文献类型：期刊文献

英文题名：Insights into the modification for improving the surface property of calcium sulfate whisker: Experimental and DFT simulation study

作者：Fan, Hao[1];Song, Xingfu[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：2019

卷号：478

起止页码：594

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20190706489921);WOS:【SCI-EXPANDED(收录号:WOS:000461150400071)】；

基金：The authors greatly thank the National Key R&D Program of China (2018YFB0605703), and the Program of Shanghai Academic/Technology Research Leader (18XD1424600).

语种：英文

外文关键词：Calcium sulfate whisker; Hydrophobicity; Sodium stearate; DFT simulation; Modification mechanism

摘要：In order to improve the compatibility and dispersion of anhydrous calcium sulfate whiskers (ACSW) in polymer composites, the treatment for surface modification was studied with aqueous solution sodium stearate (SS, C17H35COONa) at hot temperature. The surface modification mechanism between stearate and ACSW was carried out by experimental and density functional theory (DFT) simulation. The surface property of modified anhydrous calcium sulfate whiskers (M-ACSW) became hydrophobic by changing the water contact angle with the calcium sulfate whisker (CSW) from 0 degrees to 132 degrees. The TEM and TG results proved the adsorption of stearate on M-ACSW surface, which was further confirmed by FTIR and XPS. The experimental and DFT simulation outcomes for the mechanism were interpreted by taking the reaction of the carboxyl group of stearate with Ca2+ ions to form calcium stearate on the whisker surface. Their long alkyl chains of stearate coated on the surface of whisker made ACSW improve the surface with a hydrophobic property. Thus, here it is provided details of a novel method of modifier selection for CSW and its interaction mechanism with the crystal surface.