| 计算机模拟溶剂对对苯二酚晶习的影响 |
| |
| 引用本文： | 陈巍,王静康,尹秋响,李小娜,张超.计算机模拟溶剂对对苯二酚晶习的影响[J].化学工业与工程,2005,22(4):251-254,321. |
| |
| 作者姓名： | 陈巍 王静康 尹秋响 李小娜 张超 |
| |
| 作者单位： | 天津大学化工学院,天津,300072 |
| |
| 基金项目： | 国家自然科学基金资助 (2 0 2 0 6 0 2 2 ) |
| |
| 摘 要： | 针对苯二酚的单晶结构，采用BFDH和AE模型对对苯二酚的理论晶习进行了模拟，然后利用分子动力学模拟计算了对苯二酚各晶面在水溶液中与水分子的相互作用能，并利用修正的AE模型对水溶液可能出现的晶习进行了模拟计算，计算结果与实际晶习一致。
|
| 关 键 词： | 对苯二酚 溶剂效应 晶习 |
| 文章编号： | 1004-9533(2005)04-0251-04 |
Computer Modeling of the Solvent Effect on Hydroquinone Crystal Habit |
| |
| CHEN Wei,WANG Jing-kang,YIN Qiu-xiang,LI Xiao-na,ZHANG Chao.Computer Modeling of the Solvent Effect on Hydroquinone Crystal Habit[J].Chemical Industry and Engineering,2005,22(4):251-254,321. |
| |
| Authors: | CHEN Wei WANG Jing-kang YIN Qiu-xiang LI Xiao-na ZHANG Chao |
| |
| Abstract: | The theoretic crystal habit of hydroquinone in vacuum has been predicted by BFDH and AE model according to the single crystal structure of hydroquinone. The interactions between the water molecules and a series of crystal surfaces were obtained by molecular dynamics simulation, then the crystal habit of hydroquinone in aqueous solution was simulated by modified AE model and the result was coincide with the crystal morphology observed. |
| |
| Keywords: | hydroquinone solvent effect crystal habit |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
