六苯并蔻衍生物柱状相结构与动力学的原子模拟
Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives.
作者信息
Andrienko Denis, Marcon Valentina, Kremer Kurt
机构信息
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
出版信息
J Chem Phys. 2006 Sep 28;125(12):124902. doi: 10.1063/1.2354156.
PMID:17014203
Abstract
Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene mesogens. Correlations between the molecular structure, packing, and dynamical properties of these materials are established.
摘要
我们使用原子分子动力学模拟来研究由烷基取代的六苯并蔻介晶形成的固态和液晶柱状盘状相。建立了这些材料的分子结构、堆积和动力学性质之间的相关性。
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