Molecular simulation of phase behaviour of solvents in Metal-Organic Frameworks

In this project, we use molecular simulations to obtain phase diagrams of solvents confined in Metal-Organic Frameworks (MOFs). Large scale synthesis of MOFs with high surface areas and porosity is challenging due to propensity of these materials to collapse upon solvent evacuation. To some extent this problem has been alleviated by using supercritical solvents (such as supercritical CO2) and solvent substitution techniques. The objective of the current research thread is to understand how the propensity of the materials to collapse upon removal of the solvent is linked to the mechanical properties of the materials and thermophysical properties of the solvents. In particular, the current hypothesis is that the collapse of the structure is linked to the vapour-liquid transition of the solvent leading to significant stress on the structure. To explore this hypothesis we need to understand the vapour-liquid behaviour of various solvents under confinement in MOFs. The mission of this project is to generate the phase diagrams summarizing this behaviour and explore their relation to the degree of confinement and properties of the solvents.