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Phys Chem Chem Phys. 2011 Feb 21;13(7):2894-902. doi: 10.1039/c0cp01333a. Epub 2010 Dec 15.

Temperature dependence of coarse-grained potentials for liquid hexane.

Author information

1
Eduard-Zintl-Institut für Anorganische und Physikalische Chemie Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany. k.farah@theo.chemie.tu-darmstadt.de

Abstract

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≠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)≤T≤T(U). Accurate coarse-grained simulations of liquid hexane can be performed using the new interpolation scheme. The results are encouraging for the use of potential interpolations as a practical means for devising coarse-grained potentials within a wider temperature range.

PMID:
21157607
DOI:
10.1039/c0cp01333a

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