Computer analogue simulation method and device for substances and materials

Abstract

The invention provides a computer simulation method and device for substances and materials. The method comprises the steps of: constructing a multi-particle model of a substance and material system for the substances and materials to be subjected to computer simulation, and describing the microcosmic state of the system through the coordinates and momentum of all particles which are atoms or molecules; setting a particle drag motion metric D of each particle in the multi-particle model for describing reaction coordinates of any microstructure transformation process which can occur in the model, and setting an initial reference state of the multi-particle model; adopting a four-dimensional extended Langevin kinetic equation set of a multi-particle system to calculate the evolution condition of the microcosmic state of the substance and material system along with time, the equation set giving an additional kinetic quantity s to each particle, and s and D being coupled in a harmonic oscillator mode; and according to the obtained values of the coordinates and speeds of all the particles in the model under each discrete time step, carrying out thermodynamic and kinetic analysis on thecorresponding substance 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 ...

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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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