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Morphology control of 3-nitro-1,2,4-triazole-5-one (NTO) by molecular dynamics simulation


The vacuum, water-effect and ethanol-effect morphology of 3-nitro-1,2,4-triazole-5-one (NTO) are simulated using the attachment energy model by molecular dynamics (MD) simulation method. The model size of the boundary layer dramatically influences the time and accuracy of simulation. To obtain the crystal habit of NTO in solvent with short time and high accuracy, the model size is firstly discussed. As the outcomes of NTO in water and ethanol are unwelcome, we propose to study the morphology control which is performed by adding water into ethanol to adjust the growth rate of NTO surfaces. Based on the growth rate of each surface, we obtain a suitable mass ratio of ethanol/water, in which the NTO is recrystallized and the crystal morphology is ameliorated. Besides, the radial distribution function (RDF) analysis shows that the solvent molecules adsorption on NTO molecules are mainly via the solvent-crystal face interactions of hydrogen bonding. The simulation results can provide some guidances for the crystallization process of NTO, and the model size can be also applied in the morphology control of other compounds.

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Publication details

The article was received on 09 May 2018, accepted on 12 Sep 2018 and first published on 12 Sep 2018

Article type: Paper
DOI: 10.1039/C8CE00756J
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Morphology control of 3-nitro-1,2,4-triazole-5-one (NTO) by molecular dynamics simulation

    J. Li, S. Jin, G. Lan, X. Ma, J. Ruan, B. Zhang, S. Chen and L. Li, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE00756J

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