文献类型：期刊文献

英文题名：Effect of alcohol on the crystallization process of MgCO3·3H2O: an experimental and molecular dynamics simulation study

作者：Song, Xingfu[1]; Dai, Chaoyan[1]; Chen, Guilan[1]; Dong, Chunhua[1]; Yu, Jianguo[1]

机构：[1] National Engineering Research Center for Integrated Utilization of Salt Lake Resource, East China University of Science and Technology, Shanghai, China

年份：2020

卷号：42

期号：9

起止页码：1118

外文期刊名：Energy Sources, Part A: Recovery, Utilization and Environmental Effects

收录：EI(收录号：20200708184469)

语种：英文

外文关键词：Solvation - Reaction kinetics - X ray diffraction analysis - Magnesium compounds - Precipitation (chemical) - Molecular dynamics - Molecules

摘要：The effect of alcohols (methanol, ethanol, n-propanol, and isopropanol) on the crystallization process of nesquehonite was investigated by combining experiments and molecular dynamics simulation. With the presence of alcohol, the transformation rate from Mg(HCO3)2 to MgCO3 · 3H2O can be accelerated apparently and the solubility of MgCO3 · 3H2O can be reduced significantly. X-ray diffraction (XRD) analysis indicates that Mg(HCO3)2 is unstable and can be transformed to pure MgCO3 · 3H2O easily. Based on the molecular dynamics simulation, we find that alcohol enhances the desolvation of Mg2+ through reducing the water molecules in the first solvation circle of Mg2+. Hence, the solvation energy could be reduced, which is beneficial for the precipitation of Mg2+. The results in this study provide theoretical foundations for the coupled reaction-extraction-alcohol precipitation process to fix CO2 and produce MgCO3 · 3H2O. ? 2019, ? 2019 Taylor & Francis Group, LLC.