Isothermal-isobaric molecular dynamics simulations of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) crystals

被引：79

作者：

Sorescu, DC

Rice, BM

Thompson, DL ^{[1
]}

机构：

[1] Oklahoma State Univ, Dept Chem, Stillwater, OK 74078 USA

[2] USA, Res Lab, Aberdeen Proving Ground, MD 21005 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 35期

关键词：

D O I：

10.1021/jp981661+

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：

Isothermal-isobaric molecular dynamics (NPT-MD) simulations of the beta, alpha, and delta phases of crystalline 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) were performed over the temperature range 4.2-553 K and 1 arm. The Buckingham repulsion-dispersion intermolecular potential developed for hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) (J. Phys. Chem. 1997, B101, 798) with electrostatic charges determined by ab initio calculations was used to describe the HMX crystal phases. The predicted space group symmetries and structural parameters for the three phases of HMX are in close agreement with experimental values.

引用

页码：6692 / 6695

页数：4

共 18 条

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