Study of nanoconfined mixtures of decane and water: Structure and dynamic

In the last years, the phase behaviour of multi-component hydrocarbon systems in shale reservoirs has received significant attention. The main complexities in modelling the phase behaviour is the confinement. It is presented in this work, the results obtained by molecular dynamics simulation in the NPT ensemble of n-decane/water liquid mixture confined in an amorphous hydrophobic nanometric tube. Nanotube walls are made up of a Lennard-Jones binary mixture similar to a Kob-Andersen system. As it happens in a macroscopic flow of biphasic fluid, a transition from drop to a thread is observed in this confined system when increasing water molar fraction. Different values of the water tetrahedral bond distribution, water density profiles, and the mean square-displacement of water were found for a drop to a thread transition. The calculated quantities, substantially differ from those corresponding to the bulk system. (C) 2019 Elsevier B.V. All rights reserved.