文献类型：期刊文献

英文题名：Understanding supersaturation-dependent crystal growth of L-alanine in aqueous solution

作者：Tan, Wenhui[1];Yang, Xiangyu[2];Duan, Xuezhi[1];Zhang, Xiangyang[1];Qian, Gang[1];Zhou, Xinggui[1]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Karamay Environm Protect Bur, Karamay 834000, Xinjiang, Peoples R China

年份：2016

卷号：51

期号：1

起止页码：23

外文期刊名：CRYSTAL RESEARCH AND TECHNOLOGY

收录：;EI(收录号：20154801621319);WOS:【SCI-EXPANDED(收录号:WOS:000368703100004)】；

基金：This work is financially supported by the 111 Project of Ministry of Education of China (B08021).

语种：英文

外文关键词：L-alanine; growth rate; supersaturation; molecular simulation

摘要：The dependence of crystal growth rate of L-alanine on solution supersaturation was investigated by combining experiments and molecular dynamics (MD) simulations. The experimental results show that lower supersaturated solution yields more elongated L-alanine crystals along the c-axis, i.e., the aspect ratio (c/b) of the crystal decreases with the increase of solution supersaturation, which is due to the higher supersaturation inducing a rise in the relative growth rate between the main side surface (the (120) surface) and the main end surface (the (011) surface). MD simulations on the two surfaces in contact with different supersaturated solutions revealed that the solute molecules tend to be more efficiently attached to the (011) surface than to the (120) surface at both supersaturations studied, as the interaction between the solute molecules and the L-alanine molecules in the first layer of the (011) surface is stronger than that of the (120) surface. However, higher supersaturation leads to larger relative interaction energy between the (120) and (011) surfaces, suggesting an increase in the relative growth rate of the two surfaces (R-(120)/R-(011)) with super saturation, which is in agreement with the experimental results.