Temperature dependence of coarse-grained potentials for liquid hexane
Temperature dependence of coarse-grained potentials for liquid hexane
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DOI：
10.1039/c0cp01333a
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Mueller-Plathe, Florian
中科院分区：
文献类型：
--
作者：
Farah, Karim;Fogarty, Aoife Catherine;Mueller-Plathe, Florian
本分子动力学研究是利用迭代玻尔兹曼反演方法优化液体己烷粗粒势的温度依赖关系。最近提出了一种在温度T不同于优化温度T-0时推导乙苯粗粒势的方法。该方法基于使用与T相关的缩放因子f(T)来生成T不等于T-0时的乙苯电位。考虑到不同的参考温度T-0和f(T)的功能形式，该方法在这里扩展到己烷。从我们的模拟中可以看出，温度传递的准确性同时取决于所选择的T-0和f(T)的解析形式。该方案采用了基于T-L和T-U两个参考温度下粗粒度电势优化的线性插值方法，利用T-L对粗粒度电势进行优化
The present molecular dynamics study is an investigation of the temperature (T) dependence of liquid hexane coarse-grained potentials optimized with the Iterative Boltzmann Inversion method. An approach for the derivation of coarse-grained potentials at temperatures T different from the optimization temperature T-0 has recently been proposed for ethylbenzene. This method is based on the use of a T-dependent scaling factor f(T) to generate ethylbenzene potentials at T not equal T-0. The approach is here extended to hexane, considering different reference temperatures T-0 and functional forms for f(T). From our simulations, it appears that the accuracy of the temperature transferability depends simultaneously on the T-0 chosen and the analytic form of f(T). Such a behavior is suppressed by the use of a new 2-point interpolation formula to generate coarse-grained potentials as a function of T. This scheme employs a linear interpolation based on the optimization of coarse-grained potentials at two reference temperatures, T-L and T-U, with T-L