Molecular modelling of the crystallization of polymorphs. Part I: The morphology of HMX polymorphs

被引：33

作者：

ter Horst, JH ^{[1
]}

Kramer, HJM ^{[1
]}

van Rosmalen, GM ^{[1
]}

Jansens, PJ ^{[1
]}

机构：

[1] Delft Univ Technol, Lab Proc Equipment, NL-2628 CA Delft, Netherlands

来源：

JOURNAL OF CRYSTAL GROWTH | 2002年 / 237卷

关键词：

computer simulations; crystal morphology; surfaces;

D O I：

10.1016/S0022-0248(01)02278-3

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

A molecular modelling procedure for the prediction of interfacial energies between polymorphs and solvents is under development. The first step in such a procedure must be to determine and investigate the structure of the possible morphologically important crystal surfaces. This is done for two of the experimentally readily obtained polymorphs beta-HMX and alpha-HMX (cyclotetramethylene tetramine) by means of a periodic bond chain analysis. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：2215 / 2220

页数：6

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