Investigation of the co-solvent effect on the crystal morphology of β-HMX using molecular dynamics simulations

Fang Chen; Yuan Yuan Liu; Jian Long Wang; Ning Ning Su; Li Jie Li; Hong Chun Chen

doi:10.3866/PKU.WHXB201702242

Investigation of the co-solvent effect on the crystal morphology of β-HMX using molecular dynamics simulations

Fang Chen^*, Yuan Yuan Liu, Jian Long Wang, Ning Ning Su, Li Jie Li, Hong Chun Chen

^*Corresponding author for this work

School of Computer Science and Technology

North University of China

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

In an attempt to explain the co-solvent effect on the shape of β-HMX crystals, molecular dynamics simulations were applied to systematically investigate the interactions of β-HMX crystal faces and the co-solvents (acetone/γ-butyrolactone, dimethylformamide/H₂O) by varying the volume ratio from 1: 3 to 3: 1. The growth habit of β-HMX in co-solvent was predicted using the modified attachment energy model. The results indicated that the (020) face of the β-HMX crystal has the weakest interaction with solvent molecule, and the binary solvent effects on different crystal faces varied such that the crystal morphology was affected significantly. The comparison of the β-HMX crystal aspect ratios grown from co-solvents with different volume ratios revealed that dimethylformamide/H₂O with volume ratio of 1 : 3 favors the spheroidization of β-HMX.

Original language	English
Pages (from-to)	1140-1148
Number of pages	9
Journal	Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
Volume	33
Issue number	6
DOIs	https://doi.org/10.3866/PKU.WHXB201702242
Publication status	Published - 2017

Keywords

Attachment energy
Co-solvent
Crystal morphology
Molecular dynamics simulations
β-HMX

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Chen, F., Liu, Y. Y., Wang, J. L., Su, N. N., Li, L. J., & Chen, H. C. (2017). Investigation of the co-solvent effect on the crystal morphology of β-HMX using molecular dynamics simulations. Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica, 33(6), 1140-1148. https://doi.org/10.3866/PKU.WHXB201702242

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title = "Investigation of the co-solvent effect on the crystal morphology of β-HMX using molecular dynamics simulations",

abstract = "In an attempt to explain the co-solvent effect on the shape of β-HMX crystals, molecular dynamics simulations were applied to systematically investigate the interactions of β-HMX crystal faces and the co-solvents (acetone/γ-butyrolactone, dimethylformamide/H2O) by varying the volume ratio from 1: 3 to 3: 1. The growth habit of β-HMX in co-solvent was predicted using the modified attachment energy model. The results indicated that the (020) face of the β-HMX crystal has the weakest interaction with solvent molecule, and the binary solvent effects on different crystal faces varied such that the crystal morphology was affected significantly. The comparison of the β-HMX crystal aspect ratios grown from co-solvents with different volume ratios revealed that dimethylformamide/H2O with volume ratio of 1 : 3 favors the spheroidization of β-HMX.",

keywords = "Attachment energy, Co-solvent, Crystal morphology, Molecular dynamics simulations, β-HMX",

author = "Fang Chen and Liu, {Yuan Yuan} and Wang, {Jian Long} and Su, {Ning Ning} and Li, {Li Jie} and Chen, {Hong Chun}",

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T1 - Investigation of the co-solvent effect on the crystal morphology of β-HMX using molecular dynamics simulations

AU - Chen, Fang

AU - Liu, Yuan Yuan

AU - Wang, Jian Long

AU - Su, Ning Ning

AU - Li, Li Jie

AU - Chen, Hong Chun

N1 - Publisher Copyright: © Editorial office of Acta Physico-Chimica Sinica.

PY - 2017

Y1 - 2017

N2 - In an attempt to explain the co-solvent effect on the shape of β-HMX crystals, molecular dynamics simulations were applied to systematically investigate the interactions of β-HMX crystal faces and the co-solvents (acetone/γ-butyrolactone, dimethylformamide/H2O) by varying the volume ratio from 1: 3 to 3: 1. The growth habit of β-HMX in co-solvent was predicted using the modified attachment energy model. The results indicated that the (020) face of the β-HMX crystal has the weakest interaction with solvent molecule, and the binary solvent effects on different crystal faces varied such that the crystal morphology was affected significantly. The comparison of the β-HMX crystal aspect ratios grown from co-solvents with different volume ratios revealed that dimethylformamide/H2O with volume ratio of 1 : 3 favors the spheroidization of β-HMX.

AB - In an attempt to explain the co-solvent effect on the shape of β-HMX crystals, molecular dynamics simulations were applied to systematically investigate the interactions of β-HMX crystal faces and the co-solvents (acetone/γ-butyrolactone, dimethylformamide/H2O) by varying the volume ratio from 1: 3 to 3: 1. The growth habit of β-HMX in co-solvent was predicted using the modified attachment energy model. The results indicated that the (020) face of the β-HMX crystal has the weakest interaction with solvent molecule, and the binary solvent effects on different crystal faces varied such that the crystal morphology was affected significantly. The comparison of the β-HMX crystal aspect ratios grown from co-solvents with different volume ratios revealed that dimethylformamide/H2O with volume ratio of 1 : 3 favors the spheroidization of β-HMX.

KW - Attachment energy

KW - Co-solvent

KW - Crystal morphology

KW - Molecular dynamics simulations

KW - β-HMX

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U2 - 10.3866/PKU.WHXB201702242

DO - 10.3866/PKU.WHXB201702242

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AN - SCOPUS:85019840781

SN - 1000-6818

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JO - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

JF - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

IS - 6

ER -

Investigation of the co-solvent effect on the crystal morphology of β-HMX using molecular dynamics simulations

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