Computational Prediction and Experiment Validation of Crystal Morphology of TATB in DMSO

来源 :第七届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户:Java8657
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
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.
其他文献
  Many researchers have studied potassium chloride aqueous solutions, whereas, for the tests were carried out at different conditions, the results with divers
  The influence of microstructure of polycarbonate (PC) on performance was systematically investigated by both experiment and molecular simulation.Yield stres
  As one of the most hazardous substances in the world, dioxins have received continuous interest in chemistry.materials, and environmental sciences The rapid
  The coalescence behavior of nanoscale xenon (Xe) bubbles in U-Mo alloy matrix is investigated by the classical molecular dynamics (MD) simulations with the
  The stable adsorption sites of Ni atoms supported on the surface of α-Al2O3 (0 0 01) were investigated through the quantum chemistry computation based on d
  Density functional theory calculations were performed to study the adsorption and dissociation of methane as well as syngas formation over Ni(111) and NiPt(
  The effects of alkalis on the dechlorination of chlorinated organic substances were systematically studied with molecular dynamics (MD) simulation and exper
  Cytochrome P450 (CYP) 3A7 plays a crucial role in the biotransformation of the metabolized endogenous and exogenous steroids.1-2 In the human liver, CYP3A s
We present exact solutions to the stationary Gross-Pitaevskii equations which govern the motion of the spinor condensates.Various topological objects from kink
会议
In this work, a Density Functional Theory (DFT) study has been carried out to investigate the structural and electronic properties of H3PO4/ZSM-5 (extra-framewo
会议