Journal of Material Sciences & Engineering

Mongelli GF

Publications

• Research Article
  The Free Energy of Solvation for N-Decane in Ethanol-Water Solutions
  Author(s): Mongelli GFMongelli GF
  
  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... Read More»
  DOI: 10.4172/2169-0022.1000322

  Abstract PDF