Decane and water mixture nanoconfined by planar, amorphous and hydrophobic walls

C. GASTÓN FERRARA; MEYRA ARIEL GERMAN; TOMAS S. GRIGERA

Ciudad Autonoma de Buenos Aires

Conferencia; STATPHYS 2019; 2019

UBA-ICTP-EPS

In this work we study, via molecular dynamics simulation, a binary mixture of n-Decane and water nanoconfined by a planar, amorphous and hydrophobic walls. All the simulations are carried out with GROMACS 2018 as a central technique. Simulations, in the NPT ensemble, are controlled with a thermostat and barostat at 300 K and 1 bar. The wall is made up of a binary mixture of Lennard-Jones particles, a modified Kob-Andersen mixture, which has, at 300 K, a diffusion coefficient several orders of magnitude lower than water at the same temperature. Different transitions are observed in the system when the molar fraction of water changes in the mixture. Structural properties like hydrogen bond distribution, order parameter, water and decane density profiles, solvent accessible surface area as well as the diffusion coefficient of water are analyzed to characterize changes in the mixture. Results are compared with a control bulk mixture at the same concentration. It can be concluded that the structure and dynamic properties of both components of the mixture depend on the wall distance but also they change when water molar fraction increase.