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
收藏
页码：471 / 474
页数：4
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