Calculating the radial distribution functions of supercritical methanol by means of Car-Parrinello and classical molecular dynamics

被引：5

作者：

Gurina, D. L. ^{[1
]}

Petrenko, V. E. ^{[1
]}

Antipova, M. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Nonaqueous Solut Chem, Ivanovo 153045, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 87卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

molecular dynamics; radial distribution functions; hydrogen bonds; supercritical conditions; LIQUID METHANOL; NEUTRON-DIFFRACTION; SIMULATION; DENSITY; APPROXIMATION; SPECTROSCOPY; TEMPERATURE; PRESSURE; ALCOHOLS; ETHANOL;

D O I：

10.1134/S0036024413070121

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：

Radial distribution functions and the average number of hydrogen bonds per methanol molecule under standard, subcritical, and supercritical conditions are obtained via classical molecular dynamics and Car-Parrinello nonempirical molecular dynamics. It is shown that independent methods of modeling yield close results. It is noted that the calculated radial distribution functions agree well with the experimental data only at T = 298 K and P = 0.1 MPa, while at high temperatures and pressures, considerable divergence from the experimental functions known from the literature is observed. It is concluded that both modeling methods reproduce the degree of hydrogen bonding in methanol and its variations depending on the state parameters and correspond closely to the experimental results.

引用

页码：1138 / 1144

页数：7