Molecular dynamics study on the structure and transport properties of molten Li2SO4-Na2SO4 system

被引：0
|
作者：
Matsunaga, Shigeki [1 ]
机构：
[1] Nagaoka Coll, Natl Inst Technol, Gen Educ, Nagaoka, Niigata 9408532, Japan
来源：
PHYSICS AND CHEMISTRY OF LIQUIDS | 2022年 / 60卷 / 02期
关键词：
Molecular dynamics; non-equilibrium; Li2SO4; Na2SO4; thermal conductivity; PADDLE-WHEEL; CATION-TRANSPORT; LITHIUM-SULFATE; LINASO4; PHASES; LI2SO4; CONDUCTIVITY; MECHANISM; LIAGSO4; AGBR;
D O I：
10.1080/00319104.2021.1939026
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：
Molecular dynamics (MD) simulations on the molten state of Li2SO4-Na2SO4 have been performed to investigate the structure and the transport properties. In MD, the screened Born-Mayer type pair-potentials including the effect of polarisability of ions. The three-body potentials have also been used for S and O ions. MD simulations are carried out in the equilibrium and non-equilibrium state. The structure, conductivity, and thermal conductivity are calculated. The thermal conductivity has been obtained by non-equilibrium MD, which agreed well with the experiment in literature.
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页码：190 / 202
页数：13
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