Reddy, RK and Punnathanam, SN (2018) Calculation of excess free energy of molecular solids comprised of flexible molecules using Einstein molecule method. In: Molecular Simulation, 44 (10). pp. 781-788.
Full text not available from this repository.Abstract
Knowledge of free energies of crystalline solid phases is pivotal in determination of phase equilibria; however, their computations using molecular simulations are quite challenging. In this paper, we apply the Einstein molecule method to compute the excess free energies of crystalline molecular solids comprising of molecules described by flexible models. This work can be viewed as an extension of the method described in Aragones et al. J Chem Phys. 2013;139:a034104. In this article, we present our calculations of the free energies of ice-Ih described by q-TIP4P/F model and Orcinol Form I described by the OPLS-AA forcefield. The free energies computed for ice-Ih are in agreement with previous reported results, and those of Orcinol are shown to be thermodynamically consistent. We demonstrate that the efficiency of our calculations compares favourably with existing methods. The method described here can be easily implemented in popular publicly available molecular dynamics packages without any modification to their existing source codes.
| Item Type: | Journal Article |
|---|---|
| Publication: | Molecular Simulation |
| Publisher: | Taylor and Francis Ltd. |
| Additional Information: | The copyright for this article belongs to the Taylor and Francis Ltd. |
| Keywords: | Crystalline materials; Ice; Molecular dynamics; Molecules; Phase equilibria, Crystalline solids; Excess free energy; Flexible molecules; Fluid-phase equilibrium; Molecular simulations; Molecular solid; orcinol; Thermodynamic integration, Free energy |
| Department/Centre: | Division of Mechanical Sciences > Chemical Engineering |
| Date Deposited: | 10 Aug 2022 06:08 |
| Last Modified: | 10 Aug 2022 06:08 |
| URI: | https://eprints.iisc.ac.in/id/eprint/75461 |
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