Static and dynamic structure of Pu3+ in molten LiCl-KCl eutectic revealed by first-principles molecular dynamics simulations

被引：6

作者：

Shi, Shuping ^{[1
]}

Li, Xuejiao ^{[2
]}

Song, Jia ^{[1
]}

Yan, Liuming ^{[1
]}

Jiang, Tao ^{[3
]}

Peng, Shuming ^{[3
]}

机构：

[1] Shanghai Univ, Dept Chem, Shanghai, Peoples R China

[2] Shanghai Univ, Dept Phys, Shanghai, Peoples R China

[3] China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang, Peoples R China

来源：

MOLECULAR SIMULATION | 2018年 / 44卷 / 16期

基金：

中国国家自然科学基金;

关键词：

LiCl-KCl-PuCl3; first-principles molecular dynamics; transport properties; van Hove correlation function; pyroprocessing of spent nuclear fuels; X-RAY-DIFFRACTION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTROCHEMICAL-BEHAVIOR; THERMODYNAMIC PROPERTIES; 1ST PRINCIPLES; RARE-EARTHS; BASIS-SET; SALT; LIQUID;

D O I：

10.1080/08927022.2018.1506118

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The local coordination structure, as well as its structural dynamics, of molten LiCl-KCl-PuCl3 mixture is revealed by first-principles molecular dynamics (FPMD) simulations in terms of radial distribution functions, partial structural factors, and van Hove correlation functions. The self-diffusion coefficients and ionic conductivities are evaluated from the mean square displacements of ions, and the viscosity is then estimated from the self-diffusion coefficient of Pu3+. It is concluded that the FPMD simulations give satisfactory results compared with existing literature values. Therefore, the FPMD simulations can provide basic physicochemical information if such information is unavailable in literature and microscopic insight into the mechanism of the pyroprocessing of spent nuclear fuels.

引用

页码：1353 / 1361

页数：9

共 46 条

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