Fluid analysis simulation device, method, and computer program for calculating precipitation reaction

Abstract

A fluid analysis simulation device for calculating a precipitation reaction according to an embodiment of the present invention may comprise: an input unit for receiving an input of data on a fluid to be analyzed; a primary particle calculation unit configured to calculate generation, growth, movement, and agglomeration of primary particles in the fluid; and a secondary particle calculation unit configured to calculate generation of secondary particles in the fluid and calculate movement, collision, or agglomeration of the secondary particles, wherein the generation of the secondary particles is calculated on the basis of the agglomeration of the primary particles.

Description

Fluid analysis simulation device, method and computer program for calculating sedimentation reactions

[0001] The present invention relates to a device, method and computer program for performing fluid analysis simulation to calculate a sedimentation reaction in a fluid.

[0002] Computational Fluid Dynamics (CFD) is a branch of fluid mechanics that uses computers to numerically analyze the dynamic behavior of fluids. CFD calculates fluid flow by discretizing the Navier-Stokes equations, a set of partial differential equations, using methods such as the Finite Difference Method (FDM), the Finite Element Method (FEM), the Finite Volume Method (FVM), and Smoothed Particle Hydrodynamics (SPH).

[0003] There are two methods for calculating the Navier-Stokes equations: a grid-based method that discretizes the spatial domain into a small spatial grid (mesh or grid) and performs calculations; and a particle-based method that expresses the fluid as a collection of a large number of particles.

[0004] Meanwhile, precipitation, a type of chemical reaction, is a phenomenon in which a solid separates from a solution. This refers to the formation of solid crystals from dissolved substances within the solution. This phenomenon can be observed as the chemical reaction reaches equilibrium. Precipitation reactions are widely used in processes involving chemicals, nanoparticles, ceramic materials, and pharmaceuticals.

[0005] In addition, co-precipitation means simultaneously precipitating a substance that is difficult to precipitate alone by adding another substance that is easy to precipitate, and is utilized in secondary battery material processes, radiochemistry, and biotechnology, which have recently attracted industrial attention, and the industrial fields in which it is continuously utilized are expanding.

[0006] In fluid analysis related to this, when trying to simulate precipitation, in which solid particles are created and grow in size by chemical reactions within the fluid, along with calculating the dynamic movement of the fluid itself, complexity may be added to the calculation method and scale based on grids or particles, so it is required to secure reasonable computational resources and reliable accuracy.

[0007] One purpose of the present invention is to provide a fluid analysis simulation that calculates the formation of sediment in a fluid to be analyzed based on interactions such as formation, growth, movement, and aggregation of particles.

[0008] Another object of the present invention is to provide a fluid analysis simulation configured to calculate dynamic changes in the formation and size growth of sediments by repeatedly and stepwise simulating the formation and agglomeration of particles.

[0009] However, the technical tasks that this embodiment seeks to accomplish are not limited to the technical tasks described above, and other technical tasks may exist.

[0010] As a means for achieving the above-described technical task, a fluid analysis simulation device for calculating a sedimentation reaction according to one embodiment of the present invention includes an input unit for receiving data regarding a fluid to be analyzed; a primary particle calculation unit configured to calculate the generation, growth, movement, and aggregation of primary particles within the fluid; and a secondary particle calculation unit configured to calculate the generation of secondary particles within the fluid and the movement, collision, or aggregation of the secondary particles, wherein the generation of the secondary particles is calculated based on the aggregation of the primary particles.

[0011] According to another embodiment of the present invention, a fluid analysis simulation method for calculating a sedimentation reaction includes an input step of receiving data on a fluid to be analyzed; a first particle calculation step of calculating the generation, growth, movement, and aggregation of first particles within the fluid; and a second particle calculation step of calculating the generation of second particles within the fluid and calculating the movement, collision, or aggregation of the second particles, wherein the generation of the second particles is calculated based on the aggregation of the first particles.

[0012] The above-described problem-solving methods are merely exemplary and should not be construed as limiting the present invention. In addition to the exemplary embodiments described above, additional embodiments may exist, as described in the drawings and detailed description of the invention.

[0013] According to any one of the problem solving means of the present invention described above, the reaction of forming a sediment can be accurately predicted by simulating complex interactions such as generation, growth, movement and aggregation of particles in a fluid.

[0014] In addition, according to an embodiment of the present invention, the dynamic changes of a complex system can be accurately predicted by expanding the calculation scale by simulating the growth and aggregation of particles leading to primary and secondary particles.

[0015] Furthermore, the present invention can provide solutions for various industrial needs, such as chemical, pharmaceutical, nanoparticle, and ceramic processes, by simulating and predicting precipitation reactions occurring within a fluid along with the dynamic movement of the fluid.

[0016] Figure 1 is a configuration diagram of a fluid analysis simulation device according to one embodiment of the present invention.

[0017] FIG. 2 is a drawing showing a process of calculating nucleus generation in a nucleus generation unit of a first particle operation unit according to one embodiment of the present invention.

[0018] FIG. 3 is a drawing showing a process of calculating the growth of a primary particle in a growth calculation unit of a primary particle calculation unit according to one embodiment of the present invention.

[0019] FIG. 4 is a drawing showing a process of calculating the movement of a primary particle in a movement operation unit of a primary particle operation unit according to one embodiment of the present invention.

[0020] FIG. 5 is a drawing showing a process of calculating the aggregation of primary particles in the aggregation operation unit of the primary particle operation unit according to one embodiment of the present invention.

[0021] FIG. 6 is a diagram illustrating a process of calculating movement, collision, or aggregation of secondary particles in a secondary particle calculation unit according to one embodiment of the present invention.

[0022] Figure 7 is a flowchart of a fluid analysis simulation method according to one embodiment of the present invention.

[0023] Below, with reference to the attached drawings, embodiments of the present invention are described in detail so that those skilled in the art can easily implement them. However, the present invention may be implemented in various different forms and is not limited to the embodiments described herein. In the drawings, irrelevant parts have been omitted for clarity of description, and similar reference numerals have been used throughout the specification to indicate similar elements.

[0024] Throughout the specification, when a part is said to be "connected" to another part, this includes not only cases where it is "directly connected," but also cases where there are other components intervening or where it is "electrically connected" with other elements intervening. Furthermore, when a part is said to "include" a component, this should be understood to mean that, unless specifically stated to the contrary, it may include other components rather than excluding them, and does not preclude the presence or addition of one or more other features, numbers, steps, operations, components, parts, or combinations thereof.

[0025] In this specification, the term 'unit' includes a unit realized by hardware, a unit realized by software, and a unit realized using both. In addition, one unit may be realized by using two or more pieces of hardware, and two or more units may be realized by one piece of hardware. Meanwhile, the '~ unit' is not limited to software or hardware, and the '~ unit' may be configured to be in an addressable storage medium or may be configured to reproduce one or more processors. Therefore, as an example, the '~ unit' includes components such as software components, object-oriented software components, class components, and task components, as well as processes, functions, attributes, procedures, subroutines, segments of program code, drivers, firmware, microcode, circuits, data, databases, data structures, tables, arrays, and variables. The functionality provided within the components and '~sub-units' may be combined into a smaller number of components and '~sub-units' or further separated into additional components and '~sub-units'. Furthermore, the components and '~sub-units' may be implemented to activate one or more CPUs within the device or secure multimedia card.

[0026] Some of the operations or functions described herein as being performed by a terminal or device may instead be performed by a server connected to the terminal or device. Similarly, some of the operations or functions described as being performed by a server may also be performed by a terminal or device connected to the server.

[0027] Hereinafter, an embodiment of the present invention will be described in detail with reference to the attached drawings.

[0028] Fig. 1 is a configuration diagram of a fluid analysis simulation device (100) according to one embodiment of the present invention. Referring to Fig. 1, the fluid analysis simulation device (100) may include an input unit (110), a first particle operation unit (120), and a second particle operation unit (130).

[0029] The fluid analysis simulation device (100) according to the present embodiment may include a server, a desktop, a laptop, a kiosk, a smartphone, or a tablet PC. However, the fluid analysis simulation device (100) is not limited to the devices exemplified above. That is, the fluid analysis simulation device (100) may include any device equipped with a processor that performs a fluid analysis simulation method to calculate the sedimentation reaction described below.

[0030] The fluid analysis simulation device (100) according to the present embodiment can perform a simulation to predict the behavior of fluids and particles by calculating a precipitation reaction. Precipitation is a phenomenon in which a solid separates from a solution, meaning that a substance dissolved in the solution is formed into a solid crystal. The precipitation reaction can be observed during the process in which a chemical reaction reaches an equilibrium state. The fluid analysis simulation device (100) according to the present embodiment can simulate the precipitation process and provide the process and results to the user by calculating the process in which particle nuclei are generated, grown, moved, and / or aggregated within the fluid by the components described below.

[0031] The input unit (110) can receive data regarding the fluid being analyzed for fluid analysis simulation. For example, the input unit (110) can receive data regarding the analysis target from an external device such as a user terminal.

[0032] The input unit (110) may also receive data regarding the fluid being analyzed through communication with an external server. The data regarding the analysis target may include information regarding the flow information and analysis conditions of the fluid being analyzed, and may include, for example, at least one of the initial density, viscosity, and initial velocity of the fluid being analyzed.

[0033] Additionally, in this embodiment, data regarding the fluid to be analyzed may further include a chemical reaction formula in the fluid in which a precipitation reaction may occur, the type and concentration of chemical reaction substances, equilibrium constants, reaction conditions, etc.

[0034] For reference, although not illustrated in FIG. 1, the fluid analysis simulation device (100) according to the present embodiment may further include a grid generation unit that generates a calculation grid system and / or an output grid system based on input fluid-related data. The grid generation unit may generate a grid system for all or part of a space to be analyzed. The grid generation unit may determine the grid spacing of the grid system based on data such as the position and velocity of the analysis target. The grid generation unit may generate a grid system in which the grid spacing varies depending on the area.

[0035] FIG. 2 is a diagram showing a process of calculating nucleus generation in a nucleus generation unit of a primary particle operation unit (120) according to an embodiment of the present invention. FIG. 3 is a diagram showing a process of calculating the growth of a primary particle in a growth operation unit of a primary particle operation unit (120) according to an embodiment of the present invention, and FIG. 4 is a diagram showing a process of calculating the movement of a primary particle in a movement operation unit of a primary particle operation unit (120) according to an embodiment of the present invention. In addition, FIG. 5 is a diagram showing a process of calculating the agglomeration of a primary particle in an agglomeration operation unit of a primary particle operation unit (120) according to an embodiment of the present invention.

[0036] Referring to FIGS. 2 to 5, the primary particle calculation unit (120) may be configured to calculate the generation, growth, movement, and aggregation of primary particles within a fluid. Primary particles may refer to solid particles at the stage where sedimentation first begins within the fluid or solution being analyzed.

[0037] Specifically, to simulate the generation of primary particles, the primary particle calculation unit (120) may include a nucleus generation unit. The nucleus generation unit may calculate whether nuclei are formed based on the equilibrium constant (K) of a chemical reaction in a fluid and the concentration of a chemical reactant.

[0038] For example, the nucleation unit can calculate the production of primary particles based on the classical nucleation theory (CNT). The nucleation unit can calculate the production of primary particles based on the mathematical formula shown in Fig. 2.

[0039] In the nucleation section, nuclei are calculated based on classical nucleation theory and named as primary particles, so that the concentration of substances in the solution can be reflected in the rate of precipitate formation, and particle-to-particle interactions are possible in subsequent processes with primary particles as units.

[0040] In this embodiment, in order to calculate the growth of the primary particle, the primary particle calculation unit (120) may include a growth calculation unit. The growth calculation unit may calculate the process in which the particle grows through precipitation on the nuclei generated by the nucleus generation unit.

[0041] In the growth calculation unit of this embodiment, the growth of primary particles through heterogeneous precipitation can be calculated, and the growth of primary particles can be calculated based on the degree of supersaturation of the fluid and the rate of chemical reaction.

[0042] The growth calculation unit can calculate the growth of the primary particle based on a one-dimensional diffusion equation, as illustrated in Fig. 3. Furthermore, the growth calculation unit can be based on a one-dimensional reaction algorithm based on the Zener Model, and can calculate the growth rate and size of the primary particle by changing the grid system according to the growing size of the primary particle.

[0043] In this embodiment, in order to simulate the movement of the primary particle, the primary particle operation unit (120) may include a movement operation unit.

[0044] Specifically, the motion calculation unit can calculate the motion of primary particles based on the mutual repulsion caused by the surface charges of the primary particles. For example, if the fluid being analyzed is a basic solution, the generated primary particles can acquire surface charges through proton abstraction, and the motion calculation unit can reflect this as a repulsion force.

[0045] Additionally, the movement operation unit can calculate the movement of the primary particle based on the maximum movement distance of the primary particle determined according to the concentration of the chemical reaction substance in the fluid.

[0046] As illustrated in Fig. 4, a movement algorithm based on a diffusion model can be applied to the movement operation unit, and the primary particle can be calculated to move a distance of a random value less than or equal to the maximum possible movement distance. In this embodiment, the diffusion analysis can be performed using the Monte Carlo-Potts model.

[0047] Meanwhile, in order to calculate the aggregation of the primary particles, the primary particle calculation unit (120) of the present embodiment may include an aggregation calculation unit.

[0048] In the agglomeration operation section, the agglomeration of primary particles can be calculated based on the van der Waals force and turbulent agglomeration according to the growth of the primary particles. When the attractive force between the primary particles becomes greater than the repulsive force due to the growth of the primary particles, agglomeration of the primary particles can occur.

[0049] Additionally, as illustrated in FIG. 5, the aggregation calculation unit can calculate the aggregation of the primary particles based on the attractive force, repulsive force, stirring energy, and probability distribution between the primary particles. Specifically, algorithms based on the Kinetic Monte Carlo and Monte Carlo-Potts models can be applied to determine the aggregation of the primary particles.

[0050] At this time, the attractive and repulsive forces between the primary particles can be calculated based on the concentration of the chemical reaction substance in the fluid being analyzed, the stirring speed, the size of the primary particles, and the chemical composition of the surface of the primary particles.

[0051] FIG. 6 is a diagram illustrating a process of calculating the movement, collision, or aggregation of secondary particles in a secondary particle calculation unit (130) according to one embodiment of the present invention. In addition to the primary particle calculation unit (120) described above, the fluid analysis simulation device (100) according to one embodiment of the present invention may further include a secondary particle calculation unit (130).

[0052] The secondary particle calculation unit (130) can calculate the generation of secondary particles within a fluid. In this embodiment, the generation of secondary particles can be calculated based on the aggregation of primary particles. That is, the primary particles that have undergone the aggregation described above can be named secondary particles.

[0053] The secondary particle operation unit (130) is configured to operate on the movement, collision, or aggregation of secondary particles, thereby simulating a sedimentation reaction.

[0054] Specifically, as illustrated in FIG. 6, the secondary particle calculation unit (130) can first calculate the boundary region of secondary particles and determine whether mutual invasion of the boundary region occurs. Then, if mutual invasion of the boundary region occurs, the mutually invaded secondary particles can be calculated as being coherent based on a preset probability.

[0055] Furthermore, the cohesion operation unit can repeat the above process with secondary particles calculated to be cohesive. That is, the boundary area of ​​the cohesive secondary particles can be recalculated, and whether or not they invade each other can be determined, so that the invaded secondary particles can be calculated to be more cohesive.

[0056] Meanwhile, although not illustrated in FIG. 1, the fluid simulation device according to the present embodiment may further include a simulation execution unit. The simulation execution unit may perform a fluid analysis simulation based on the output grid system previously generated by the grid generation unit, and may provide a visual result to the user by outputting the behavior including the sedimentation reaction of the fluid being analyzed.

[0057] According to an embodiment of the present invention, a fluid analysis simulation device can simulate and predict the formation of sediments through the interaction of particles generated, growing, moving, and coagulating within a fluid under conditions where a sedimentation reaction occurs. In particular, by reflecting the coagulated primary particles or information about them into the formation of secondary particles, the simulation scale can be varied, and the sediment formation process can be rapidly and accurately predicted.

[0058] According to this embodiment of the present invention, the dynamic movement of the fluid can be calculated and predicted on a grid or particle basis, while simulating solid precipitates formed within the fluid, thereby providing solutions for various industrial needs such as chemical, pharmaceutical, nanoparticle, and ceramic processes utilizing precipitation reactions.

[0059] FIG. 7 is a flowchart of a fluid analysis simulation method according to one embodiment of the present invention. The fluid analysis simulation method performed in the device (100) illustrated in FIG. 1 may include steps that are processed in time series by the device (100) according to the embodiment illustrated in FIG. 7. Therefore, even if the content is omitted below, it also applies to the method for performing a fluid analysis simulation performed in the device (100) according to the embodiment illustrated in FIG. 1.

[0060] In the input step (S710), the device (100) can receive data regarding the fluid to be analyzed.

[0061] In the first particle operation step (S720), the device (100) can calculate the generation, growth, movement, and aggregation of first particles in a fluid.

[0062] In the secondary particle calculation step (S730), the device (100) can calculate the generation of secondary particles within the fluid and calculate the movement, collision, or aggregation of the secondary particles. In the secondary particle calculation step, the generation of secondary particles can be calculated based on the aggregation of the primary particles.

[0063] In the above description, steps S710 to S730 may be further divided into additional steps or combined into fewer steps, depending on the implementation of the present invention. Furthermore, some steps may be omitted as needed, and the order of steps may be switched.

[0064] The method for performing a fluid analysis simulation in the fluid analysis simulation device described through FIGS. 1 to 7 may also be implemented in the form of a computer program stored on a medium executed by a computer or a recording medium containing instructions executable by a computer. In addition, the method for performing a fluid analysis simulation in the fluid analysis simulation device described through FIGS. 1 to 7 may also be implemented in the form of a computer program stored on a medium executed by a computer.

[0065] Computer-readable media can be any available media that can be accessed by a computer, and includes both volatile and nonvolatile media, removable and non-removable media. Computer-readable media can also include computer storage media. Computer storage media includes both volatile and nonvolatile, removable and non-removable media implemented in any method or technology for storage of information, such as computer-readable instructions, data structures, program modules, or other data.

[0066] The foregoing description of the present invention is for illustrative purposes only, and those skilled in the art will readily appreciate that the present invention can be readily modified into other specific forms without altering the technical spirit or essential characteristics of the present invention. Therefore, the embodiments described above should be understood as illustrative in all respects and not restrictive. For example, each component described as a single entity may be implemented in a distributed manner, and similarly, components described as distributed may be implemented in a combined manner.

[0067] The scope of the present invention is indicated by the claims described below rather than the detailed description above, and all changes or modifications derived from the meaning and scope of the claims and their equivalent concepts should be interpreted as being included in the scope of the present invention.

[0068] The present invention can provide solutions for various industrial needs, such as chemical, pharmaceutical, nanoparticle, and ceramic processes, by simulating and predicting precipitation reactions occurring within a fluid along with the dynamic movement of the fluid.

Claims

1. In a fluid analysis simulation device for calculating sedimentation reactions, Input section for receiving data on the fluid to be analyzed; A first particle calculation unit configured to calculate the generation, growth, movement and aggregation of first particles within the fluid; and A secondary particle calculation unit configured to calculate the generation of secondary particles within the fluid and calculate movement, collision or agglomeration of the secondary particles, A fluid analysis simulation device, wherein the generation of the secondary particles is calculated based on the aggregation of the primary particles.

2. In paragraph 1, The above first particle operation unit is, A fluid analysis simulation device including a nucleation unit that calculates whether a nucleus is formed based on an equilibrium constant of a chemical reaction and a concentration of a chemical reactant in the fluid.

3. In paragraph 2, The above first particle operation unit is, A fluid analysis simulation device including a growth calculation unit that calculates the growth of the primary particles from the nuclei generated by the nucleation unit based on the degree of supersaturation and reaction rate of the fluid and a one-dimensional diffusion equation.

4. In paragraph 3, A fluid analysis simulation device, wherein the growth operation unit changes the grid system according to the growing size of the first particle and calculates the growth speed and size of the first particle.

5. In paragraph 1, The above first particle operation unit is, A fluid analysis simulation device including a movement calculation unit that calculates the movement of the first particles based on the mutual repulsion caused by the surface charge of the first particles.

6. In paragraph 1, The above first particle operation unit is, A fluid analysis simulation device including a movement calculation unit that calculates the movement of the primary particle based on the maximum movement distance of the primary particle determined according to the concentration of a chemical reaction substance in the fluid.

7. In paragraph 1, The above first particle operation unit is, A fluid analysis simulation device including a coagulation calculation unit that calculates coagulation of the first particle based on van der Waals force and turbulent coagulation according to growth of the first particle.

8. In paragraph 1, The above first particle operation unit is, A fluid analysis simulation device including a coagulation calculation unit that calculates coagulation of the first particles based on the attractive force, repulsive force, stirring energy, and probability distribution between the first particles.

9. In paragraph 8, A fluid analysis simulation device, wherein in the above cohesion operation section, the attractive and repulsive forces between the primary particles are calculated based on the concentration of the chemical reaction material in the fluid, the stirring speed, the size of the primary particles, and the chemical composition of the surface of the primary particles.

10. In paragraph 1, The above second particle operation unit is, A fluid analysis simulation device including a cohesion calculation unit that calculates a boundary area of the secondary particles and, when mutual invasion of the boundary area occurs, calculates the mutually invaded secondary particles as cohesive based on a preset probability.

11. In Article 10, A fluid analysis simulation device wherein the above coagulation operation unit recalculates the boundary area of the secondary particles calculated to be coagulated with each other, thereby further calculating coagulation between the secondary particles calculated to be coagulated with each other.

12. In a fluid analysis simulation method for calculating a precipitation reaction, An input step for receiving data on the fluid to be analyzed; A first particle operation step for calculating the generation, growth, movement and aggregation of first particles within the fluid; and Comprising a secondary particle operation step for calculating the generation of secondary particles within the fluid and calculating movement, collision or aggregation of the secondary particles; A fluid analysis simulation method, wherein the generation of the secondary particles is calculated based on the aggregation of the primary particles.

13. A computer program stored on a computer-readable recording medium including a sequence of commands for performing a fluid analysis simulation to calculate a precipitation reaction, When the above computer program is executed by a computing device, Enter data about the fluid to be analyzed, Compute the creation, growth, movement and aggregation of primary particles within the fluid, A sequence of instructions for computing the creation of secondary particles within the fluid, and computing movement, collision or agglomeration of the secondary particles; A computer program stored in a computer-readable recording medium, wherein the generation of the secondary particles is calculated based on the agglomeration of the primary particles.

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