The surface activity of polymeric materials as determined from computational simulation

International Conference on Polymer Science & Engineering

August 22-24, 2016 New Orleans, USA

Guy Francis Mongelli

Case Western Reserve University, USA

Scientific Tracks Abstracts: J Material Sci Eng

Abstract :

The present body of literature fails to adequately address the need for the simulation metrics which determines the surface activity of target species in single or multi-solvent systems. Within this work, a new property determinable by computational molecular dynamics simulation is detailed, that is the surface parameter, which is an indicator of the placement of a molecule with respect to the interface. Simulations were carried out on polyalkanes in alcohol co-solvated systems to verify systematically that the OPLS-AA force fields can accurately describe the solvation of low molecular weight polyalkanes with increased alcohol content. This parameter and the associated code are helpful in identifying quickly whether a molecule is surface active, especially in mixed a solvent systems. The code for the determination of this property is written in FORTRAN, a widespread and readily available package on most supercomputing systems where GROMACS is deployed.

Biography :

Guy Francis Mongelli completed his MS thesis advised by Profs. Ching W. Tang and Lewis J. Rothberg at the University of Rochester on increasing the out-coupling efficiency of the OLED. He began PhD studies at Case Western Reserve University in 2012. He has served as a reviewer for Optics Letters, Optics Express, Journal of Chemical Review, Chemical Engineering Communications, American Journal of Applied Sciences.

Email: guyfmongelli@gmail.com