295 results about "Molecular model" patented technology

The invention discloses a drug target interaction prediction method based on a protein sequence. The method comprises the following steps: constructing a drug target database; constructing a target feature extractor based on a pre-trained protein language model; constructing a drug feature extractor based on a pre-trained molecular model; constructing a feature learning method by adopting a self-attention mechanism, constructing a drug target interaction learning method by adopting a cross attention mechanism, constructing a predictor in combination with a linear layer, and constructing a prediction drug target interaction model; training and optimizing parameters of the drug target interaction prediction model to obtain an optimized drug target prediction model; inputting a drug target into the optimized prediction model, outputting a prediction result, and finally marking potential active sites and important amino acid residues of the drug and the target through attention score visualization. According to the method, the precision of predicting the interaction between the drug and the target spot based on the protein sequence is improved, and the interpretability of the deep learning model is realized.

The invention relates to the technical field of carbon dioxide sequestration and shale gas development, and particularly discloses a shale micro-nano pore multiphase multicomponent competitive adsorption data determination method and device, and the method comprises the steps: obtaining a shale core sample of a target area, and determining the type and relative content change characteristics of surface functional groups of the shale core sample; key structures and force field parameters of shale clay minerals in a target block are collected, and a shale clay mineral molecular model is established; establishing a plurality of fluid molecular models; establishing slit models, and establishing a multiphase fluid system model between the slit models to obtain a stable configuration; applying an external electric field to the stable configuration, and performing molecular dynamics calculation to obtain molecular trajectory coordinates and dynamics information of the multi-phase multi-component fluid; and calculating competitive adsorption data of the shale micro-nano pore multi-phase multi-component fluid under the action of the electric field. According to the scheme, the occurrence state and the competitive adsorption behavior of the shale micro-nano pore multi-phase multi-component fluid under the action of the electric field can be disclosed from the molecular scale.

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.

When a sliding main bearing of a wind driven generator is under a heavy-load working condition, a lubricating oil film in a starting stage is not enough to form a complete fluid lubricating film, namely, a friction surface forms a boundary lubrication state, and friction in the stage seriously affects the service life of the bearing. In this way, a macroscopic model and a microscopic model are coupled, and a multi-scale model is verified through experiments. The macroscopic model is established based on an actual structure of a wind power main shaft sliding bearing, and is equivalent to a three-layer structure of a rigid bearing base, an elastic surface supporting layer and a main shaft; a three-layer microcosmic molecular model representing'main shaft-lubricating oil-elastic supporting layer 'is established by the microcosmic model facing the boundary lubrication state of a friction pair. Wherein the thickness of the supporting layer is changed by the macroscopic model, the components of the supporting layer material are changed by the microscopic model, the friction coefficient of the tribological interface under different supporting layer thicknesses and material components is analyzed through the macro-micro cross-scale analysis model, and the optimal thickness and the optimal material component proportion suitable for the service condition of the wind power main shaft sliding bearing are obtained.

The present invention discloses a method for predicting electrolyte performance, comprising: constructing a molecular model of each component according to the formula of the electrolyte to be tested; determining a matching force field form; constructing an electrolyte model to be tested; performing molecular dynamics simulation on the electrolyte model to be tested, setting the simulated temperature to gradually decrease from room temperature to obtain a simulated electrolyte system to be tested; determining the probability of occurrence of each solvation configuration of each component in the simulated electrolyte system to be tested in the overall configuration of all components; determining the desolvation energy barrier of each solvation configuration according to first principles; determining the average desolvation energy barrier corresponding to the simulated electrolyte system to be tested according to each desolvation energy barrier of each solvation configuration and the probability of occurrence of each solvation configuration in the overall configuration; determining the low-temperature performance of the electrolyte to be tested according to the average desolvation energy barrier. The above method predicts low-temperature performance more accurately. Also disclosed is an electrolyte performance prediction device, an electronic device, and a storage medium.

The invention discloses a method for multi-scale characterization of wax-bearing pipeline crude oil crystallization nucleation characteristic influence, which comprises the following steps: obtaining characteristic component parameters of wax-bearing crude oil liquid alkane and wax crystals, and determining basic physical property parameters of wax-bearing crude oil molecule simulation; determining molecular models of different basic physical property parameters, performing coarse graining processing according to topological structures of different molecules, and calculating interaction parameters among particles; and verifying the interaction parameters among the particles, calculating density and solubility parameters, comparing the density and solubility parameters with experimental data, determining a simulation method and verifying the accuracy of force field parameters. Through the microcosmic action mechanism of molecules, the formation process of the three-dimensional network structure formed by paraffin crystals is accurately described under the mesoscale, and technical support is provided for improving the gelling characteristic and modification mode of wax-containing crude oil.

The invention relates to the technical field of quality analysis of plastic packaging materials, and particularly discloses a quality analysis method of a plastic packaging product, which comprises the following steps of: acquiring chemical composition information of a target material by adopting Fourier transform infrared spectroscopy and thermogravimetric analysis, and constructing an atomic-scale three-dimensional molecular model on the basis of polymer types and auxiliary ratio; auxiliary agent diffusion behaviors are simulated and tracked through molecular dynamics, and key transmission parameters are obtained; importing the parameters into a finite element model, establishing a multi-physics field coupling migration simulation model, and simulating the migration trends of the assistants under different environmental conditions; establishing a quantitative correlation model to predict the long-term stability of the material by combining accelerated aging experiment data; according to the method, the prediction precision of the service life and the function stability of the plastic packaging material is improved, the research and development cost is reduced, and the product quality consistency and the market competitiveness are improved.

The invention belongs to the technical field of oil displacement of oil fields, and particularly relates to a molecular dynamics simulation method for substitution and adsorption characteristics of an oil-water interface. The simulation method is provided through substitution and adsorption of water-soluble chemical agent molecules to oil-phase active molecules on an oil-water interface, after a water-soluble chemical agent molecular model is added to a first target cubic box, molecular dynamic equilibrium simulation is carried out on a system, and the water-soluble chemical agent molecular model is obtained. Hydrophobic groups in the water-soluble chemical agent molecular model are inserted into an oil molecule cubic box due to hydrophobicity, and hydrophilic groups are substituted and adsorbed with water molecules at an oil-water interface. Molecular dynamics simulation is carried out on the water-soluble chemical agent by adjusting the type and concentration of the water-soluble chemical agent and factors such as temperature and pressure of a simulation environment, so that the competition efficiency of the water-soluble chemical agent is improved; by analyzing the interaction between the water-soluble chemical agent and the oil-phase active component and the water, the action strength between the water-soluble chemical agent and the oil-phase active component and the water is evaluated on the microscopic level, and the action mechanism of the substitution adsorption behavior is revealed.

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 relates to the field of federated learning and molecular discovery, in particular to a multi-party cooperation federated learning model method for molecular discovery. The invention discloses a multi-party cooperation federation learning model method for molecular discovery. A heterogeneous difference privacy technology is introduced into each local client, and it is ensured that molecular local model parameters are protected in the training process. Next, the protected local model parameter information is uploaded to a central server, projection transformation and weighted averaging are carried out through a Lanczos algorithm, and finally new global model parameters are generated and released to a client for multiple times of communication updating training; according to the method, the privacy protection problem of different molecular data sources is effectively solved by utilizing heterogeneous differential privacy, so that the privacy of the molecular data is guaranteed; and meanwhile, a Lanczos algorithm is adopted to carry out projection transformation to optimize a molecular model fusion mode in a multi-party cooperation process, new global model parameters are generated, and the prediction accuracy of the molecular model can be improved.

The invention discloses a biomass pyrolytic reaction network prediction method based on a graph theory and quantum chemistry, which comprises the following steps: analyzing the molecular structure of a biomass initial reactant, abstracting the molecular structure into a directed graph molecular model, marking a potential conversion path after molecular mechanics optimization, generating a unique identifier by using an atom numbering rule and a Hash algorithm, and predicting the biomass pyrolytic reaction network. Functional groups are extracted and packaged into sub-graph modules, chemical bond parameters are obtained in combination with quantum chemistry calculation and are converted into fracture probabilities, basic reaction building blocks are predefined to traverse and mark breakable bonds, fragments are recombined and then de-weighted through Hash, and then reaction activation energy weights are given to side chemical bond fracture reactions; an energy optimal path is screened by means of a priority queue search algorithm, accurate analysis of a chemical bond fracture path and intermediate product conversion in the biomass pyrolysis reaction network is finally achieved, reaction path and product distribution are efficiently predicted, and the calculation efficiency and precision of a complex system are balanced.

The invention relates to a method for constructing polyurethane molecular models with different crosslinking uniformity degrees, and belongs to the technical field of molecular dynamics simulation. According to the method, an initial amorphous structure is constructed through Packmol and Lammpps software, dynamic relaxation is carried out, a Python script is combined to simulate cross-linking reactions of isocyanate and polyol in different space lattices, the cross-linking cutoff distance and a reaction area are controlled, and regulation and control of the local cross-linking degree are achieved. According to the method, the average crosslinking degree and the crosslinking distribution uniformity coefficient can be calculated, the spatial non-uniformity of a crosslinking network can be quantitatively described, the method is suitable for researching the influence of factors such as high temperature, nano filler introduction or non-uniform mixing of a reaction system and the like on the structural performance of polyurethane, and the technical blank in the aspect of non-uniform crosslinking model construction is filled.

The invention discloses an input-output method and system realized based on a calculation engine in the coal chemical industry, and relates to the technical field of coal chemical industry, and the method comprises the steps: building a molecular model based on a reaction network of a coal molecular structure, and updating the parameters of the molecular model in real time through extended Kalman filtering; constructing a data fusion layer through a hybrid modeling technology, and constructing a coal chemical industry residual learning architecture by using a mechanism model and a neural network series structure; evaluating a data-driven model prediction confidence interval according to a Monte Carlo method; a digital twin verification platform is constructed based on hardware-in-the-loop test, and a data-driven adaptive iteration mechanism is constructed through an online and offline collaborative updating mechanism. The method has the beneficial effects that the medium component fluctuation is accurately captured, the output accuracy is improved, reliable evaluation dependence is provided, and the real-time response force and long-term stability of the system in a complex environment are improved.

The invention discloses a molecular dynamics simulation method for CO2-ion oil displacement, and belongs to the technical field of CO2 oil displacement. The method comprises the steps that an oil molecule model, a water molecule model, a CO2 molecule model, a CaCl2 molecule model and a graphene plate model corresponding to target oil reservoir characteristics are established; carrying out geometric structure optimization on each model; the optimized molecular model is assembled into a 'CO2-CaCl2-H2O' ternary displacement system, and molecular dynamics simulation is executed; during simulation, an NVT ensemble is selected, periodic boundary conditions are applied, a COMPASS II force field is adopted, atomic potential parameters are configured, and after operation energy is minimized and temperature is initialized, displacement process simulation is executed; and quantitatively evaluating the oil displacement effect of the displacement medium of the 'CO2-CaCl2-H2O' ternary system on the basis of the trajectory file output by simulation. According to the method, the behavior of molecules under the synergistic effect of multiple displacement media can be better explained, the oil displacement micromechanism under the synergistic effect of the multiple displacement media is embodied, and the method has important significance for optimizing the compact oil reservoir development effect and improving the recovery efficiency.

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 relates to a method for simulating foam stability based on molecular dynamics. The method comprises the following steps: constructing a surfactant molecular model and a water molecular model; supercellular the surfactant molecule model into a surfactant molecule cubic box; constructing the water molecule model into a water molecule cubic box; the surface active agent molecule cubic box and the water molecule cubic box are spliced into a surface active agent-water-surface active agent cubic box; placing the surfactant-water-surfactant cubic box in the center, and filling the two sides with the gas molecule cubic boxes; finally, a first target cubic box of gas-surfactant-water-surfactant-gas with a boundary periodic condition is constructed; and carrying out molecular dynamics equilibrium simulation, and representing the foam stability by average adsorption energy. The simulation result is highly matched with the experiment result.

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 relates to the technical field of building construction, and provides a high polymer grouting material-concrete interface molecular model construction method which comprises the following steps: constructing an initial PU model, and performing molecular dynamics simulation and full-atom simulation on the model; performing energy minimization and dynamic balance K by adopting an NVT and NPT ensemble; performing crosslinking simulation on the PU model, performing multiple crosslinking cycles at 300K by modifying chemical bonds and adjusting crosslinking degree, and loosening to a stable state under NPT ensemble; constructing a calcium silicate hydrate model, and performing molecular dynamics simulation by using a CSH-FF force field; and combining the PU model with the calcium silicate hydrate model, and performing energy minimization and dynamic balance to complete model construction. Through a molecular dynamics simulation method, the limitation of a traditional experimental technology is broken through, and scientific theoretical support and practical guidance are provided for design of a high polymer grouting material and enhancement of a concrete structure.

The invention discloses a sleeve silicone rubber electrical aging state evaluation method, system and device and a medium. The evaluation method comprises the following steps: constructing a microcosmic molecular model of the sleeve silicone rubber; applying an external electric field on the microscopic molecular model; calculating electrical characteristic parameters and infrared spectrums of the sleeve silicone rubber under different external electric field intensities; based on the electrical characteristic parameters and the infrared spectrum, establishing an evaluation model of correlation between the sleeve silicone rubber microstructure change and the infrared spectrum; and according to the evaluation model, predicting the electrical aging state of the sleeve silicone rubber through the change trend of the infrared spectrum. The evaluation method based on microstructure change is provided for macroscopic performance prediction of the sleeve silicone rubber under the action of an electric field, nondestructive testing and evaluation can be carried out on the electrical aging state of the sleeve silicone rubber, the experiment cost is remarkably reduced, the experiment time is remarkably shortened, and the evaluation accuracy and convenience are improved.

The invention provides a simulation method for predicting arrangement of betaine surfactant molecules on a thickened oil water interface, which comprises the following steps of: establishing a carboxylate and sulfonate betaine surfactant molecular model through crude oil analysis and model construction of an offshore thickened oil field; molecular dynamics simulation is used for researching migration and distribution rules of different types of betaine surfactants on the heavy oil water interface. The method has the beneficial effects that a carboxylate and sulfonate betaine surfactant molecular model is established by analyzing crude oil in a heavy oil field and constructing the model, migration and distribution rules of different types of betaine surfactants on a heavy oil water interface are studied by utilizing molecular dynamics simulation, the applicability of the betaine surfactants is evaluated, and the application prospect is wide. And the interaction and extraction action mechanism of the betaine surfactant and the crude oil component is further analyzed, and the model is reasonably analyzed to provide microcosmic molecular level interpretation of a macroscopic experiment result, so that theoretical guidance is provided for the molecular structure design of a surfactant system applicable to an offshore heavy oil field.

The invention relates to the field of oil reservoir exploration and development, and discloses a heavy oil micromechanism characterization method and device, a storage medium and a processor, and the method comprises the following steps: determining the molecular composition of a heavy oil sample and the content of each molecule; classifying the molecules based on the features of the molecules to obtain a classification result, and selecting at least one target molecule from each category of the classification result; establishing a heavy oil system molecular model based on a heavy oil simulation system composed of the target molecules; based on the thickened oil system molecular model and a pre-established mineral pore molecular model, establishing a thickened oil system flow model; and determining the thickened oil micromechanism according to the simulation result of the thickened oil system flow model. Based on the scheme of the application, the similarity degree of properties between the thick oil simulation system and the real thick oil system can be improved, so that the accuracy of the subsequent micro simulation result of the thick oil can be improved, and the accuracy of the obtained thick oil micro mechanism can be improved.

The invention relates to the technical field of nanofluid enhanced heat transfer simulation, in particular to a molecular dynamics-based mixed nanofluid heat transfer characteristic analysis method, which comprises the following steps of: constructing a molecular model comprising copper, graphene nanoparticles and an ionic liquid / water mixed base solution, and calculating the heat transfer characteristic of the mixed nanofluid through a distribution potential function and a periodic boundary condition; and performing energy minimization and molecular dynamic relaxation to achieve thermodynamic equilibrium. A steady-state temperature gradient is established based on the unbalanced molecular dynamics principle, and the thermal conductivity is calculated according to the Fourier law. Microcosmic parameters such as a radial distribution function, mean square displacement and the number of hydrogen bonds are synchronously analyzed, and a coupling mechanism of interaction and heat transfer performance of the nano-particle-base fluid interface is disclosed. According to the method, the heat transfer characteristic of the mixed nanofluid can be clarified on the molecular scale, and an efficient and reliable analysis means is provided for nanofluid screening and design in application of a solar heat collector, a heat management system and the like.

To provide a method enabling creation of a polymer material model having a crosslinked structure close to reality.SOLUTION: A method for creating a polymer material model is provided. The creation method includes: a first step S1 of inputting, to a computer, a pre-crosslinking coarse grained molecular model in which a structural unit of a molecular chain before crosslinking is substituted with coarse grained particles; a second step S2 of analyzing the molecular chain after crosslinking; a third step S3 of inputting, to the computer, a chemical structure of the structural unit after crosslinking on the basis of a result of the analysis; a fourth step S4 of inputting, to the computer, a post-crosslinking structural unit model in which the chemical structure of the structural unit after crosslinking is modeled as an entire atomic model or a united atom model; a fifth step S5 of the computer calculating structural relaxation based on a molecular dynamics method for the pre-crosslinking coarse grained molecular model; and a sixth step S6 of the computer allocating a post-crosslinking structural unit model to the coarse grained particles of the pre-crosslinking coarse grained molecular model after the structural relaxation, to create a post-crosslinking molecular model in which the molecular chain after crosslinking is modeled as the entire atomic model or the united atom model.SELECTED DRAWING: Figure 3

The invention discloses a prediction method, and particularly relates to a protein DNA binding tendency prediction method based on a multi-modal biomolecular model, which comprises the following steps: S1, inputting a protein sequence; s2, predicting a three-dimensional structure; s3, secondary structure calculation is carried out; s4, calculating the accessibility of the solvent; s5, performing protein function annotation; s6, generating feature representation; step S7, sample representation; s8, obtaining a training set; s9, generating all protein residue samples; step S10, constructing a protein map; step S11, building a graph neural network; step S12, adjusting through a convolutional layer; step S13, training and storing the model; and step S14, outputting a PWM matrix. The invention relates to a protein DNA binding tendency prediction method based on a multi-modal biomolecular model, which can reduce the calculation cost of the existing protein DNA binding tendency prediction method and improve the recognition accuracy.

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.

The invention provides a coal surface wettability prediction method based on a molecular dynamics simulation technology, and the method comprises the steps: constructing a coal macromolecular model, carrying out geometric structure optimization and annealing dynamics simulation, carrying out the section processing of the model, introducing a vacuum layer, and constructing a coal surface model with a preset density; performing isothermal adsorption simulation on the coal surface model, constructing a water ball model with a preset diameter, placing the water ball model on the coal surface after gas adsorption to form a coal-gas-water three-phase composite model, performing geometric structure optimization treatment on the coal-gas-water three-phase composite model, and selecting the model with the lowest energy after optimization; performing NVT ensemble molecular dynamics simulation on the coal-gas-water three-phase composite model to obtain a movement track of a water ball on the coal surface after the system is balanced; and selecting the last frame of balanced snapshot from the motion trail for analysis, selecting the vicinity of the contact point of the water polo and the base in the snapshot, making a tangent line along the contour of the water polo, and measuring the included angle between the tangent line and the base line.

A method and system for component deconvolution through a hybrid model based on methylation information is disclosed. The hybrid model may be trained in a manner independent of marked or known component contributions. The system generates a methylation feature for each training sample of a plurality of training samples. The methylation signature may be based on counts or percentages of methylation variation (s) expressed in methylation sequence reads of the training sample at each of the plurality of genomic regions. The system may train the hybrid model using maximum likelihood estimates to deconvolve component contributions. The hybrid model may include a group sub-model and a deconvolution sub-model. The compositional molecular model predicts compositional likelihood based on methylation characteristics. The deconvolution sub-model predicts component contributions based on component possibilities.

The invention discloses a foamed rubber asphalt formula determination method. The method comprises the following steps: S1, constructing a molecular model of a foamed rubber asphalt composite system; s2, performing molecular dynamics simulation on the molecular model to obtain a balanced stable structure configuration; s3, based on the stable structure configuration, under the conditions of different rubber mixing amounts, foaming medium mixing amounts and temperatures, calculating the shear modulus, interface adhesion work and fracture energy of the foam rubber asphalt system; and S4, performing multi-objective optimization by taking the shear modulus, the interface adhesion work and the fracture energy as performance indexes, and determining a combination of the temperature, the foaming medium mixing amount and the rubber mixing amount of the optimal formula of the foamed rubber asphalt. According to the method, the combination of the foaming temperature, the foaming medium mixing amount and the rubber mixing amount is determined through molecular modeling and a multi-objective optimization algorithm, and performance prediction and parameter optimization of the foamed rubber asphalt are achieved.

The invention discloses a method for analyzing the dynamic evolution process of a methane leakage nano-channel in cold spring hydrate, and belongs to the field of natural gas hydrate science and engineering. The method comprises the following steps: constructing a hydrate molecular model and selecting a methane and water molecule force field; a hydrate block and a middle gas channel are arranged in the simulation box, and the gas channel is filled with a methane and water mixture to construct an initial simulation system; performing molecular dynamics simulation on the system under the conditions of energy minimization, pre-balance and different pressures and methane accelerations, and remodeling a gas channel dynamic evolution process in a hydrate growth process; carrying out analysis and three-dimensional rendering on the simulated track, and drawing a three-dimensional morphology graph of the gas channel changing along with time; quantitatively extracting surface area data of the gas channel, and calculating key kinetic parameters, including attenuation rate and half-life period, of the evolution process of the gas channel. According to the invention, the quantitative characterization of the dynamic evolution process of the methane leakage nano-channel in the cold spring environment is systematically realized on the molecular scale for the first time, and the contraction closing behavior of the gas channel under the condition of no methane leakage and the dynamic maintaining or adjusting process of the gas channel under the condition of continuous seepage can be accurately simulated and distinguished; the limitation of a traditional static pore model is overcome, and key basic parameters and method support are provided for revealing the interaction mechanism of methane migration and hydrate growth and constructing a cross-scale seepage model.

The invention provides a micro-scale steady-state meniscus model construction method and device, equipment and a medium, and belongs to the field of micro-scale in-pore flow simulation calculation. According to the method, a micro-scale pore meniscus molecular model containing an upper flat plate, a lower flat plate and a left fixed flat plate is constructed, and liquid is filled in the micro-scale pore meniscus molecular model; the method comprises the following steps: performing energy minimization to obtain a liquid static structure, moving a flat plate to obtain a steady-state structure, performing stress analysis on the steady-state meniscus structure, and counting horizontal tangential force borne by the flat plate under the unit length of a liquid-solid interface within preset time. By constructing the micro-scale pore meniscus molecular model, fluid dynamic behaviors of a three-phase contact line area under the micro-scale can be simulated, data which is difficult to obtain in experiments such as a three-phase interface liquid molecule migration mechanism and the like can be obtained, and the problem that a current experimental method is difficult to reveal a micro-nano liquid-solid interface flow mechanism is solved.