软截止准化学理论
Quasi-chemical theory with a soft cutoff
摘要：
鉴于液体的分子准化学理论的广泛成功，本文发展了该理论的软截断形式。这种发展具有重要的实际后果，在常见的情况下，包装贡献占主导地位的溶剂化自由能的现实建模的分子，因为治疗硬核相互作用通常需要特殊目的的模拟方法。相比之下，光滑排斥相互作用的处理通常是直接的基础上广泛使用的软件。这一发展也表明，如何流体组成的分子与光滑的排斥相互作用可以处理类似的分子场论的硬球流体。在处理液态水时，软截止条件下的准化学理论并不改变硬截止条件下准化学理论的基本收敛特性。事实上，这里发现硬截止比软截止效果更好。
英文摘要：
In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical consequences in the common cases that the packing contribution dominates the solvation free energy of realistically-modeled molecules because treatment of hard-core interactions usually requires special purpose simulation methods. In contrast, treatment of smooth repulsive interactions is typically straightforward on the basis of widely available software. This development also shows how fluids composed of molecules with smooth repulsive interactions can be treated analogously to the molecular-field theory of the hard-sphere fluid. In the treatment of liquid water, quasi-chemical theory with soft-cutoff conditioning doesn't change the fundamental convergence characteristics of the theory using hard-cutoff conditioning. In fact, hard cutoffs are found here to work better than softer ones.
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