Monte Carlo simulation of the local ordering of water molecules. I. Binary spatial correlations

被引：0

作者：

A. V. Teplukhin

机构：

[1] Russian Academy of Sciences,Institute of the Mathematical Problems of Biology

来源：

Journal of Structural Chemistry | 2008年 / 49卷

关键词：

water; structure; computer simulation; Monte Carlo;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The pair distribution functions (DFs) of the oxygen and hydrogen atoms over space around one of the water molecules were calculated during Monte Carlo simulation (Metropolis procedure for the NVT ensemble at normal density and 300 K). An analysis of the isosurfaces of the DFOO and DFOH constructed around the selected water molecule for several fixed values of local density allowed us to obtain detailed information about the most probable localization of water molecules in the second and third coordination spheres.

引用

页码：270 / 277

页数：7

共 50 条

[1] Monte Carlo simulation of the local ordering of water molecules. I. Binary spatial correlations
Teplukhin, A. V.
JOURNAL OF STRUCTURAL CHEMISTRY, 2008, 49 (02) : 270 - 277
[2] Monte Carlo Simulation of the Local Ordering of Water Molecules. II. Spatial Correlations and Hydrogen Bonds
A. V. Teplukhin
Journal of Structural Chemistry, 2018, 59 : 1624 - 1630
[3] Monte Carlo Simulation of the Local Ordering of Water Molecules. II. Spatial Correlations and Hydrogen Bonds
Teplukhin, A. V.
JOURNAL OF STRUCTURAL CHEMISTRY, 2018, 59 (07) : 1624 - 1630
[4] MONTE CARLO COMPUTER SIMULATION OF CHAIN MOLECULES .I.
LAL, M
MOLECULAR PHYSICS, 1969, 17 (01) : 57 - &
[5] Monte Carlo simulation of atomic ordering in binary and ternary alloys
Marukawa, K
Moteki, S
INTERNATIONAL JOURNAL OF MATERIALS & PRODUCT TECHNOLOGY, 2001, : 49 - 54
[6] Monte Carlo simulation of atomic ordering in binary and ternary alloys
Marukawa, K., 2001, Inderscience Publishers
[7] Dipole ordering of water molecules in cordierite: Monte Carlo simulations
Abalmasov, Veniamin A.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2021, 33 (34)
[8] Monte Carlo Simulation of Contaminant Transport: I. Long-range Correlations in Fracture Conductivity
Sumit Mukhopadhyay
John H. Cushman
Transport in Porous Media, 1998, 31 : 145 - 181
[9] Monte Carlo simulation of contaminant transport: I. Long-range correlations in fracture conductivity
Mukhopadhyay, S
Cushman, JH
TRANSPORT IN POROUS MEDIA, 1998, 31 (02) : 145 - 181
[10] Surface freezing in binary mixtures of chain molecules. I. Alkane mixtures
Sloutskin, E
Wu, XZ
Peterson, TB
Gang, O
Ocko, BM
Sirota, EB
Deutsch, M
PHYSICAL REVIEW E, 2003, 68 (03):

← 1 2 3 4 5 →