The structure of supercritical ammonia as studied by molecular dynamics simulations

被引：17

作者：

Kiselev, M

Kerdcharoen, T

Hannongbua, S ^{[1
]}

Heinzinger, K

机构：

[1] Chulalongkorn Univ, Fac Sci, Dept Chem, Bangkok 10300, Thailand

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

[3] Mahidol Univ, Fac Sci, Dept Phys, Bangkok 10300, Thailand

[4] Max Planck Inst Chem, Otto Hahn Inst, D-55020 Mainz, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 327卷 / 5-6期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00836-8

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 results of molecular dynamics simulations of supercritical ammonia are reported for the first time. Good agreement is found with results of neutron diffraction studies, thus far the only experimental evidence on the structure of supercritical ammonia. The partial radial distribution functions and the running integration numbers indicate that hydrogen bonding exists under supercritical conditions and seems to increase with decreasing density. (C) 2000 Elsevier Science B.V. All rights reserved.

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收藏

页码：425 / 428

页数：4

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