材料期刊网

1. 首页
2. 检索结果页

原词结果 | 译词结果

LiF-KF熔盐溶液热力学性质Monte Carlo法计算机模拟研究

徐驰 , 江乃雄 , 陈念贻

金属学报

本文用 Monte Carlo法对同离子系LiF-KF熔盐溶液的结构和性质进行了计算机模拟.对各离子间的偏径向分布函数和混合热、位能分布等的计算表明,LiF与KF熔盐混合后,Li~+,F~-离子间平均距离减少,与互易盐系LiF-KCl溶液的模拟结果相似.混合热的计算结果与实测值相当接近。混合热产生的原因:正离子间排斥能减少;正负离子间吸引能减少;负离子间排斥能减少。

关键词: 熔盐 , Monte Carlo method , computerized simulation , thermodynamic property

Computerized Simulation of Structure of NaAIO_2 Melt

Chi XU Ming LI Nianyi CHEN Shanghai Institute of Metallurgy , Academia Sinica , Shanghai , 200050 , China

材料科学技术（英文）

The structure of NaAlO_2 melt has been studied by computerized simulation using Monte Carlo method.The radial distribution functions and Local structure of this melt are calculated.It has been found that NaAlO_2 melt contains ionic clusters formed by corner-sharing AlO_4 tetrahedra,sodium ions and xNa~+.yO~(2-) ionic clusters.

关键词: computerized simulation , null , null

Li,K|F,Cl互易系熔盐溶液的分子动力学计算机模拟研究

邵俊 , 徐桦 , 陈念贻

金属学报

用分子动力学方法对Li,K?F,Cl系熔盐溶液进行了计算机模拟研究。计算了径向分布函数、偏克分子混合能等热力学性质以及Li~+,K~+,F~-和Cl~-的扩散系数。计算值与实验值大体符合。根据计算结果,讨论了熔盐溶液中离子和空孔分布的规律。

关键词: 碱卤化物熔盐 , molecular dynamics , computerized simulation

熔融NaF的分子动力学模拟研究

张静 , 程兆年 , 陈念贻

金属学报

本文用分子动力学方法对熔融NaF进行了计算机模拟研究。离子间相互作用势采用两种形式。其一是Fumi-Tosi(FT)势;其二是不计入Vander Waals引力的FT势(记为FT′),计算了径向分布函数以及Na~+,F~-的自扩散系数。计算结果与实验值很好相符。计算结果表明,两种势函数给出的模拟结果对径向分布函数和扩散系数无显著影响,但FT势比FT′势有所改善。

关键词: 熔融NaF , molecular dynamics , computerized simulation

COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

SHAO Jun Shanghai University of Science and Technology , Shanghai , ChinaXU Hua CHEN Nianyi Shanghai Institute of Metallurgy , Academia Sinica , Shanghai , China SHAO Jun Associate Professor , Dept.of Chemistry , Shanghai University of Science and Technology , Shanghai 201800 , China

金属学报(英文版)

The structure and properties of molten salt solution o J Li,KF,Cl system have been investigedby computerized simulation of molecular dynamic method.The partial RDF,the partial molarenergy of mixing and the diffusion coeffients of Li~+,K~+,F~- and Cl~- have been calculated.The results are in agreement with the experimental values.The regularities of the distributionof ions and mieroscopic holes are discussed based on the results of computerized simulation.

关键词: alkali halide , null , null , null

COMPUTERIZED SIMULATION OF THERMODYNAMICS FOR MOLTEN LiF-KF SOLUTION BY MONTE CARLO METHOD

XU Chi JIANG Naixiong CHEN Nianyi Shanghai Institute of Metallurgy , Academia Sinica , Shanghai , China

金属学报(英文版)

The structure and behaviour of LiF-KF solution,as a typical common-anion system,has been simulated by Monte Carlo method.The calculation of partial radial distribution function of ions,heat of mixing and potential energy distribution shows that the average distance be- tween Li~+ and F~- ions will significantly narrow after mixing of molten LiF and KF.This is very similar to the lean-on-one-side effect in molten LiF-KCl solution.The calculated heat of mixing is in fair agreement with the measured one.The dominant source of the energy of mixing may be that the decrease of the repulsion energy between cations,the decrease of the attraction energy between cations and anions,and the decrease of the repulsion energy be- tween anions.

关键词: molten salt , null , null , null , null

MOLECULAR DYNAMIC SIMULATIONS OF MOLTEN NaF

ZHANG Jing , CHENG Zhaonian , CHEN Nianyi , Shanghai Institute of Metallurgy , Academia Sinica , China CHENG Zhaonian , Associate Professor , Shanghai Institute of Metallurgy , Academia Sinica , Shanghai 200050 , China

金属学报(英文版)

The structure and transport properties in molten NaF have been studied using the method of molecular dynamics simulation. The calculations are based on two models of interionic potentials, which are Fumi-Tosi potential (FT) and the Fumi-Tosi potential without Van der Waals attractive item (FT). The radial distribution function (RDF) and the Na~+ and F~- self-diffusion coefficients have been calculated. The calculated results are in good agreement with the experimental ones. The calculation shows that the two models give nearly identical radial distribution function and self-diffusion coefficient, but the results of FTpotential are a little better than those of FT potential.

关键词: molten NaF , null , null

出版年份

刊物分类

相关作者

相关热词