125 results about "Molecular model" patented technology

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 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 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 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.

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.

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 application discloses a screening method of a phosphogypsum flotation collector, and comprises the following steps: providing a molecular structure of the collector, and obtaining the composition of impurities in the phosphogypsum; constructing a molecular model of the collector and a unit cell model of the impurities respectively, and performing geometric optimization to obtain an optimized collector molecular model and an optimized impurity unit cell model; constructing a unit cell box of the impurities; constructing an adsorption model between the collector and the impurities based on the optimized collector molecular model and the unit cell box of the impurities; performing molecular dynamics simulation calculation on the adsorption model to obtain the adsorption energy between the collector and the impurities; and sorting the adsorption energy according to the size to screen out the collector with better collection effect. The application reveals the adsorption mechanism of the collector and the phosphogypsum impurities from the molecular and atomic scales, can more quickly select the optimal collector compounding scheme based on different regional phosphogypsum impurity phases, and provides theoretical support for phosphogypsum impurity removal.

The invention discloses a quantum chemical screening method for extracting arbutin, and relates to the technical field of natural product extraction, and the quantum chemical screening method comprises the following steps: constructing an arbutin single-molecule model and a hydrogen bond donor and hydrogen bond receptor single-molecule model by using GaussView software, firstly performing conformation search through MOPAC and molplus programs to obtain a most stable molecular structure, and then extracting the arbutin from the molecular structure; carrying out geometric optimization and single-point energy calculation by utilizing Gaussian; the optimized hydrogen bond donor and hydrogen bond acceptor establish random clusters according to different molar ratios, the random clusters with target molecules are established, a cluster model with an optimal structure is selected for geometric optimization and single-point energy calculation, meanwhile, the binding energy between the eutectic solvent and arbutin is calculated, and IGMH analysis, ESP analysis and AIM analysis are carried out. The invention provides a universal method for green and efficient extraction of active ingredients of natural products.

The invention provides a method for predicting the load performance of a corrosion inhibitor on a covalent organic framework material. The method is applied to the field of material simulation and design. The method comprises the following steps: determining the length of a target monomer connecting chain in various covalent organic framework material structures in a chain length increasing manner, and constructing covalent organic framework material unit cell models of various corresponding different topological structures based on the length of the target monomer connecting chain; performing structure optimization on the covalent organic framework material unit cell model and the molecular models of the various corrosion inhibitors to obtain an optimized covalent organic framework material unit cell model and an optimized molecular model; determining adsorption energy, electronic structure change and electronic interaction of molecular models of different optimized corrosion inhibitors on each optimized covalent organic framework material unit cell model; based on adsorption energy, electron structure change and electron interaction, the load performance of different corrosion inhibitors on the covalent organic framework material is predicted.

The present disclosure relates to the technical field of nanoparticle material simulation, and particularly relates to a method and device for generating active nanoparticles and an electronic device. The method comprises: generating a base of active nanoparticles according to a third quantity and first configuration parameters; generating a modification structure containing a second quantity of molecular structures according to the second quantity; performing a preset operation on the modification structure to obtain a processed modification structure; connecting a connection site in the processed modification structure with a modification site of the base of the active nanoparticles to obtain a molecular model of the active nanoparticles; determining a charge carried by each atom in the molecular model based on force field parameters of a chemical environment corresponding to the molecular model; and performing relaxation processing on the molecular model based on atomic coordinates of each atom in the molecular model, the charge carried by each atom, and the force field parameters to obtain the active nanoparticles.

The method, device, equipment and storage medium for determining the surface wettability of a single mineral provided in the embodiments of the present application comprise: establishing a water molecule model, a crude oil component model and a mineral model with pores respectively; loading water molecules composed of the water molecule model and crude oil components composed of the crude oil component model into the pores of the mineral model respectively; optimizing a system model; performing molecular dynamics simulation on the optimized system model to obtain a mineral model with water molecules and crude oil components in the pores; calculating the interaction energy of the mineral and water and the interaction energy of the mineral and the crude oil components respectively; and determining the oil-water wettability of the mineral surface according to the interaction energy of the mineral and water and the interaction energy of the mineral and the crude oil components. In the embodiments of the present application, a measurement environment close to geological conditions can be created, and corresponding experimental models can be established for crude oil components and mineral components, which is conducive to characterizing the heterogeneity of reservoir wettability.

Provided is a system for predicting compatibility between different kinds of resin materials, the method being capable of predicting compatibility such as mutual solubility and interfacial adhesion between constituent materials in a blend material prepared by mixing a plurality of resin materials. The system is characterized by comprising: a three-dimensional molecular model creation unit that creates a three-dimensional molecular model of each of a plurality of resin materials using, as input information, information obtained by digitizing the chemical structures of the resin materials; a molecular entanglement model creation unit that, using the three-dimensional molecular model, temperature, and pressure as input information, creates a molecular entanglement model of different kinds of resin materials in which two kinds of the three-dimensional molecular models of each of the resin materials are combined; a mutual diffusion coefficient calculation unit that executes a molecular simulation on the basis of the molecular entanglement model and calculates a mutual diffusion coefficient between the different kinds of resin materials; a fracture energy calculation unit that performs a molecular simulation on the basis of the molecular entanglement model and calculates a fracture energy; a trajectory saving unit in which the time evolution of the coordinates of the molecular entanglement model in the process of calculating the fracture energy is saved; and a simulation result output unit that outputs the mutual diffusion coefficient and the fracture energy as numerical information and outputs the time evolution of the coordinates as a moving image.

The invention relates to an epoxy resin performance parameter prediction method and device, equipment, a medium and a product. The method comprises the following steps: acquiring an epoxy resin monomer molecular model and a curing agent monomer molecular model; respectively marking epoxy group carbon atoms in the epoxy resin monomer molecular model and active atoms in the curing agent monomer molecular model; generating an initial epoxy resin model according to the marked epoxy resin monomer molecular model and the marked curing agent monomer molecular model; based on the crosslinking reaction parameters, performing crosslinking reaction simulation on the initial epoxy resin model to obtain an epoxy resin crosslinking model; and performing performance prediction based on the epoxy resin crosslinking model to obtain a performance prediction result. By adopting the method, systematic multi-performance prediction of the epoxy resin can be realized.

This invention discloses a method for evaluating the performance impact of porosity in integrated circuit interconnect dielectric materials, comprising the following steps: S1: Testing the porosity, pore size, and pore distribution of the dielectric material in subsequent processes; S2: Establishing a molecular model of the dielectric material at the microscale and calculating the electrical, structural, mechanical, and thermal parameters related to porosity; S3: Performing finite element simulation calculations with coupled electro-thermal-solid multiphysics fields at the macroscale to simulate the electric field, temperature field, stress and deformation field, and the formation and evolution of macroscopic pores during the interconnect process in subsequent processes; S4: Analyzing the impact of porosity on electrical, structural, thermal, and mechanical properties and the manufacturing process based on the multi-scale simulation results. This invention establishes a quantitative relationship between dielectric material, porosity, process, and performance through multi-scale multiphysics field coupled simulation to evaluate the performance impact of porosity in integrated circuit interconnect dielectric materials and guide the design of dielectric materials and structures.

The invention relates to the field of crude oil produced liquid ground gathering and transportation treatment and oilfield chemical calculation, and particularly discloses a shale oil demulsifier screening and compounding method based on molecular dynamics simulation. The method comprises the following steps: firstly, constructing a standardized oil-water interface molecular model containing asphaltene, colloid and a demulsifier to be evaluated on the basis of shale oil produced liquid components; then, molecular dynamics simulation is carried out under 313 K and 353 K respectively, and a system balance trajectory is obtained; extracting and calculating two key microcosmic indexes from the trajectory, wherein the two key microcosmic indexes comprise the difference E of unit area interface binding energy of a demulsifier and asphaltene / colloid and the thermally induced diffusion enhancement rate gamma calculated based on asphaltene and colloid diffusion coefficients; and finally, associating the microscopic index with the dehydration rate measured by a macroscopic bottle test experiment, establishing a demulsifier performance prediction criterion taking a high E (absolute value) and a high gamma value as a core, and performing classification and rational compounding guidance on the demulsifier according to the criterion. According to the method, rapid and low-cost virtual pre-screening and sorting of the demulsifier performance are realized by using microscopic simulation indexes. The embodiment shows that the demulsifier AR (robust adsorption type) and the demulsifier PR (strong disturbance type) can be compounded according to the mass ratio of 1: 1 based on the criterion, the dehydration rate of the demulsifier at the temperature of 70 DEG C and the concentration of 400 ppm reaches 77.52% and is remarkably superior to that of a single component and other compounding, the accuracy of the prediction criterion and the application value in guiding dominant compounding are verified, and the prediction criterion has a wide application prospect. And a new strategy is provided for rational design and efficient screening of the shale oil demulsifier.

The invention discloses a molecular dynamics simulation method for electron-induced gas desorption, and belongs to the technical field of molecular simulation. The method comprises the following steps: firstly, constructing an aluminum oxide molecular model, and then simulating adsorption equilibrium of hydrogen on the surface of aluminum oxide at different temperatures and air pressures by adopting a giant regular Monte Carlo method to obtain a stable adsorption configuration; then, based on the configuration, an electron force field is adopted to introduce explicit electron particles to simulate electron beam bombardment, and an electron-induced gas desorption kinetic process is simulated under a molecular dynamics framework; and finally, performing quantitative analysis on the desorption product. Through full-atom molecular dynamics simulation, coherent research from gas adsorption to electron-induced desorption is realized, the limitation that related experimental measurement is difficult and a micromechanism is difficult to reveal under a high-voltage condition is overcome, and an effective simulation tool is provided for deeply understanding a physical mechanism of dielectric surface gas desorption-induced discharge.

The invention relates to an asphalt high-temperature cracking carbon emission behavior simulation method based on molecular dynamics, belongs to the technical field of road engineering materials, and solves the problem that cracking reaction evolution caused by dynamic temperature change of asphalt in the whole construction process is difficult to reflect due to the fact that a single constant temperature experimental scheme is mostly adopted in existing molecular dynamics simulation. The method comprises the following steps: firstly, constructing a molecular model of four components of asphalt in Materials Studio, then setting a dynamic temperature path from 438K to 343K to carry out molecular dynamics simulation in combination with actual temperature changes of four stages of mixing, transportation, paving and rolling in construction, tracking the fracture conditions of C-C, C-H, C-O and C-S chemical bonds, and calculating the fracture conditions of the C-C, C-H, C-O and C-S chemical bonds. And counting the generation amounts and rates of CO2, CO, CH4 and other carbon-based gaseous compounds in each stage, and finally establishing a quantitative relationship among the construction stage, the temperature path, the chemical bond fracture behavior and the carbon emission characteristics. According to the simulation method provided by the invention, the carbon emission behavior of the asphalt in the whole construction process can be dynamically revealed, and a theoretical basis is provided for green construction.

The application provides a construction method of an epoxy asphalt thermal oxygen aging molecular model, comprising the following steps: (1) constructing an unaged epoxy asphalt molecular model and relaxing the model; (2) constructing a mixed model of oxygen atoms and unaged epoxy asphalt; (3) writing a Perl language script, and realizing spontaneous reaction of the mixed model of oxygen atoms and epoxy asphalt through the Perl language script; (4) stopping the program after the target number of oxygen atoms is reached, and outputting the epoxy asphalt thermal oxygen aging molecular model. The application realizes the thermal oxygen aging process of epoxy asphalt through a script, determines the number of oxygen atoms increased in the thermal oxygen aging process according to the content change of oxygen elements, is consistent with the actual thermal oxygen aging mechanism in modeling thought, and obtains the epoxy asphalt thermal oxygen aging molecular model.

The present application relates to coal rock methane adsorption technical field, especially to a kind of measurement coal rock methane adsorption phase density method, including the calibration relationship of free phase methane amount and nuclear magnetic hydrogen nuclear relaxation signal based on low-field nuclear magnetic resonance technology, obtain the amount of adsorbed methane;Carrying out coal rock pure methane adsorption test of nuclear magnetic resonance;Establish the calibration relationship of adsorbed phase methane amount and nuclear magnetic hydrogen nuclear relaxation signal;Molecular dynamics simulation is used to construct coal rock macromolecule model;Methane molecular probe is used to detect the total free volume of macromolecule model;Based on the calibration relationship of adsorbed phase methane density and nuclear magnetic hydrogen nuclear relaxation signal, the measurement of methane adsorption phase density is carried out.The present application establishes the calibration relationship of methane adsorption phase density and nuclear magnetic hydrogen nuclear relaxation signal, solves the technical defects that current adsorbed methane density dynamic change cannot be accurately determined in real time.

The invention discloses an analogue simulation method for modifying the thermal conductivity of polypropylene by utilizing nano zirconium dioxide. The analogue simulation method for modifying the thermal conductivity of the polypropylene by utilizing the nano zirconium dioxide comprises the following steps: constructing a zirconium dioxide molecular model and a polypropylene model; constructing zirconium dioxide / polypropylene composite models with different nano zirconium dioxide contents according to the zirconium dioxide molecular model and the polypropylene model; and carrying out analogue simulation calculation on the heat conductivity coefficient of each zirconium dioxide / polypropylene composite model with different nano zirconium dioxide contents. According to the method, the thermal conductivity of the nano zirconium dioxide modified polypropylene is researched by utilizing an analogue simulation method, and the thermal conductivity of a composite material under different formula and different process conditions can be predicted before an experiment, so that the design and optimization of an experimental scheme are guided, the blindness of the experiment is reduced, and the research and development efficiency is improved.

The present application belongs to the field of computational chemistry and molecular simulation technology, and relates to a kind of aromatic eutectic solvent multiscale molecular simulation screening method and system based on multi-objective collaborative scoring model.Establish target molecule model library and eutectic solvent candidate component library;Quantum chemistry calculation is carried out on target molecules and eutectic solvent candidate system, and quantum chemistry descriptors are extracted;Molecular dynamics simulation system is constructed, and molecular dynamics descriptors such as aromatic space enrichment coefficient Kπ, glycosidic bond interaction index Ggly and lignin bond type affinity index Lβ are extracted;Multi-scale feature vectors are obtained by normalization processing, input into multi-objective collaborative scoring model, calculate and extract score SE, grading score SF, and judge and output active ingredient extraction priority, lignocellulose grading priority or segmented collaborative processing mode.The present application is suitable for eutectic solvent calculation screening and application mode discrimination when there is a target conflict between plant aromatic active ingredient extraction and lignocellulose grading treatment.

This invention discloses a method for constructing a macromolecular model of Hami oil-rich coal and its application. The molecular formula and functional group characteristics of the coal sample are determined through elemental analysis and infrared spectroscopy. A planar structural model is constructed using the Wiser model framework, and a stable configuration is obtained after geometric optimization. Finally, a pyrolysis reaction model containing multiple molecules is constructed through stacking. Targeting the high-oxygen and high-cycloalkane structural characteristics of Hami oil-rich coal, a C1... 128 H 82 NO 16 and C 111 H 88 NO 28 Two precise models were used, and the accuracy of the calculated infrared spectra was verified by comparing them with experimental spectra. ReaxFF molecular dynamics simulations were performed using this model, revealing the influence of different heating rates and pyrolysis temperatures on product distribution. The optimal simulation temperature and critical values ​​for pyrolysis rate control were determined, and the difference in ethylene formation pathways between alkyl-rich coal and ether-rich coal was analyzed. This invention fills the gap in precise models for Hami oil-rich coal, providing key theoretical basis and parameter guidance for optimizing pyrolysis processes, achieving targeted regulation, and improving energy efficiency.

The invention provides a low-permeability complex porous medium molecular modeling method which comprises the following steps: performing three-dimensional space expansion on a silicon dioxide crystal based on a selected CLAYFF force field to obtain a superunit cell with a preset size; carrying out simulated annealing on the super-unit cell according to a preset heating parameter and a preset cooling parameter to obtain amorphous silicon dioxide; carrying out three-dimensional space stretching expansion on the amorphous silicon dioxide system according to the total porosity to obtain a porous medium model; obtaining the number of hydroxyl groups needing to be added according to the pore surface area of the porous medium model, and adding the hydroxyl groups to silicon atoms of the porous medium model for surface end capping to obtain a first porous medium model; the second porous medium model is used for carrying out quantity adjustment and / or replacement of hydrophilic hydroxyl groups / hydrophobic methyl groups on the first porous medium model and is adjustable in hydrophilicity and hydrophobicity; and carrying out water molecule input or gas molecule injection on the second porous medium model to obtain a target porous medium molecular model.