A computer simulation simulation method and device for substances and materials

Abstract

The invention provides a method and device for computer simulation of substances and materials, including constructing a multi-particle model of the substance and material system for the substances and materials to be simulated by computer, and describing them with the coordinates and momentum of all particles The microscopic state of the system, the particles are atoms or molecules; the particle shuffling motion metric D of each particle in the multi-particle model is set, which is used to describe the reaction coordinates of any microstructure transformation process that can occur in the model, set The initial reference state of the multi-particle model; the four-dimensional extended Langevin dynamic equations of multi-particle systems are used to calculate the evolution of the micro-states of matter and material systems over time. The equations assign an additional dynamic quantity s to each particle, s and D are coupled in the form of harmonic oscillators; according to the obtained values ​​of coordinates and velocities of all particles in the model at each discrete time step, thermodynamic and dynamic analysis is performed on the corresponding matter and material system.

Description

technical field [0001] The invention belongs to the research field of condensed matter and material science and computer simulation engineering, and in particular relates to a technical scheme of computer numerical simulation simulation based on a multi-particle condensed matter system accelerated molecular dynamics model. Background technique [0002] Molecular dynamics computer numerical simulation method is one of the most important computational simulation methods in the field of material research at present, because it can directly simulate and simulate the real-time dynamic process of material dynamics at the atomic and molecular scales, it is widely used It is used in material research fields such as materials, physics, chemistry, and life sciences. In the traditional molecular dynamics simulation method commonly used at present, its basic principle can be described as follows. [0003] For a multi-particle system of any substance and material containing N particles ...

AI Technical Summary

Problems solved by technology

Although many scholars and researchers try to improve the definition and construction of aggregate variables within the framework of this method (such as the use of artificial intelligence methods, see literature [24,25]) in order to apply to accelerate molecular dynamics simulations, however So far, there is no more reasonable, reliable, universal, simple and effective technical solution to support the realization of molecular dynamics computer numerical simulation of multi-particle condensed matter systems to obtain better time-scale spanning effects

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