CN-121118399-B - Medicinal liquor production flow simulation method

CN121118399BCN 121118399 BCN121118399 BCN 121118399BCN-121118399-B

Abstract

The invention relates to the technical field of medicated wine production simulation, and discloses a medicated wine production flow simulation method. The method comprises the steps of firstly obtaining a physical property parameter set and a production process parameter set of medicinal liquor production raw materials, constructing a spatial distribution model containing solvent diffusion paths and active ingredient dissolution paths through multi-scale molecular dynamics simulation, extracting core reaction areas meeting specific conditions in the model, screening out key simulation nodes, inputting the key simulation nodes into a pre-constructed multiphase flow coupling simulation system, generating optimized process parameters through iterative solution, introducing concentration field uniformity constraint and phase interface stability constraint into the convergence conditions, establishing a dynamic production flow model by combining the optimized process parameters and time-stage division of the production process parameter set, simulating space-time evolution behavior of medicinal liquor ingredients based on an unbalanced thermodynamic equation, separating the concentration evolution field and the phase distribution field from the model, carrying out multi-stage reconstruction on the concentration evolution field and the original solvent ratio, and outputting a final simulation result.

Inventors

XIAO YUN
ZHOU YUCHUN
Hui Rongchun
Hu Tingguo
HU JUN
LAI GANG

Assignees

江西大自然制药有限公司

Dates

Publication Date: 20260508
Application Date: 20250829

Claims (9)

1. The method for simulating the production flow of the medicinal liquor is characterized by comprising the following steps of: obtaining a physical property parameter set and a production process parameter set of a medicinal liquor production raw material; Analyzing a physical characteristic data set of the medicinal materials based on the physical parameter set, and constructing a spatial distribution model of medicinal liquor components through multi-scale molecular dynamics simulation, wherein the spatial distribution model comprises a solvent diffusion path and an active ingredient dissolution track; extracting a core reaction area meeting concentration gradient threshold and diffusion stability conditions from the spatial distribution model, and screening key simulation nodes with solvent diffusion path length lower than a preset path upper limit and active ingredient dissolution rate higher than dissolution rate lower limit; Inputting key simulation nodes into a pre-constructed multiphase flow coupling simulation system, generating optimized technological parameters by the multiphase flow coupling simulation system through iterative solution of a turbulence model and a mass transfer equation, and introducing concentration field uniformity constraint and phase interface stability constraint into convergence conditions of the multiphase flow coupling simulation system; combining the optimized process parameters with the time phase division of the production process parameter set, establishing a dynamic production flow model, and simulating the time-space evolution behavior of the medicinal liquor components based on an unbalanced thermodynamic equation; Separating a concentration evolution field and a phase distribution field from a dynamic production flow model, performing multi-stage reconstruction on the concentration evolution field and the original solvent ratio, and outputting a final simulation result of the medicinal liquor production flow; The establishing a dynamic production flow model comprises the following steps: performing multi-stage time alignment on the correction amount of the optimized process parameter and the original solvent ratio; Constructing a control equation set containing a concentration convection term, a diffusion term and a chemical reaction source term based on an unbalanced thermodynamic equation; and solving the time-space evolution behavior of the control equation set by adopting a explicit and implicit mixed numerical format until the interface energy of the phase distribution field tends to be stable.
2. The method for simulating the production flow of medicinal liquor according to claim 1, wherein the step of obtaining the physical property parameter set and the production process parameter set of the medicinal liquor production raw material comprises the following steps: the physical parameter set comprises medicinal material types, solvent proportions and initial concentration distribution, and the production process parameter set comprises a leaching temperature sequence, a stirring rate sequence and time phase division; Collecting microstructure images and solvent physical property detection data of medicinal materials, and extracting porosity distribution, specific surface area and solvent surface tension coefficient of the medicinal materials; Performing time phase division on the production process parameter set to generate discrete time nodes of a leaching temperature sequence and a rotating speed gradient of a stirring rate sequence; And fusing the porosity distribution, the specific surface area, the solvent surface tension coefficient, the discrete time node and the rotating speed gradient to construct a three-dimensional production process parameter matrix as an input data source.
3. The method for simulating the production flow of medicinal liquor according to claim 2, wherein the constructing the spatial distribution model of the medicinal liquor components comprises: carrying out molecular conformation spatial clustering on the initial concentration distribution of the physical parameter set, and dividing the interaction domain of solvent molecules and the active ingredients of the medicinal materials; Calculating the topological structure of a solvent diffusion path according to the energy barrier distribution of the interaction domain, and generating a dynamic distribution field with a diffusion time step as a first dimension, a medicinal material space coordinate as a second dimension and a concentration gradient as a third dimension; And verifying the physical consistency of the dynamic distribution field through the curvature change rate of the solvent diffusion path and the continuity of the dissolution track of the active ingredients.
4. The method for simulating a medicated wine production process according to claim 3, wherein the extracting the core reaction region satisfying the concentration gradient threshold and the diffusion stability condition in the spatial distribution model comprises: calculating local concentration gradient modular length and diffusion path oscillation frequency of each simulation node in the dynamic distribution field; the concentration gradient stability index of the simulation node in a preset time window is counted, and the stability index is formed by weighted integration of gradient module length variance and oscillation frequency; Setting a concentration gradient threshold and a diffusion stability threshold, and screening the simulation nodes which simultaneously meet the condition that the local concentration gradient modular length exceeds the threshold and the stability index is lower than the stability threshold as a core reaction area.
5. The method for simulating the production flow of medicinal liquor according to claim 4, wherein the iterative solution of the multiphase flow coupling simulation system comprises: Mapping the diffusion path topology of the key simulation nodes to boundary conditions of a turbulence model; Coupling a phase interface tracking algorithm in a mass transfer equation to generate a temperature correction quantity and a stirring rate correction quantity for optimizing process parameters; And calculating the variance attenuation rate of the concentration evolution field through the concentration field uniformity constraint, and detecting the interface breaking critical point of the phase distribution field through the phase interface stability constraint.
6. The method of claim 5, wherein the multi-stage reconstitution comprises: Performing discrete time phase inverse transformation on the concentration evolution field, and separating a transient concentration component and a steady concentration component of the concentration evolution field; the initial mixing proportion of the original solvent proportion is reserved, and the transient concentration component is overlapped with the initial mixing proportion according to the time-stage weight coefficient; and integrating the steady-state concentration component and the superposition result through a multi-stage reconstruction algorithm to generate a final simulation result.
7. The method according to claim 6, wherein the calculating of the concentration gradient stability index comprises: Extracting a concentration gradient vector sequence of the simulation node in a continuous time step, and calculating a modular length variance of the gradient vector sequence and a directional cosine change rate of adjacent vectors; And carrying out exponentially weighted moving average processing on the module length variance and the direction cosine change rate to generate a stability index.
8. The method for simulating the production flow of medicinal liquor according to claim 7, wherein the construction of the control equation set comprises: Introducing permeability tensor of the microstructure of the medicinal material pores into an unbalanced thermodynamic equation, tensor shrinking the permeability tensor and the concentration convection term to generate a corrected convection term, and associating the activation energy parameters of the dissolution track of the active ingredients through a chemical reaction source term.
9. The method according to claim 8, wherein the assigning of the time-phase weight coefficients comprises: And counting oscillation amplitude and frequency spectrum density of transient concentration components in discrete time stages, distributing weight coefficients of each stage according to the product of the oscillation amplitude and the frequency spectrum density, and adopting weight coefficient normalization processing to ensure conservation of multi-stage superposition.

Description

Medicinal liquor production flow simulation method Technical Field The invention relates to the technical field of medicated wine production simulation, in particular to a medicated wine production flow simulation method. Background The production of medicinal liquor is an important branch in the traditional Chinese medicine field, and the technological inheritance and the modern development of the medicinal liquor face a plurality of challenges for a long time. The traditional production process depends on empirical operation, and from the steps of raw material compatibility, leaching, ageing and the like, systematic cognition on the change rule of the components is lacking. The dissolution of the active ingredients in the medicinal materials is affected by various factors including solvent properties, temperature, time and physical structures of the medicinal materials, and the production of different batches often causes the quality difference of products due to the fine fluctuation of the factors. At present, some production enterprises try to introduce a simple parameter control method and adjust the process by monitoring indexes such as the temperature, the concentration and the like of key nodes, but the dynamic evolution process of components in a complex system is difficult to capture by the method. The diffusion path of the solvent in the medicinal materials, the interaction of the active ingredients and the solvent, and microscopic behaviors such as phase interface change in a multiphase system cannot be comprehensively represented by conventional detection means. Meanwhile, in the prior art, static analysis of a single link is concentrated, for example, only concentration change in a leaching stage is simulated, and relevance of each link in a production flow is ignored, so that a large deviation exists between a simulation result and actual production. The flow state of multiphase flow in production equipment has a significant effect on component mixing efficiency, but the traditional method is difficult to effectively couple turbulence characteristics and mass transfer processes, so that the optimization of process parameters lacks scientific theoretical support. When the production scale is enlarged, the problems are more remarkable, the phenomena of reduced raw material utilization rate, increased energy consumption and the like are frequent, and the standardization and the high-efficiency development of the production of the medicinal liquor are restricted. How to break through experience dependence and construct a dynamic simulation system capable of reflecting the whole production flow becomes a problem to be solved at present. Disclosure of Invention The invention aims to provide a method for simulating the production flow of medicinal liquor, so as to solve the problems in the prior art. In order to achieve the above object, the present invention provides a method for simulating a production process of a medicated wine, the method comprising: obtaining a physical property parameter set and a production process parameter set of a medicinal liquor production raw material; Analyzing a physical characteristic data set of the medicinal materials based on the physical parameter set, and constructing a spatial distribution model of medicinal liquor components through multi-scale molecular dynamics simulation, wherein the spatial distribution model comprises a solvent diffusion path and an active ingredient dissolution track; extracting a core reaction area meeting concentration gradient threshold and diffusion stability conditions from the spatial distribution model, and screening key simulation nodes with solvent diffusion path length lower than a preset path upper limit and active ingredient dissolution rate higher than dissolution rate lower limit; Inputting key simulation nodes into a pre-constructed multiphase flow coupling simulation system, generating optimized technological parameters by the multiphase flow coupling simulation system through iterative solution of a turbulence model and a mass transfer equation, and introducing concentration field uniformity constraint and phase interface stability constraint into convergence conditions of the multiphase flow coupling simulation system; combining the optimized process parameters with the time phase division of the production process parameter set, establishing a dynamic production flow model, and simulating the time-space evolution behavior of the medicinal liquor components based on an unbalanced thermodynamic equation; Separating a concentration evolution field and a phase distribution field from a dynamic production flow model, carrying out multi-stage reconstruction on the concentration evolution field and the original solvent ratio, and outputting a final simulation result of the medicinal liquor production flow. Preferably, the obtaining the physical property parameter set and the production process parameter set of the medicinal