Force field parametrization through fitting on inflection points in isotherms
Force field parametrization through fitting on inflection points in isotherms
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DOI：
10.1103/physrevlett.93.088302
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发表时间：
2004-08-20
影响因子：
8.6
通讯作者：
Smit, B
中科院分区：
文献类型：
--
作者：
Dubbeldam, D;Calero, S;Smit, B
我们提出了一种通过对有拐点的实验等温线进行拟合来确定受限体系分子模拟中势能参数的方法。该程序唯一地确定了吸附剂-吸附物相互作用参数，并且对尺寸参数非常敏感。等温线中的拐点通常与不同吸附位置之间的微妙相互作用有关。如果一个力场可以预测这种相互作用，它也能正确地再现等温线的剩余部分，即亨利系数和饱和载荷。
We present a method to determine potential parameters in molecular simulations of confined systems through fitting on experimental isotherms with inflection points. The procedure uniquely determines the adsorbent-adsorbate interaction parameters and is very sensitive to the size parameter. The inflection points in the isotherms are often related to a subtle interplay between different adsorption sites. If a force field can predict this interplay, it also reproduces the remaining part of the isotherm correctly, i.e., the Henry coefficients and saturation loadings.