文献类型：会议论文

英文题名：Effect of additives on the morphology of calcium sulfate hemihydrate: Experimental and molecular dynamics simulation studies

作者：Mao, Xiulong[1];Song, Xingfu[1];Lu, Guimin[1];Xu, Yanxia[1];Sun, Yuzhu[1];Yu, Jianguo[1]

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

会议论文集：23rd International Symposium on Chemical Reaction Engineering (ISCRE)

会议日期：SEP 07-10, 2014

会议地点：Bangkok, THAILAND

语种：英文

外文关键词：Crystal morphology; Calcium sulfate hemihydrate; Additives; Molecular dynamics simulation; Binding energy

摘要：The effects of sodium dodecyl sulfonate (SDS) and sodium dodecyl benzene sulfonate (SOBS) on the morphology of calcium sulfate hemihydrate (HH) were studied by experiment and molecular dynamics (MD) simulation. It was observed that the additives significantly inhibited the axial growth of HH crystals. The binding energies (E-b) between the additives above and the (0 0 2) face were much higher than the ones of other faces. The following sequence was obtained: E-b(0 0 2) > E-b(1 1 0) > Eb(2 0 0) > E-b(1 - 10), which could provide a rational interpretation to the experimental results. In addition to the additives above, the effects of other linear alkyl sulfonates (LAS) and alkyl benzene sulfonates (LABS) on the (0 0 2) face were also investigated and the binding energies were increasing with the number of carbon atoms increase. The results obtained from this study should be helpful to the performance evaluation and selection of the morphology modifiers for HH crystals. (C) 2014 Elsevier B.V. All rights reserved.