alexa Surface Excess Free Energy: An Elaboration with Particular Insight for Use as a Predictor of Solvophilicity in Molecular Simulation
ISSN: 2169-0022

Journal of Material Sciences & Engineering
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Research Article

Surface Excess Free Energy: An Elaboration with Particular Insight for Use as a Predictor of Solvophilicity in Molecular Simulation

Mongelli GF*

Department of Chemical Engineering, Case Western Reserve University, Cleveland, USA

*Corresponding Author:
Mongelli GF
Department of Chemical Engineering
Case Western Reserve University10900 Euclid Ave
AW Smith 116, Cleveland, OH 44120, USA
Tel: 12163682000
E-mail: [email protected]

Received Date: December 14, 2016 Accepted Date: December 21, 2016 Published Date:December 31, 2016

Citation: Mongelli GF (2016) Surface Excess Free Energy: An Elaboration with Particular Insight for Use as a Predictor of Solvophilicity in Molecular Simulation. J Material Sci Eng 6: 310. doi: 10.4172/2169-0022.1000310

Copyright: © 2016 Mongelli GF. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Abstract

This manuscript details the method to determine the surface excess from readily derivable ensemble properties, namely the pressure tensor, via computational molecular dynamics. It will then expand upon the theoretical and practical uses of quantities in Gibbs-Duhem like relationships for the surface excess and molecular concentration at the interface. Furthermore, it details several limitations of computational molecular dynamics, mainly to determine force field parameters natively and also to determine criteria for switching the bond order at certain temperatures. The goal in predicting surface presence is in inter-relating the relative surface excess free energies of each species with respect to the total system relative to the free energy of hydration of that system.

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