文献类型：期刊文献

英文题名：Molecular dynamics simulations of solvent effects on the crystal morphology of lithium carbonate

作者：Chen, Hang[1,2,3];Duan, Shaojun[1,2];Sun, Yuzhu[1,2,3];Song, Xingfu[1,2,3];Yu, Jianguo[1,2]

机构：[1]Minist Educ, Engn Res Ctr Resource Proc Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai 200237, Peoples R China;[3]Shanghai Inst Pollut Control & Ecol Secur, Shanghai 200092, Peoples R China

年份：2020

卷号：10

期号：10

起止页码：5604

外文期刊名：RSC ADVANCES

收录：;EI(收录号：20200808187517);WOS:【SCI-EXPANDED(收录号:WOS:000514642400012)】；

基金：This work was financially supported by the National Natural Science Foundation of China (51574126), National Key R&D Plan (2016YFC0401203), National Science-technology Support Plan Projects (2015BAB10B01).

语种：英文

外文关键词：Solvents - Distribution functions - X ray powder diffraction - Lithium compounds - Crystal impurities - Topography - Surface chemistry

摘要：The attachment energy (AE) model was employed to investigate the growth morphology of Li2CO3 under vacuum and water solvent conditions by molecular dynamics simulations. The attachment energy calculation predicted the growth morphology in vacuum dominated by the (1 1 -1), (0 0 2) and (1 1 0) crystal faces. A modified attachment energy model, accounting for the surface chemistry and the corresponding topography of the habit crystal plane, was established to predict the morphological importance of crystal faces in a water solvent. Moreover, radial distribution function (RDF) and diffusion coefficient analyses were performed to explore the adsorption and diffusion behaviors of solvent molecules on the Li2CO3 crystal faces. The calculated results showed that with the solvent effects, the (0 0 2) and (1 1 0) faces were of great morphological importance, while the (1 1 -1) face disappeared gradually. These finally resulted in a cuboid-like Li2CO3 crystal. The growth morphology and the corresponding X-ray powder diffraction pattern derived from the modified AE model were in accordance with the results observed in experiments. The related model provides an important basis for the further investigation of the effects of impurities.