Computational Prediction and Experiment Validation of Crystal Morphology of TATB in DMSO
(0) A predicted method of solvent effects on crystal morphology of organic crystals is presented in this work, which is an exclusive method via computation.We applied modified attachment energy (MAE) method on TATB, a widely used energetic material,under solvent.The modified attachment energy ESatt accounts for the impact of the solvent by decrease the vacuum attachment energy using solvent-crystal interaction energies.The modeling of crystal growth in DMSO results in a hexagonal-flake shape,which in good agreement with experiment fact.The high order facets, which can be seen in the vacuum condition, disappear when the solvent effect is taken into account.The result indicates that the strength of the interaction between crystal faces and the solvent molecular are various from facet types, and a stronger attract between a chosen surface and solvent will restrain the attachment of TATB molecular onto this surface, and then slow down the growth speed of it.All of the computational works are fulfilled in Materials Studios 6.0 software package.
MAE Morphology TATB
LIU Jian SUN Jie ZHANG Haobing
Institute of Chemical Materials,China Academy of Engineering Physics Mianyang,P.O.Box 919-327
国内会议
苏州
英文
479-488
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）