Crystal morphology of <i>ε</i>-CL-20 in binary solvents: Molecular dynamics study

化学工业与工程

Chemcial Industry and Engineering

2022, Vol. 39

Issue (3) :107-116 DOI: 10.13353/j.issn.1004.9533.20210313

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Crystal morphology of ε-CL-20 in binary solvents: Molecular dynamics study

ZHAO Yanpeng, WEI Hongyuan, DANG Leping

School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China

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Abstract In this work, the effect of ethyl acetate/dibromomethane binary solvent systems on ε-CL-20 crystal morphology was studied by the molecular dynamics simulative. The solvent-crystal interaction was considered by the modified attachment energy (MAE) model, the modified ε-CL-20 crystal morphologies in ethyl acetate/dibromomethane mixed solvents with different compositions were predicted by molecular dynamics simulation, the simulation morphologies are compared with the experimental results. The results demonstrate that the ε-CL-20 morphology derived from the simulation is well in accordance with that observed in experiments, and the solvent-crystal interaction is positively related to the surface roughness. Moreover, the diffusion coefficients of solvent molecules in different crystal planes were analyzed by mean square displacement (MSD), and the influence of solvent diffusion rate on different crystal planes was studied. The composition of interaction between solvent molecules and crystal molecules was analyzed by radial distribution function (RDF).

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	ZHAO Yanpeng
	WEI Hongyuan
	DANG Leping

Keywords： ε-CL-20 molecular dynamics crystal morphology energetic material attachment energy

Received 2021-03-11;

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ZHAO Yanpeng, WEI Hongyuan, DANG Leping.Crystal morphology of ε-CL-20 in binary solvents: Molecular dynamics study[J] Chemcial Industry and Engineering, 2022,V39(3): 107-116

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