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Force field fitting method of aluminum electrolysis molten salt system based on force matching

A technology of aluminum electrolysis and system, which is applied in the field of aluminum electrolysis, can solve problems such as research obstacles and lack of potential parameters, and achieve the effects of rigorous calculation process, avoiding fitting errors, and high matching degree

Active Publication Date: 2019-11-15
CENT SOUTH UNIV
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Problems solved by technology

However, the lack of potential functions and related potential parameters suitable for aluminum electrolytic molten salt systems has become the biggest obstacle to research.

Method used

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  • Force field fitting method of aluminum electrolysis molten salt system based on force matching
  • Force field fitting method of aluminum electrolysis molten salt system based on force matching
  • Force field fitting method of aluminum electrolysis molten salt system based on force matching

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Embodiment Construction

[0048] The following will clearly and completely describe the technical solutions in the embodiments of the present invention with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only some, not all, embodiments of the present invention. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without creative efforts fall within the protection scope of the present invention.

[0049] Such as figure 1 As shown, a force field fitting method based on force matching for aluminum electrolysis molten salt system includes the following steps:

[0050] Step 1: Carry out first-principle molecular dynamics simulation on the aluminum electrolytic molten salt system to obtain the trajectory of ions in the molten salt in a stable state; taking the NaF system as an example, the density of NaF is 1.125g / cm 3 , the melting point is 993°C, a NaF calcula...

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Abstract

The invention discloses a force field fitting method of an aluminum electrolysis molten salt system based on force matching. First-principle molecular dynamics simulation is conducted on the molten salt system; a stress matrix and a position matrix of ions in each frame of motion track are obtained; the position coordinates of the ions in the whole system are extracted after expansion; a distancematrix between the ions is calculated; Coulomb force borne by any ion is calculated and decomposed to obtain non-Coulomb force; a Buckingham potential function is used for distance derivation to obtain an approximate function of the non-Coulomb force; fitting is conducted to obtain potential parameters suitable for molecular dynamics simulation of the aluminum electrolysis molten salt system; according to the constructed potential parameters, molecular dynamics simulation is carried out on the molten salt system, and the ion structure and transport properties of the molten salt system are calculated. Based on the method, the potential parameters suitable for molecular dynamics simulation of the molten salt system are constructed, the defect of lack of the potential parameters is overcome,and a technical support is provided for researching the ion structure and transport properties of the molten 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 force matching. Background technique [0002] As a pillar industry of the national economy, the aluminum electrolysis industry has always been widely concerned by people. The most important thing in aluminum electrolysis is aluminum electrolyte. As one of the reactants of electrolytic aluminum, people have never stopped studying its structure and properties. However, due to the limitation of experimental conditions, it is difficult to obtain the relevant properties of the molten salt electrolyte system through experiments, and the relevant mechanism of action cannot be known. In recent years, with the gradual development of computational chemistry, the use of computational simulation methods to study the structure and properties of substances has been recognized by more...

Claims

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Application Information

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IPC IPC(8): G16C10/00G06F17/50
CPCG16C10/00
Inventor 张红亮国辉李劼李天爽王景坤
Owner CENT SOUTH UNIV
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