Study of the ingress mechanism of long-chain alkanes into water

MURINA, EZEQUIEL L.; CLAUDIO PASTORINO; ROBERTO FERNÁNDEZ-PRINI

Montevideo

Congreso; XLII QUITEL 2016; 2016

This work presents results that aim to clarify howlong-chain alkanes (LCA) dissolve into water atambient conditions. In order to describe an ingressmechanics at atomic-molecular level, we restrained,inspired in the Umbrella Sampling (US) protocol,the position of the center of mass of a single LCAmolecule at different distances from the Gibbs water-vaporplane. In addition to the Potential of MeanForce profiles, we computed in each US windowquantities that are suitable to characterize the LCAconformation: radius of gyration and orientationorder parameter.