Novel computer simulation method and device for substances and materials

Abstract

The invention provides a novel computer simulation method and device for substances and materials, and the method comprises the steps of constructing a multi-particle model for the substances and materials to be subjected to novel computer simulation; using a four-dimensional extended Langevin dynamic equation set of a multi-particle system to calculate the change of the values of the coordinates X and the speed V of all particles corresponding to the microscopic state of a material and material system along with time, wherein the value of the neighbor eccentricity measurement of the particle is obtained by calculating the size of neighbor eccentricity displacement obtained by averaging the sum of three-dimensional Euclidean space vectors from the particle as a starting point to the nearest neighbor particle; according to the values of the coordinates X and the speeds V of all the particles corresponding to each discrete time step of the multi-particle model, performing thermodynamic and dynamic analysis on the corresponding substance and material system, wherein the step of setting the initial reference state of the multi-particle system is not carried out. According to the technical scheme, the implementation process is simplified, use is more convenient, and the operation implementation efficiency is obviously improved.

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 a novel 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 matter at the atomic and molecular scales, it is widely used in Materials, physics, chemistry, life sciences and other material research fields. 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 (atoms or molecu...

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Problems solved by technology

[0031] However, for the particle shuffling metric D set by this method to describe the reaction coordinates of the microstructure transformation process in the model, there are the following disadvantages: (1) When calculating the particle shuffling metric D, it is necessary to set a number of parameters in advance. The initial reference state of the particle model. At the same time, the reference state on which the particle shuffling motion metric D is based needs to be updated every certain time step n with the microscopic state of the system at the current moment. The specific value of the n parameter needs to be used according to The actual conditions of the substances and materials to be simulated by computer are set, which adds some complexity to the implementation and use of the method; (2) the calculation formula of the particle shuffling motion metric D is relatively cumbersome, making it difficult for the additional The four-dimensional extended Langevin dynamic equations of the multi-particle system obtained by coupling the dynamic quantities s and D in the form of harmonic oscillators, when calculating and solving them, the required computer programming work is cumbersome and the amount of calculation is relatively large , which reduces the execution efficiency during the use of this method

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