凝聚相中的可极化分子相互作用及其等价的非极化模型
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models
摘要：
早先，我们用唯象方法证明了在某些情况下，凝聚相系统的可极化模型可以简化为带有标度电荷的不可极化等效模型。这样的系统的例子包括离子液体，水的TIPnP型模型，蛋白质力场等，其中固有的可极化的物种的相互作用和动力学可以准确地描述由nonpolarizable模型。为了描述静电相互作用，简单离子液体的有效电荷是通过将离子的实际电荷按1/sqrt（eps_el）的因子换算得到的，这是由于电子极化屏蔽效应;中性物种的换算因子更复杂。在这里，使用几个理论模型，我们研究如何准确的比例因子出现在理论上，以及如何，在什么条件下，极化哈密顿量减少到nonpolarizable的。这些模型允许一个跟踪的标度因子的起源，确定其值，并获得重要的见解在凝聚态系统中的极化相互作用的性质。
英文摘要：
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids, TIPnP-type models of water, protein force fields, and others, where interactions and dynamics of inherently polarizable species can be accurately described by nonpolarizable models. To describe electrostatic interactions, the effective charges of simple ionic liquids are obtained by scaling the actual charges of ions by a factor of 1/sqrt(eps_el), which is due to electronic polarization screening effect; the scaling factor of neutral species is more complicated. Here, using several theoretical models, we examine how exactly the scaling factors appear in theory, and how, and under what conditions, polarizable Hamiltonians are reduced to nonpolarizable ones. These models allow one to trace the origin of the scaling factors, determine their values, and obtain important insights on the nature of polarizable interactions in condensed matter systems.
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