following formula (6)

(However, in the above formula (6), Pe means the Peclet number and N means the number of mixing stages)
The number of mixing stages is calculated by substituting into the number of mixing stages .

Images