Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study.

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ID: 13523
2019
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Abstract
A computational strategy in consideration of attachment energy, temperature, solubility and supersaturation unravels details of the solvent effect on the crystal morphology. The crystal morphologies were predicted by the advanced screw dislocation growth model. This research sheds much light on the crystal growth mechanisms with the example of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in ethanol. The solvation model based on the experiment situation was established into periodic supercell. Molecular dynamics simulation was performed for obtaining the adsorption energy at the equilibrium state of the interface layer. The growth characteristics of relevant growth faces are introduced. At the same time, a periodic bond chains analysis can be applied to the existence and evolution of crystal growth units. The prediction results are in remarkable agreement with the experimental results. We found that crystal morphology of DNTF is composed of (002), (111), (111¯) and (101) faces in ethanol. As the saturation temperature rises, the (101) face becomes smaller and eventually disappears.
Reference Key
song2019uncoveringjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Song, Liang;Zhao, Feng-Qi;Xu, Si-Yu;Ju, Xue-Hai;
Journal journal of molecular graphics & modelling
Year 2019
DOI
S1093-3263(19)30468-1
URL
Keywords Keywords not found

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