The Free Energy of Solvation for N-Decane in Ethanol-Water SolutionsMongelli GF*
Department of Chemical Engineering, Case Western Reserve University, USA
- *Corresponding Author:
- Mongelli GF
Department of Chemical Engineering
Case Western Reserve University
10900 Euclid Ave., A.W. Smith 116
Cleveland, OH 44120, USA
E-mail: [email protected]
Received Date: December 16, 2016; Accepted Date: February 02, 2017; Published Date: February 12, 2017
Citation: Mongelli GF (2017) The Free Energy of Solvation for N-Decane in Ethanol- Water Solutions. J Material Sci Eng 6:322. doi: 10.4172/2169-0022.1000322
Copyright: © 2017 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.
Within this work GROMACS computational molecular dynamics simulations were performed to determine the free energy of solvation of an n-decane molecule. The pull-code was utilized to draw the molecule across z-space to span from an initial gas state to a final solubilized state. The free energy was computed at each location of the molecule and this quantity is presented as a function of space for multiple alcohol contents. A single simulation of n-dodecane is considered for comparison in 100% water.