The effect of solvents on the morphology of NTO crystal by molecular dynamics

Ming Ge, Kun Chen, Lijie Li*, Lun Huang, Liyuan Ning, Qiaoe Liu

*此作品的通讯作者

科研成果: 期刊稿件会议文章同行评审

2 引用 (Scopus)

摘要

In this paper, a molecular model for adsorption of NTO surface-solvent was constructed, and the effects of different solvents on the morphology of NTO crystal were simulated by molecular dynamics. The selected solvents included ethanol, water, acetone, N-methylpyrrolidone (NMP), ethyl acetate and N,N-dimethylformamide. Pure solvents and two co-solvents including NMP/water and ethanol/water were studied to provide theoretical guidance for the selection of solvent systems for NTO recrystallization. In pure solvents, the results show that the crystal morphology of NTO can be effected by all solvent and in NMP solvent is the best. In co-solvents, when the mass ratio of ethanol to water is 9:1, the best morphology of NTO crystals is found . In ethanol/water system, the morphology of NTO crystals changes from near-cube to cuboid with the decrease of ethanol mass fraction, and the aspect ratios of NTO crystals increase. In NMP/water system, the decrease of the mass fraction of NMP makes the crystal morphology deteriorate. This is manifested as the crystal develops towards a narrow needle shape, and the value of the aspect ratio increases.

源语言英语
文章编号012034
期刊Journal of Physics: Conference Series
2285
1
DOI
出版状态已出版 - 2022
活动2022 International Conference on Materials Engineering And Applied Mechanics, ICMEAAE 2022 - Virtual, Online
期限: 8 4月 202210 4月 2022

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Ge, M., Chen, K., Li, L., Huang, L., Ning, L., & Liu, Q. (2022). The effect of solvents on the morphology of NTO crystal by molecular dynamics. Journal of Physics: Conference Series, 2285(1), 文章 012034. https://doi.org/10.1088/1742-6596/2285/1/012034