Prediction of crystal morphology of cyclotrimethylene trinitramine in the solvent medium by computer simulation: a case of cyclohexanone solvent

Gang Chen; Mingzhu Xia; Wu Lei; Fengyun Wang; Xuedong Gong

doi:10.1021/jp508731q

Prediction of crystal morphology of cyclotrimethylene trinitramine in the solvent medium by computer simulation: a case of cyclohexanone solvent

J Phys Chem A. 2014 Dec 11;118(49):11471-8. doi: 10.1021/jp508731q. Epub 2014 Dec 1.

Authors

Gang Chen¹, Mingzhu Xia, Wu Lei, Fengyun Wang, Xuedong Gong

Affiliation

¹ Institute of Industrial Chemistry and ‡Chemistry Department, Nanjing University of Science & Technology , Nanjing 210094, China.

PMID: 25401274
DOI: 10.1021/jp508731q

Abstract

The crystal morphology of the energetic material cyclotrimethylene trinitramine (also known as RDX) influenced by the solvent effect was investigated via molecular dynamics simulation. The modified attachment energy (MAE) model was established by incorporating the growth parameter-solvent term. The adsorption interface models were used to study the adsorption interactions between solvent and RDX surfaces. The RDX crystal morphology grown from the cyclohexanone (CYC) solvent as a case investigation was calculated by the MAE model. The calculation results indicated that, due to the effect of CYC solvent, (210) and (111) faces had the greatest morphological importance on the final RDX crystal, while the morphological importance of (020), (002), and (200) faces were reduced. The predicted RDX morphology was in reasonable agreement with the observed experiment result.