249 results about "Molecular simulation" patented technology

The invention provides a molecular dynamics quantum variation simulation method and device.The molecular dynamics quantum variation simulation method comprises the steps that an initial quantum state of a target molecular system is measured to obtain a position basis vector set, then the position basis vector set and momentum basis vectors of the initial quantum state are used for constructing a parameterized quantum circuit, and the parameterized quantum circuit is obtained; and iteratively updating the parameters in the parameterized quantum circuit until the target evolution time is reached, thereby obtaining the final quantum state of the target molecular system. According to the method, a large-scale molecular simulation problem can be solved on a shallow quantum circuit, it is guaranteed that the circuit depth is only related to the Hamiltonian of a system and does not increase along with simulation time, and due to the fact that the depth of the quantum circuit is not related to evolution time, the quantum circuit depth can be improved. The method provided by the invention can be applied to simulating the processes of structural evolution, phase change and the like of the material under a long time scale.

The invention discloses a coal seam chemical outburst elimination method based on molecular dynamics, which belongs to the field of coal mine safety, and comprises the following steps: sampling and analyzing to obtain the element proportion, group composition and chemical bond connection mode of a coal sample, constructing a real coal molecular skeleton, and reducing and optimizing the molecular structure of coal by molecular simulation; the method comprises the following steps: adding a surfactant, setting the real gas content, gas pressure and environment temperature of a coal seam, establishing a micro model after the surfactant is injected into the coal seam, simulating the occurrence state and reaction process of methane molecules in the coal seam under the action of the surfactant, and determining the methane content in the coal seam by combining the migration characteristics of the methane molecules and the energy change of the system. And the concentration of the injected surfactant is optimized, so that the engineering application of large-range industrial water injection outburst elimination of the coal seam is developed. According to the method, through molecular simulation, the complex occurrence characteristics of the coal seam are considered, the concentration of the injected surface active agent is optimized, and the hydraulic measure efficiency is improved.

The invention relates to the technical field of coal bed gas resource exploration, in particular to a coal rock methane adsorption quantity correction method based on a coal macromolecular model, which comprises the following steps: characterizing coal rock physicochemical properties; constructing a three-dimensional coal macromolecular model by utilizing molecular dynamics simulation, and verifying the coal macromolecular model; detecting the free space volume of the model by adopting a molecular probe method; performing a volumetric method coal rock methane adsorption test; determining the free space volume change under the series of test pressures through helium; and replacing the coal rock free space volume measured by helium with the coal rock free space volume measured based on a methane probe in molecular simulation so as to correct the methane adsorption isotherm. The method solves the problem that accurate determination and dynamic change of the free space volume are not considered in an existing volumetric method isothermal adsorption test.

The invention relates to a method for increasing the sweetness value of carbohydrates by using an aroma substance containing isoeugenol, which comprises the following steps: mixing the carbohydrates and the aroma substance containing isoeugenol, and exploring the influence on the sweetness response value by using an electronic tongue and a molecular simulation technology. The aroma substance containing isoeugenol comprises isoeugenol or an isoeugenol capsule clathrate compound, the carbohydrate substance comprises cane sugar, and the isoeugenol capsule clathrate compound is an isoeugenol / gamma-cyclodextrin capsule clathrate compound. Compared with the prior art, the sweetening effect of the isoeugenol is obvious under the cane sugar concentration of 7wt%-9wt%; the sweetening effect of the isoeugenol capsule clathrate compound is higher than that of isoeugenol under the same condition, the aroma is more lasting and soft at high temperature, the sweet response value is larger, molecular docking shows that the capsule clathrate compound further strengthens the interaction between sucrose and sweet receptor protein, a theoretical support is provided for precise regulation and control of food flavor, and the isoeugenol capsule clathrate compound has good application prospects. The method can be used for developing novel food and beverage products.

The invention relates to the field of pesticide composition screening, and discloses a stabilizer screening process for improving the low-temperature stability of a chlorantraniliprole and lufenuron suspending agent, which comprises the following steps: a) analyzing the low-temperature behavior of chlorantraniliprole and lufenuron based on molecular simulation, constructing a candidate stabilizer molecule library, and preliminarily screening candidate stabilizers; b) applying low-temperature stress to the chlorantraniliprole and lufenuron suspending agent sample containing the candidate stabilizer by using a microfluidic platform, and performing in-situ dynamic characterization to obtain dynamic data related to the low-temperature stability of the sample; and c) processing the dynamic data, and establishing an evaluation index representing the low-temperature stability performance of the candidate stabilizer. According to the invention, a cognitive bridge from a micromechanism to a mesoscopic phenomenon is constructed by integrating molecular simulation pre-screening and microfluidic high-throughput dynamic characterization. The problems of long research and development cycle and resource consumption caused by a large number of trial and error and experience judgment in a traditional screening method are effectively solved.

The invention discloses a molecular simulation method and device, a nonvolatile storage medium and electronic equipment. The method comprises the following steps: acquiring molecular system information of a current molecular configuration; calculating the first energy and the first gradient of the key atom region by adopting a variable component sub-feature solicitation solver algorithm, and calculating the second energy and the second gradient of the non-key atom region; wherein the first gradient is used for expressing the stress condition of each atom in the key atom area; the second gradient is used for expressing the stress condition of each atom in the non-key atom area; and updating the current molecular configuration according to the first energy, the first gradient, the second energy and the second gradient to obtain a target molecular configuration. According to the method and the device, the technical problem that the accuracy of the simulation result cannot be ensured under the condition that the computing resources are limited due to excessive computing resources consumed by the quantum chemical computing mode when the molecules are simulated by adopting the quantum chemical computing mode in the related technology is solved.

The invention provides a method for identifying a microscopic association body structure in a heavy oil molecule simulation trajectory, which comprises the following steps of: analyzing a molecular dynamics trajectory, identifying an aromatic ring structure in a heavy oil molecule component, calculating a geometric center of the aromatic ring structure, combining a periodic boundary condition, and applying an improved DBSCAN clustering algorithm to realize automatic identification and clustering of an association body; and performing post-processing optimization on the clustering result, merging the shared clusters to generate a final association body set, and analyzing the number, size distribution, morphological characteristics and dynamic evolution information of the association bodies based on the structural characteristics of the final association body set. The method can accurately capture pi-pi accumulation behaviors of heavy oil molecules, further reveals morphological characteristics and dynamic evolution laws of heavy oil microassociates and influences of the heavy oil microassociates on the apparent viscosity of heavy oil, provides theoretical support for heavy oil viscosity-causing mechanism analysis and viscosity reducer design, can complement experimental research, and has a wide application prospect. And efficient development and green utilization of a complex thickened oil system are promoted.

The invention relates to the technical field of machine learning potential molecular simulation, and provides a montmorillonite thermal conductivity prediction method based on NEP machine learning potential, and the method comprises the following steps: constructing a montmorillonite crystal structure model, carrying out first principle molecular dynamics calculation on the montmorillonite crystal structure model, introducing lattice distortion and atomic disturbance, and generating an initial structure set; performing static single-point DFT calculation on the initial structure set, and constructing a training data set; based on an NEP machine learning framework, utilizing the training data set to train and generate a potential function; optimizing the generation process of the potential function by adopting an active learning strategy; and performing thermal conductivity prediction verification on the potential function, and obtaining a thermal conductivity prediction result of the montmorillonite based on the potential function passing the verification. The defect that a traditional classical potential function depends on an empirical or semi-empirical model and is limited in precision and applicability is overcome, the problem that the dynamic behavior and the heat conduction mechanism of a complex material are difficult to accurately capture is solved, the calculation cost is reduced, and meanwhile the precision is kept.

The invention discloses a bubble initial temperature calculation method of an oil paper system and a related device, and the method comprises the steps: collecting operation state parameters of an in-service transformer during operation, carrying out the molecular simulation calculation according to the operation state parameters, and obtaining the micro-water aggregation rate of water molecules on an oil paper interface of an insulating oil paper system; guiding the flow rate of liquid water in the oil-paper system finite element model entering the insulation paper finite element model through the micro-water aggregation rate, and calculating the bubble initial temperature of the oil-paper system through the oil-paper system finite element model. The technical problems of low measurement efficiency and large measurement result error in the prior art are solved.

The invention relates to the technical field of molecular simulation, and provides a method for constructing a heavy component average molecular structure of thickened oil, which comprises the following steps: inputting parameters, generating a core aromatic ring unit, constructing an inner-layer aliphatic ring unit, constructing an outer-layer aliphatic ring unit, generating a side chain unit, and storing and outputting structural information. A plurality of molecular structures meeting experimental data are generated at a time through a traversal algorithm thought, composition characteristics of a heavy oil complex mixture are met, more available molecular structures are provided for molecular simulation, the accuracy and efficiency of molecular modeling are improved, the molecular structures completely meeting the experimental data can be rapidly generated, and the method is suitable for large-scale popularization and application. And only the mass spectrometer, the elemental analyzer, the nuclear magnetic resonance hydrogen spectrum and the infrared spectrum data need to be input, so that the experiment cost is reduced.

The invention relates to the technical field of molecular simulation, and discloses a molecular simulation analysis method of a functionalized covalent organic framework confinement ionic liquid microstructure, and the method specifically comprises the following steps: converting force field files of COF and anions and cations of ionic liquid into coordinate files by using a Python tool; the anions and the cations are confined to a pore channel formed by COF stacking to form a composite membrane, and the whole system is placed in a simulation box; data and input files are generated according to the potential file, and LAMMPS software is used for conducting molecular dynamics simulation on a set simulation box; the two-dimensional density, cation orientation and the like of the ionic liquid are analyzed through a Python post-treatment molecular dynamics track, and meanwhile the porosity and the free volume of the COF are calculated. According to the method, a regulation and control mechanism of the COF confinement ionic liquid can be obtained, and a theoretical basis is provided for design and preparation of a COF confinement ionic liquid membrane material.

The invention discloses a high-flux molecular modeling method of an asphalt binder. The method comprises the following steps: creating an asphalt binder component molecular library; according to given modeling requirements, component molecules of the asphalt binder component molecule library are randomly extracted, and an asphalt binder model is generated through modeling; on the basis of topological information of an asphalt binder model, according to a molecular simulation CVFF empirical force field, determining bonding categories of component atoms of the asphalt binder so as to determine atomic simulation force field parameters; and finally, outputting a data file of the asphalt binder model according to a set format requirement. According to the method, the initial model construction of the asphalt binder model and the automatic generation of the atomic scale simulation file are realized, the workload of manual modeling is reduced, the modeling requirement can be automatically processed, the asphalt binder molecular model can be automatically generated, and the model creation speed is improved.

The invention provides a self-driven micro-robot for a liver tumor targeted therapy and real-time monitoring system, and relates to the technical field of biomedical engineering. The monitoring main system comprises a self-driven navigation and positioning module, an intelligent drug delivery module, a tumor monitoring and state evaluation module, a multi-modal data fusion module, a real-time self-learning decision module, an advanced molecular simulation and drug optimization module, a safety communication module, a power grid environment adaptation module and a fault detection and recovery module; the self-driven navigation and positioning module adopts a mode of combining a quantum genetic algorithm, a fuzzy constraint optimization algorithm and a self-adaptive simulated annealing algorithm, so that the navigation accuracy and positioning efficiency of the robot in a complex environment in the liver are remarkably improved, and the quantum genetic algorithm has the advantages that by means of the strong parallelism of quantum calculation, the positioning accuracy of the robot is improved; according to the method, numerous potential path combinations can be quickly explored, the path planning time is greatly shortened, and meanwhile, the path planning accuracy is improved.

The invention provides an angiotensin converting enzyme inhibitory peptide and application thereof. The amino acid sequence of the angiotensin converting enzyme inhibitory peptide is PVKP. The ACE inhibitory activity of the inhibitory peptide PVKP provided by the invention is obviously improved compared with that of the original inhibitory peptide LYPVK, and the IC50 value is reduced from 10.6 mu g / mL to 9.6 mu g / mL; the digestive enzyme stability of the inhibitory peptide PVKP provided by the invention and the digestive enzyme stability of the original inhibitory peptide LYPVK under the same concentration are improved. Molecular simulation docking verifies that the interaction force between the ACE inhibitory peptide PVKP and ACE is enhanced compared with that of an original inhibitory peptide LYPVK, and the interaction force between alkyl groups and the interaction between the alkyl groups and Zn < 2 + > of an ACE active center are increased. The intracellular antihypertensive activity of the ACE inhibitory peptide PVKP is further verified through cell experiments, and compared with the original inhibitory peptide LYPVK, the intracellular NO release content is increased, and the ET-1 content is reduced. The ACE inhibitory peptide PVKP is small in molecular weight and good in water solubility, and application of the ACE inhibitory peptide PVKP in development of products with the blood pressure lowering effect is facilitated.

The invention provides a method for predicting a polyimide stress threshold. The method comprises the following steps: 1) constructing a polyimide full-atom molecular model by adopting molecular simulation software; 2) performing mechanical tensile simulation on the molecular model to calculate a stress-strain curve; 3) calculating a creep curve of the molecular model under different constant stresses according to a stress-strain curve calculation result, and determining a mechanical failure interval according to the creep curve; and 4) selecting different stress values in a mechanical failure interval by using a dichotomy to carry out creep curve iteration, and finally determining a stress threshold. The method provided by the invention not only can efficiently predict the stress thresholds of the polyimides with different structures, but also can simulate and analyze the creep behavior of the polyimides in the tensile stress process, and provides a theoretical basis for guiding the structural design and mechanical property optimization of polyimide materials.

The invention discloses a method for screening an MOFs material with excellent CH4 adsorption separation performance based on high-throughput calculation, a method for improving the screening efficiency and a preparation method. The screening method comprises the following steps: constructing a screening database of MOFs material structure information; calculating physical and chemical characteristic parameters by utilizing computational chemistry and material simulation software, and further setting a screening standard aiming at CH4 adsorption; carrying out preliminary screening through a high-throughput screening technology; predicting the competitive adsorption behavior of the primarily selected material in the mixed gas by means of a molecular simulation technology, and performing secondary screening; and finally, determining the final MOFs material in combination with an actual application environment. According to the method, the high-performance MOFs material is rapidly and accurately screened out from a large number of materials, the research and development period is effectively shortened, the development cost is reduced, an efficient and feasible solution is provided for resource utilization of ultralow-concentration CH4 in coal mine windblown gas, and energy utilization and environmental protection are assisted.

According to embodiments, a method predicting at least one property of a polymer includes acquiring data from sources to produce experimental data relating to the polymer, performing a second number of molecular simulations, and combining the experimental data and the simulation data into a model for predicting the property of the polymer. The at least one property of the polymer may be a glass transition temperature (Tg). The experimental data provides high fidelity data while simulation data provides low fidelity data. The multi-fidelity model may be a machine learning model. Selecting design alternatives for polymer structures based on the predicted value of at least one property made by the model. The model may be a linear gaussian process surrogate model. A quantitative measure of prediction uncertainty of the model may be calculated, allowing the determination of optimal locations in a design space of the polymer for further experimentation or simulation.

The invention provides a molecular simulation method and device for interaction behaviors of vulcanized rubber powder and asphalt, and relates to the technical field of molecular simulation, and the method comprises the following steps: respectively constructing a rubber powder molecular model and an asphalt molecular model through molecular simulation software; establishing a rubber powder modified asphalt system model according to the rubber powder molecular model and the asphalt molecular model; distributing molecular force fields to the rubber powder molecular model, the asphalt molecular model and the rubber powder modified asphalt system model; performing energy minimization processing and relaxation operation on the rubber powder modified asphalt system model, and calculating thermodynamic parameters and particle motion trails of the rubber powder modified asphalt system model; and evaluating the interaction effect of the vulcanized rubber powder and the asphalt according to the thermodynamic parameters and the particle motion trail of the rubber powder modified asphalt system model. According to the molecular simulation method, the interaction between the vulcanized rubber powder and the asphalt is systematically explained from the molecular level.

The invention belongs to the technical field of molecular simulation, and discloses a method and system for obtaining the heat conductivity coefficient of polyimide composite aerogel. The method comprises the following steps: establishing an initial structure of polyimide composite aerogel; establishing an initial structure model of the polyimide composite aerogel; establishing a nitrogen molecular structure model, and determining a heat transfer model of the polyimide composite aerogel containing nitrogen molecules; setting simulation calculation parameters, and carrying out molecular dynamics simulation calculation; calculating mean square displacement; and calculating the heat conductivity coefficient of the polyimide composite aerogel in the heat transfer model of the polyimide composite aerogel containing the nitrogen molecules according to the mean square displacement. According to the method, gaseous heat transfer is simulated on the polyimide composite aerogel, mean square displacement of a system at different temperatures is analyzed, and the heat conductivity coefficient of the aerogel can be directly obtained. The result can provide a certain reference for the heat transfer micromechanism of various materials, and effective thermal protection is obtained.

The invention relates to the technical field of oil and gas well cementation, and provides a method for researching the stability of a rock mineral and well cementation cement interface based on molecular simulation, and according to the method, equilibrium molecular dynamics and controlled molecular dynamics calculation methods are adopted, and the failure behaviors of different rock mineral and well cementation cement interfaces under uniaxial tensile failure are researched. According to the method, the stability of different rock mineral-well cementation cement stone interfaces is evaluated by comprehensively investigating the failure mode of the rock mineral-well cementation cement stone interface and the stress change in the failure process, and the internal mechanism for maintaining the stability of the interface is deeply analyzed from the microstructure difference of an interface system in different areas, so that the stability of the interface is ensured. The stability and the difference of different rock mineral and well cementation cement stone interfaces can be clearly determined from the microscopic level, and the method has important theoretical guiding significance on prediction and improvement of the stability of the well cementation second interface and improvement of the well cementation quality.

The invention provides a method and device for determining saturated adsorption phase density and absolute adsorption quantity conversion, and the method comprises the steps: determining an excessive adsorption quantity relational expression based on a conversion relation between an absolute adsorption gas quantity and an excessive adsorption gas quantity, a single-layer saturated adsorption quantity nL relational expression, an absolute adsorption quantity nabs (p) relational expression and an adsorption phase density relational expression; and fitting an excessive adsorption quantity curve obtained by experiment or molecular simulation by using the excessive adsorption quantity relational expression to obtain the saturated adsorption phase density rhoL, thereby realizing accurate conversion from the excessive adsorption quantity to the absolute adsorption quantity. In addition, an experimental or molecular mode is further utilized, the function relation between the adsorption phase density and the pressure is fully considered, a conversion method of the absolute adsorption gas quantity and the excess adsorption gas quantity is established, the method can be used for converting an excess adsorption curve obtained through experiment or molecular simulation, and the calculation accuracy of the absolute adsorption quantity is improved.

The invention discloses an interactive catalysis method and platform based on molecular simulation and artificial intelligence. According to the method, intelligent design of a catalyst is achieved through data classification, condition optimization, structure modeling and mechanism analysis. Catalytic data uploaded by a user is subjected to standardization processing and then is divided into two types: a data set A is used for recommending an optimal reaction condition by a multi-objective optimization algorithm; a three-dimensional model is constructed after a catalyst structure of the data set B is optimized through quantum chemistry software, a plurality of intermediates and transition state structures are optimized, and geometric / electronic descriptors are calculated. And constructing a dual-model collaborative prediction system of the model E and the model F through a feature screening and dimension reduction technology, and finally screening the high-performance catalyst by utilizing a model F driven molecule generation algorithm. According to the method, flexible adaptation to specific application scenes can be achieved, the urgent requirements of the industry for efficient and accurate catalyst performance prediction and intelligent design are met, cost reduction and efficiency improvement of the industry are effectively assisted, and the research and development process of the catalyst is accelerated.

The invention discloses a molecular simulation and flavor perception-based beer umami peptide efficient identification method, and relates to the technical field of food flavor analysis and bioinformatics. The method comprises the following steps: performing liquid-liquid extraction and mass spectrum analysis on a beer sample to obtain a polypeptide sequence; screening the umami active peptide based on a UMPred FRL model; the method comprises the following steps: constructing a T1R1 / T1R3 receptor homologous model, and screening a peptide fragment of which the binding energy is lower than-25kcal / mol by adopting a CDOCKER semi-flexible docking mode; screening a stable peptide of which the delta Gbind is lower than-50kcal / mol through molecular dynamics simulation and MM / GBSA calculation; and finally, the umami characteristic is verified by combining an electronic tongue and a sensory test. The screened peptide fragment can be used for improving umami perception and taste balance of beer.

The invention discloses a method and system for generating a three-dimensional pore atom model based on preset target pore parameters, and relates to the technical field of petroleum engineering and molecular simulation, and the method comprises the steps: receiving the target pore parameters, and preparing an initial model; on the basis of the target pore parameters, a three-dimensional pore channel center path and pore channel section dimensions changing along the path are generated in the initial atomic structure model in a programmed mode; removing atoms to form an initial pore channel; and carrying out atomic-scale structure optimization on the model with the initial pore channel, and checking and removing atoms which do not meet a preset coordination condition to obtain a three-dimensional pore atom model with a stable structure. The method can efficiently and controllably generate the micro-pore model which meets the requirements in the statistical sense and is stable in structure based on high-level parameters, and provides a high-quality initial structure for researches such as molecular dynamics simulation and the like.

The invention discloses an interface thickness parameter acquisition method based on a microcosmic full-atom composite model, and belongs to the field of molecular simulation. The method comprises the following steps of: firstly, constructing a periodic model of a polymer A and a periodic model of a polymer B by utilizing MS software, and after the periodic models are combined, obtaining a global energy minimization total-atom composite model through geometric optimization and dynamic equilibrium optimization; finally, atomic concentration distribution data points of the full-atomic composite model are calculated in an MS software Perl script module through the secondary programming technology, an atomic concentration distribution curve is drawn, and smooth processing is conducted; setting a judgment benchmark of the interface thickness of the full-atom composite model, and judging whether the interface thickness exists in the full-atom composite model or not; and defining an interface thickness calculation formula of the full-atom composite model, and calculating the interface thickness of the full-atom composite model with the interface thickness, so as to quickly, efficiently, accurately and quantitatively calculate the thickness result of the interface layer of the polymer composite material. In addition, the method has the advantages of being convenient to operate and the like.

The invention discloses a molecular simulation-based method for estimating CO2 / CH4 adsorption capacity in a shale reservoir, which comprises the following steps of: firstly, selecting different mineral components from the shale reservoir, and determining reservoir temperature and pressure corresponding to each mineral component; the method comprises the following steps: constructing molecular models of different mineral components in a shale reservoir and a to-be-detected gas molecular model by using molecular simulation software, and carrying out geometric optimization; setting temperature and pressure conditions conforming to the actual reservoir in the simulation environment, and introducing gas molecules to perform molecular dynamics simulation so as to research the competitive adsorption behavior and obtain adsorption quantity data; based on simulation data, an adsorption capacity calculation expression comprehensively considering the coupling influence of multiple factors such as temperature and pressure is established, and the actual shale reservoir gas adsorption capacity is rapidly and accurately estimated. Through molecular simulation, the limitation that a traditional experiment is long in period, high in cost and difficult to separate multi-factor influences is overcome, and an efficient and reliable theoretical tool is provided for shale gas reserve prediction and carbon dioxide geological storage benefit evaluation.

A method and system for calculating the free energy difference between a target state and a reference state. The method includes determining one or more intermediate states using a coupling parameter, performing molecular simulations to obtain ensembles of micro-states for each of the system states, and calculating the free energy difference by an analysis of the ensembles of micro-states of the system states. The method can be particularly suited for calculating physical or non-physical transformation of molecular systems such as ring-opening, ring-closing, and other transformations involving bond breaking and / or formation. A soft bond potential dependent on a bond stretching component of the coupling parameter and different from the conventional harmonic potential is used in the molecular simulations of the system states for the bond being broken or formed during the transformation.

The invention relates to the technical field of safe conveying of oil and gas pipelines, in particular to a polypeptide type hydrate kinetic inhibitor screening method based on molecular simulation, which comprises the following steps: selecting target protein related to hydrate growth, and designing a polypeptide sequence; performing polypeptide pre-screening; evaluating the binding affinity and binding mode of the polypeptide and the target protein; performing MD simulation on the screened high-affinity polypeptide; verifying the binding affinity of the polypeptide and the target protein; and collecting all experiment and simulation data for statistical analysis, and optimizing the polypeptide sequence. The structure and function of the target protein are systematically analyzed by using a bioinformatics database and tools, it is ensured that the selected target plays an important role in hydrate formation, and meanwhile, a polypeptide sequence designed based on the target protein structure can effectively improve the binding capacity; and in the pre-screening and docking analysis process of the polypeptide, dynamic parameters are simulated and extracted by molecular dynamics, so that the interaction between the polypeptide and the target protein can be deeply understood.

The invention discloses a method for screening and extracting DES of tea saponin based on molecular simulation and machine learning, and relates to the technical field of tea saponin extraction.The method comprises the steps that tea saponin, cellulose, a hydrogen bond donor, a hydrogen bond receptor and a DES molecular model are constructed and optimized, and a molecular polarity index is obtained; the method comprises the following steps: generating a topology, obtaining a trajectory and energy through MD simulation, and calculating E (TeaS-DES), E (TeaS-Cell) and SI; and measuring the extraction rate, combining the molecular polarity index, SI, process parameters and the like to construct a data set to train a machine learning model, predicting the extraction rate, and locking the optimal DES and process. According to the method, DES screening can be directly guided through simulated energy and structure descriptors, the number of experiments is reduced, and the research and development period is shortened.

The present invention provides an algorithm for identifying the ion transport mode of gel polymer electrolytes based on molecular simulation, which realizes the identification of ion transport mode by extracting the numbers of atoms and molecules around cations and using Prs values ​​for quantitative description and dynamic change analysis. The implementation of the present invention helps to reveal the conductive mechanism of gel polymer electrolytes at the molecular level, which can effectively complement the current experimental theoretical research and provide a clear direction for the regulation of the conductivity of gel polymer electrolytes.