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首页> 外文期刊>The Journal of Chemical Physics >Flexible simple point-charge water model with improved liquid-state properties
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Flexible simple point-charge water model with improved liquid-state properties

机译：灵活的简单点电荷水模型，具有改进的液态特性

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In order to introduce flexibility into the simple point-charge (SPC) water model, the impact of the intramolecular degrees of freedom on liquid properties was systematically studied in this work as a function of many possible parameter sets. It was found that the diffusion constant is extremely sensitive to the equilibrium bond length and that this effect is mainly due to the strength of intermolecular hydrogen bonds. The static dielectric constant was found to be very sensitive to the equilibrium bond angle via the distribution of intermolecular angles in the liquid: A larger bond angle will increase the angle formed by two molecular dipoles, which is particularly significant for the first solvation shell. This result is in agreement with the work of Hochtl [J. Chem. Phys. 109, 4927 (1998)]. A new flexible simple point-charge water model was derived by optimizing bulk diffusion and dielectric constants to the experimental values via the equilibrium bond length and angle. Due to the large sensitivities, the parametrization only slightly perturbs the molecular geometry of the base SPC model. Extensive comparisons of thermodynamic, structural, and kinetic properties indicate that the new model is much improved over the standard SPC model and its overall performance is comparable to or even better than the extended SPC model. (c) 2006 American Institute of Physics.
机译：为了将灵活性引入简单的点电荷（SPC）水模型，在这项工作中系统地研究了分子内自由度对液体性质的影响，该影响是许多可能的参数集的函数。已经发现，扩散常​​数对平衡键的长度极为敏感，并且这种影响主要是由于分子间氢键的强度。通过液体中分子间角的分布，发现静态介电常数对平衡键角非常敏感：较大的键角会增加两个分子偶极子形成的角，这对于第一个溶剂化壳尤为重要。这个结果与Hochtl的工作是一致的。化学物理109，4927（1998）]。通过平衡平衡键的长度和角度，将体扩散和介电常数优化为实验值，得出了一种新的灵活的简单点电荷水模型。由于灵敏度高，参数化只会稍微干扰基本SPC模型的分子几何形状。热力学，结构和动力学性质的广泛比较表明，新模型比标准SPC模型有很大改进，其总体性能与扩展SPC模型相当甚至更好。 （c）2006年美国物理研究所。

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