首页> 外文会议>Symposium on Modeling and Numerical Simulation of Materials Behavior and Evolution, Apr 2-5, 2002, San Francisco, California >Molecular Dynamics Study of Commensurate-Incommensurate Phases in Hexamethylenetetramine Subcrate
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Molecular Dynamics Study of Commensurate-Incommensurate Phases in Hexamethylenetetramine Subcrate

机译:六亚甲基四胺基亚硝酸盐中相当量相的分子动力学研究

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Incommensurate structure of Hexamethylenetetramine suberate (C_6H_(12)N_4)(HOOC-(CH_2)_6-COOH) has been solved from single crystal x-ray diffraction data. A molecular dynamics simulation of this system was carried out from 15 K to 580K. A second-generation consistent forcefield (CFF) and a compensating pressure tensor field were used to describe the interactions between atoms and to account for deficiencies in the forcefield. Starting from the experimental 298K structure, the phase transitions were investigated over an extended temperature range. A high symmetry commensurate structure exists at temperatures between 410K and 290K. For temperatures lower than 290K, a new periodicity appears in the structure. The system reaches a low symmetry lock-in phase at about 150K. An incommensurate structure appears between the high and low symmetry phases between 290K and 150K. The new periodicity associated with the incommensurate modulation is due to the appearance of additional long range ordering of the carbon chains. The present simulation not only reproduces well the experimental x-ray diffraction results but also gives new insight into the origin of the incommensurate behavior.
机译:从单晶x射线衍射数据已解决了辛二酸六亚甲基四胺(C_6H_(12)N_4)(HOOC-(CH_2)_6-COOH)的不对称结构。从15 K到580K进行了该系统的分子动力学模拟。第二代一致力场(CFF)和补偿压力张量场用于描述原子之间的相互作用并解决力场中的不足。从实验性298K结构开始,研究了扩展温度范围内的相变。在410K和290K之间的温度下存在高度对称的对应结构。对于低于290K的温度,结构中会出现新的周期性。系统达到大约150K的低对称锁定阶段。在290K和150K之间的高和低对称相之间出现了不相称的结构。与不相称的调制相关的新周期性是由于出现了碳链的其他长距离有序性。本模拟不仅可以很好地再现实验X射线衍射结果,而且还可以为不相称行为的起源提供新的见解。

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