Hydrogen bond lifetime in supercritical water

被引：6

作者：

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

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

机构：

[1] RAS, Inst Solut Chem, Ivanovo, Russia

来源：

STRUCTURAL CHEMISTRY | 2011年 / 22卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

Supercritical water; Hydrogen bond; Computer simulation; Intermolecular interactions; MOLECULAR-DYNAMICS; DIELECTRIC-RELAXATION; COMPUTER-SIMULATIONS; NEUTRON-DIFFRACTION; LIQUID WATER; HEAVY-WATER; TEMPERATURES; NETWORK; FLUID; SPECTROSCOPY;

D O I：

10.1007/s11224-011-9768-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulations of water were performed in a wide range of supercritical temperatures and pressures with using TIP4P-HB model potential. The effect of state parameters on microdynamics of hydrogen bonds was studied. Isobaric (P = 30, 50, 80, 100 MPa) and isothermal (T = 673 K) dependencies of average hydrogen bond lifetime were calculated.

引用

页码：471 / 474

页数：4

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