A molecular dynamics simulation of a water model with intramolecular degrees of freedom
A molecular dynamics simulation of a water model with intramolecular degrees of freedom
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DOI：
10.1080/00268978700100141
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发表时间：
1987
影响因子：
1.7
通讯作者：
O. Teleman;B. Jönsson;S. Engström
中科院分区：
文献类型：
--
作者：
O. Teleman;B. Jönsson;S. Engström
在经典近似下，对有和没有分子内自由度的水模型进行了模拟。本文报道了三种由Berendsen等人提出的点电荷模型中的相互作用参数进行的水分子模拟：（i）刚性水分子，（ii）柔性水分子和（iii）刚性水分子，以及从第二种模拟中得到的极化键长和键角。最重要的影响，包括分子内的振动被认为是对运输性能，这在一般情况下成为一个foctor 2-3更快。从原子-原子分布函数中可以看出，内部振动导致势能的小但显著的降低，并且还降低了结构。分子间相互作用引起的原子核极化对偶极矩涨落有影响。为了评估同位素取代的影响，已经进行了两个D2 O模拟，一个是刚性分子，另一个是刚性分子。
Simulations of water models with and without intramolecular degrees of freedom have been performed within the classical approximation. Three H2O simulations with interaction parameters taken from a simple point charge model due to Berendsen et al. are reported: (i) with rigid water molecules, (ii) with flexible water molecules and (iii) with rigid water molecules and polarized bond lengths and bond angles obtained from the second simulation. The most important effect of the inclusion of intramolecular vibrations is seen on transport properties, which in general become a foctor of 2-3 faster. The internal vibrations lead to a small but significant lowering of the potential energy and also reduce the structure, as seen from atom-atom distribution functions. The dipole moment fluctuations are affected by the nuclear polarization caused by the intermolecular interactions. Two D2O simulation have been performed in order to assess the effects of isotope substitution, one with rigid molecules and the other with ...