Crystal morphology of LiOH·H2O in different solvents by molecular dynamics simulation. Issue 1 (3rd July 2022)

• Record Type: Journal Article
• Authors: Liu, Qingsheng; Yu, Xiuyuan; Guo, Hao; Tu, Tao; Wang, Xuezhong
• Is Part Of: Molecular crystals and liquid crystals. Volume 741:Issue 1(2023)
• Page Start: 79
• Page End: 93
• Publication Date: 2022-07-03
• Subjects: Crystal face -- crystal morphology -- LiOH·H2O -- modified attachment energy -- molecular dynamics simulation; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2022.2040862
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: In this study, the crystal morphology of LiOH·H2 O in different solvents was predicated through molecular dynamics (MD) simulation. Modified attachment energy (MAE) model was to predict the crystal morphology by calculating the relative growth rate of LiOH·H2 O in H2 O, CH3 CH2 OH, and CH3 CH2 OH/H2 O mixed solvent system. The molecular force between the crystal face and the solvent was also analyzed. The calculated results indicate that the main growth surfaces of LiOH·H2 O are (1 1 0), (0 0 1), (1 1 − 1), and (2 0 − 1) faces. The crystal habit of LiOH·H2 O in the solvent H2 O is bulky with a regular shape and a small aspect ratio. The crystal habit of LiOH·H2 O in the solvent CH3 CH2 OH is rhombus, with the most important growth surface of (1 1 0) and an aspect ratio of 1.978. The mixed solvents of CH3 CH2 OH/H2 O with different mass ratios (1:1, 1:3, 3:1) affect the morphology of LiOH·H2 O. With the increase of CH3 CH2 OH content, the exposed area of (2 0 − 1) face tends to be smaller gradually, while the surface of (1 1 0) face was constantly apparent. The mass ratio of 3:1 results in the disappearance of the (2 0 − 1) face. Calculation results using the radial distribution function (RDF) between the crystal face and the solvent CH3 CH2 OH or H2 O show that the long-range electrostatic force is dominant in the interaction between atoms, and a weak Van Der Waals force emerges.