Open AccessMolecular dynamics simulation for thermophysical parameters of sodium chloride solids at high temperature and high pressure
Author(s) -
Shouxin Cui,
Ling-Cang Cai,
Haiquan Hu,
YongXin Guo,
Shikai Xiang,
Jing Fu-Qian
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.2826
Subject(s) - molecular dynamics , grüneisen parameter , sodium , thermodynamics , materials science , isothermal process , atmospheric temperature range , exponent , chloride , range (aeronautics) , chemistry , physics , computational chemistry , thermal , composite material , linguistics , philosophy , metallurgy
By means of molecular dynamics simulation and the effective optimized two_body Tosi-Fumi potential, the isothermal compression curve and thermophysical parameters of sodium chloride solids in the temperature range 298—1073?K are calculat ed.The result demonstrates that the Gruneisen parameter of sodium chloride γ= γ0(V/V0)q is approximately correct in the te mperature range 298—1073? K and the pressure range 0—80?GPa,and the exponent q in the formula is abo ut 1078.