Aluminium electrolysis fused salt system force field fitting method based on potential energy surface scanning

Abstract

The invention discloses an aluminium electrolysis fused salt system force field fitting method based on potential energy surface scanning. The method combining potential energy surface scanning with nonlinear fitting is suitable for a potential parameter of molecular dynamics simulation of an aluminium electrolysis fused salt system. The method comprises the steps that a potential energy surface between any two ions in the fused salt system is calculated; the interaction potential energy of charges and static electricity of the ions in fused salt is calculated; the static interaction potentialenergy among the ions is decomposed to obtain Buckingham potential energy; a nonlinear fitting method is adopted for fitting a Buckingham potential function, and the potential parameter suitable formolecular dynamics simulation of the fused salt system is obtained; according to the established potential parameter, the fused salt system is subjected to molecular dynamics simulation, and an ion structure and a transport property of the fused salt system are calculated. Based on the aluminium electrolysis fused salt system force field fitting method, the potential parameter suitable for molecular dynamics simulation of the fused salt system is established, the defect of potential parameter shortage is overcome, and the technical support is provided for research on the ion structure and thetransport property of the fused salt system.

Description

technical field [0001] The invention belongs to the technical field of aluminum electrolysis, and in particular relates to a force field fitting method for an aluminum electrolysis molten salt system based on potential energy surface scanning. Background technique [0002] The structure and properties of the aluminum electrolysis molten salt system are important factors affecting the electrolysis process. However, due to the high temperature and strong corrosion characteristics of the molten salt system, it is difficult to carry out experimental research on molten salt. At present, the only experimental studies mainly focus on some basic physical and chemical properties, such as the density, melting point, surface tension of the melt, etc. There are few studies on the ionic structure and transport properties of the melt. In recent years, with the rapid development of quantum chemical theory, computational chemistry has gradually become a better method for studying the physic...

AI Technical Summary

Problems solved by technology

For the molecular dynamics simulation process of the molten salt system, the most important thing is the selection of the potential function (force field) and related potential parameters. As a two-body potential, the Buckingham potential function has been successfully applied to the aluminum electrolysis molten salt system. , but the lack of relevant potential parameters has become a major obstacle to research

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