This project will study the effect of confinement in small pores on liquid-liquid transitions and on the solubilities of dilute components. These transitions are strongly influenced by the fluid-pore interactions, and the PIs will investigate the effects of pore shape and size, and the nature of the fluid-pore interactions. This project will be composed of two different but related approaches to the problem The first, which will be aimed at understanding the fundamental features of such transitions, will focus on Lennard-Jones model mixtures using the Gibbs Ensemble Monte Carlo (GEMC) technique. The PIs will determine the liquid-liquid coexistence curves for a variety of interaction parameters and pore structures at many different state points. They will also use the quench-MD methods to determine the shapes of the liquid-liquid interfaces in these systems. Because of the high liquid densities in the pores, long runs with biased sampling MC methods will be used to improve convergence. The second part of the study will focus on realistic potential models for mixtures (e.g. nitrobenzene/n-hexane) that are being studied experimentally in controlled pore glass. These simulations will be directly compared with the experimental results. For the second study, large calculations will be computationally demanding, and will require the parallel implementation of advanced Molecular Dynamics and Monte Carlo methods on large parallel computers.
