Molecular Simulation of Phase Equilibria in Nano-Confined Materials — 79a — Evan Gran, Josi Stevens

Nanoconfined materials have gained popularity in recent history due to their interesting characteristics and properties. Despite the recent popularity, not much is known about their interactions with bulk materials, especially liquid mixtures. In particular, an alternative to conventional separation techniques, such as energy-driven distillation, could be the use of specific nanoconfined materials to facilitate chemical separations. This study aims to compare the phase behavior of bulk liquid mixtures of ethanol and water at various compositions in nanoconfined materials by means of Monte Carlo molecular simulation. Various grand canonical Monte Carlo simulations were conducted by which the chemical potential, volume, and temperature were held constant in a graphene slit pore. The graphene slit pore was simulated via an all-atom approach and by use of Steele wall potentials. These simulations were used to determine various thermodynamic properties at equilibria such as density, phase separation, phase composition, and adsorption energetics.

South Dakota School of Mines & Technology
Dr. Kenneth Benjamin