A MOLECULAR-DYNAMICS STUDY OF HEAVY-WATER STEAM

被引：9

作者：

MARTI, J ^{[1
]}

PADRO, JA ^{[1
]}

GUARDIA, E ^{[1
]}

机构：

[1] UNIV POLITECN CATALUNYA,DEPT FIS & ENGINYERIA NUCL,E-08034 BARCELONA,SPAIN

来源：

MOLECULAR PHYSICS | 1995年 / 86卷 / 02期

关键词：

D O I：

10.1080/00268979500102001

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：

The structure of heavy water steam at 580 K and two different densities is studied by molecular dynamics simulations using the simple point charge (SPC) potential model. The resulting neutron weighted radial distribution functions are consistent with recent neutron diffraction measurements. The characteristics of partial radial distribution functions as well as the existence of hydrogen bonds are investigated. Frequency bands associated with the bending and stretching vibrations of flexible SPC molecules are calculated and compared with the experimental infrared data. The influence of hydrogen bonds on these vibrational modes is discussed.

引用

页码：263 / 271

页数：9

共 16 条

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