文献类型：期刊文献

英文题名：Effect of Al3+ on crystal morphology and size of calcium sulfate hemihydrate: Experimental and molecular dynamics simulation study

作者：Fan, Hao[1];Song, Xingfu[1];Liu, Tianjie[1];Xu, Yanxia[1];Yu, Jianguo[1]

机构：[1]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai 200237, Peoples R China

年份：2018

卷号：495

起止页码：29

外文期刊名：JOURNAL OF CRYSTAL GROWTH

收录：;EI(收录号：20182105231297);WOS:【SCI-EXPANDED(收录号:WOS:000433254500005)】；

基金：The authors greatly thank the National Key R&D Program of China (2018YFB0605703).

语种：英文

外文关键词：Aluminum ion; Hydrothermal synthesis; Calcium sulfate hemihydrate; Molecular simulation

摘要：Changes of crystal morphology and size of calcium sulfate hemihydrate (HH) by Al3+ ions, synthesized by hydrothermal method, were carried out to understand the interaction mechanism between the metal ion and crystal surface. The preferential adsorption of Al3+ on the top crystal surface was confirmed by XPS and ICP-OES, and the interaction mechanism was evaluated by molecular dynamics (MD). It was observed that the Al3+ ions significantly inhibited the HH growth along c-axial. The shape of HH crystal with the increasing of Al3+ ions concentration (0 to 10 mM), changed from whiskers to short rod-like. The position of Al3+ ions into the structure by molecular dynamics simulation showed preferential adsorption on active sites of (0 0 2) face, which inhibited the growth rate and leaded to the formation of short rod-like HH. This provided a guide for the research of calcium sulfate whiskers preparation from industrial gypsum.