5 results about "Interaction potential" patented technology

The present application relates to a kind of dislocation-mediated diamond ductile-brittle transition simulation method under hydrostatic pressure, comprising the following steps: constructing the potential function model of dislocation-mediated diamond under hydrostatic pressure;Randomly generate potential function undetermined coefficient, obtain the material parameters of diamond to be tested, with the material parameters of diamond to be tested as target, undetermined coefficient of potential function is optimized and solved by genetic algorithm, obtain multiple potential functions to be tested;From multiple potential functions to be tested, according to the parameter variation result of shear loading force under hydrostatic pressure strain condition of multiple diamond configurations, filter out the potential function that meets the material parameters of diamond to be tested;According to the potential function that meets the material parameters of diamond to be tested, the interaction between diamond atoms is calculated, and the ductile-brittle transition of dislocation-mediated diamond under hydrostatic pressure is simulated by interaction potential parameter.Compared with prior art, the present application can effectively analyze diamond dislocation slip mechanism, with the advantages of high calculation accuracy, good simulation performance and the like.

The application discloses a kind of nanoparticle aggregation settlement performance parameter processing method, applied to water environment science and technology field.The application includes the following steps: obtaining the particle size of the nanoparticle of the sample to be tested, Zeta potential and electrophoretic mobility under different test liquid conditions;In MATLAB computing environment, the thickness of humic acid adsorption layer on the surface of the nanoparticle of the sample to be tested is solved by numerical inversion fitting algorithm;The thickness of humic acid adsorption layer, the particle size and Zeta potential of the nanoparticle are used as input parameters, and the van der waals attractive interaction potential, electrostatic double layer repulsive interaction potential, steric interaction potential and total potential energy are calculated based on XDLVO theory.The application improves the efficiency, accuracy and repeatability of parameter solving and energy calculation, and provides reliable data and calculation basis for the analysis of nanoparticle aggregation settlement mechanism and the prediction of stability under complex water quality conditions.

This application discloses a method and system for predicting the migration of rare earth elements. This application can acquire bio-disturbance information and physicochemical state information corresponding to a target region. Based on the bio-disturbance information, interface interaction analysis is performed on the surface property characteristics of natural colloids in the physicochemical state information to obtain and calculate the interaction potential energy based on the effective surface potential of the natural colloids under biological mediation, thus obtaining the dynamic migration information corresponding to the target colloidal carrier. According to a preset porous media evolution relationship, physical conservation analysis is performed on the hydrodynamic characteristics in the dynamic migration information and physicochemical state information to obtain and, based on the physical constraint characteristic information corresponding to the target region, the network parameters of the initial prediction network are updated through a preset joint loss function to perform spatiotemporal evolution prediction processing for rare earth elements in the target region. Therefore, this application improves the accuracy of spatiotemporal evolution prediction of rare earth elements and the reliability of engineering applications.

The application relates to the technical fields of numerical simulation and ultra-precision machining, and particularly discloses a simulation test method and device for laser-assisted cutting tool wear, which comprises the following steps: S1: a tool material model is established through LAMMPS language; S2: system boundary conditions are set to ensure that physical quantity units and boundary conditions are unified, simulation accuracy and comparability are ensured; an ion group model is established directly above the tool material model established in S1, an interaction potential function between atoms is set, and it is ensured that simulation results are in line with actual physical processes; S3: the initial model set in S1 is layered, an integral time step and total relaxation time are set, a conjugate gradient method and an isothermal isochoric system relaxation system model are used, and the system model is made to reach a stable state; S4: the incident angle and speed of the ion group are set, atomic parameters, thermodynamic parameters and visualized images in the process that the ion group bombards the tool material are output, and subsequent analysis and result verification are carried out.

The invention relates to a reaction force field construction method, system and equipment for molecular dynamics simulation, belongs to the technical field of computational chemistry and material simulation, and solves the problems that in the prior art, a reaction force field construction method is insufficient in physical precision when describing short-range strong repulsion among atoms; and the efficiency is low when parameterization is carried out on a high-precision physical model. Comprising the steps of obtaining a first principle potential energy data set in a preset atom short distance range based on a target multi-body atom group; wherein elements in the first principle potential energy data set are distance vectors and multi-body interaction potential energy corresponding to the distance vectors; training a selected machine learning model on the basis of the first principle potential energy data set to obtain a potential energy agent model, and then obtaining an optimal short-range potential function by adopting Bayesian optimization on the basis of a selected potential function; and based on the optimal short-range potential function and the potential function of the reference reaction force field, a mixed potential function of the target multi-body atomic group is obtained, and construction of the reaction force field is completed.