An improved prediction model of morphological modifications of organic crystals induced by additives

被引：65

作者：

Lu, JJ ^{[1
]}

Ulrich, J ^{[1
]}

机构：

[1] Univ Halle Wittenberg, Fachbereich Ingn Wissensch, Inst Verfahrenstech TVT, D-06099 Halle Saale, Germany

来源：

CRYSTAL RESEARCH AND TECHNOLOGY | 2003年 / 38卷 / 01期

关键词：

molecular modeling; additives; morphology; prediction; build-in; surface docking;

D O I：

10.1002/crat.200310008

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Additives have a great effect on the crystal morphology of organic compounds. The molecular modeling techniques were applied to predict the morphological modifications induced by additives. Besides molecular modeling software additionally some simulation approaches are needed. The build-in and the surface docking approaches were applied to some host-additive-systems. It will be presented here that the suitability of these two approaches depends on the degree of anisotropy of the intermolecular bonding of the host substance. A procedure on how to choose an appropriate prediction approach for the individual crystal systems on investigation is suggested.

引用

页码：63 / 73

页数：11

共 19 条

[11] MATTOS M, 1998, MODELING INFLUENCE S, P297
[12] Myerson A. S., 1999, MOL MODELING APPL CR, P126
[13] A COMPARISON OF BINDING-ENERGY AND METASTABLE ZONE WIDTH FOR ADIPIC ACID WITH VARIOUS ADDITIVES
MYERSON, AS
JANG, SM
[J]. JOURNAL OF CRYSTAL GROWTH, 1995, 156 (04) : 459 - 466
[14] MYERSON AS, 2002, HDB IND CRYSTALLIZAT, P69
[15] Niehorster S., 1997, B SOC SEA WATER SCI, V51, P28
[16] NIEHORSTER S, 1997, THESIS U BREMEN
[17] THE IMPORTANCE OF CONSIDERING GROWTH-INDUCED CONFORMATIONAL CHANGE IN PREDICTING THE MORPHOLOGY OF BENZOPHENONE
ROBERTS, KJ
DOCHERTY, R
BENNEMA, P
JETTEN, LAMJ
[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 1993, 26 (8B) : B7 - B21
[18] STRUCTURE AND C-CL BOND IN 1-CL-3-NO2C6H4 - A CL-35-NQR AND X-RAY SINGLE-CRYSTAL STUDY
SHARMA, S
PAULUS, H
WEIDEN, N
WEISS, A
[J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1985, 171 (1-2): : 101 - 112
[19] Modeling crystal shapes of organic materials grown from solution
Winn, D
Doherty, MF
[J]. AICHE JOURNAL, 2000, 46 (07) : 1348 - 1367

← 1 2 →