Molecular Dynamics Simulation of Diisopropyl Ether Using Various Interatomic Potentials

被引：1

作者：

Kashurin, O. V. ^{[1
]}

Kondratyuk, N. D. ^{[1
,2
,3
]}

Lankin, A. V. ^{[1
,2
]}

Norman, G. E. ^{[1
,2
,3
]}

机构：

[1] Natl Res Univ, Moscow Inst Phys & Technol, Dolgoprudnyi, Moscow Oblast, Russia

[2] Russian Acad Sci, Joint Inst High Temp, Moscow, Russia

[3] Natl Res Univ, Higher Sch Econ, Moscow, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 97卷 / 06期

基金：

俄罗斯科学基金会;

关键词：

diisopropyl ether; molecular dynamics; interatomic potential; viscosity; FORCE-FIELD; INTERMOLECULAR DISTANCES; IRREVERSIBLE-PROCESSES; AQUEOUS-SOLUTIONS; CHARMM; EXTRACTION; GENERATOR; WATER; AMBER; IONS;

D O I：

10.1134/S0036024423060092

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：

A comparative assessment of the accuracy of determining the density and viscosity has been carried out for diisopropyl ether using the method of classical molecular dynamics using three potentials. The accuracy of determining the viscosity coefficients when using equilibrium and nonequilibrium calculation methods was also investigated.

引用

页码：1183 / 1189

页数：7

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