The surface activity of polymers in cosolvated systems determined from computational simulation

The present body of literature fails to adequately address the need for simulation metrics which determine 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 if a molecule is surface active, especially in mixed 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.