Coarse-grain model of the benzene ring with para-substituents in the molecule.
Coarse-grain model of the benzene ring with para-substituents in the molecule.
复制标题
分子中带有对位取代基的苯环的粗粒模型。
DOI：
10.1063/1.3688230
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
A. Komolkin
中科院分区：
文献类型：
--
作者：
V. S. Neverov;A. Komolkin
提出了一个新的两个网站的苯环与取代基在对位粗颗粒模型与多尺度模拟。该模型使用了一个修正的Lennard-Jones势，并引入了一个额外的位移参数来描述原子-原子相互作用。此外，该模型将范德华相互作用的参数集分为分子间和分子内。对于分子间和分子内相互作用，分别为每对原子类型指定移位参数。模型本身由两个超原子组成。它允许高速计算，在多尺度模拟中“记住”苯环的取向，并且可以与众所周知的“联合原子”势一起使用。对二甲苯、1-乙基-4-甲基苯和1-甲基-4-丙基苯测试了该模型。在全原子模型，“联合原子”模型，和建议的粗粒度模型中的所有三种物质的结构特性进行了讨论。结果表明，由粗粒模型得到的局域结构与由“联合原子”模型得到的局域结构非常相似。
A new two-site coarse-grain model of the benzene ring with substituents in the para-position is proposed for use with multiscale simulations. The model uses a modified Lennard-Jones potential and introduces an additional shifting parameter to the description of the atom-atom interactions. Furthermore, the model separates sets of parameters of Van-der-Waals interactions into inter- and intramolecular. The shifting parameter is specified separately for each pair of atom types for both inter- and intramolecular interactions. The model itself consists of two superatoms. It allows for high speed calculations, "remembers" the benzene ring orientation in multiscale simulations, and can be used together with well-known sets of "united atoms" potentials. This model was tested on p-xylene, 1-ethyl-4-methylbenzene, and 1-methyl-4-propylbenzene. Structural properties for all three substances in the full-atomic model, the "united atoms" model, and the suggested coarse-grained model are discussed. The results demonstrate that the local structure derived from the coarse-grained model is very similar to that derived from the "united atoms" model.