【摘 要】
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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 a
【机 构】
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InstituteofChemicalMaterials,ChinaAcademyofEngineeringPhysicsMianyang,P.O.Box919-327
【出 处】
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第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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.
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