ABSTRACT
Knowledge of phase diagrams and thermodynamic properties of a material system is crucial for improving existing materials and developing new materials. Particularly, condensation in capillaries plays a direct role in various industries such as membrane separation (separation of olen and parafn gas mixtures using adsorptive separation), purication (water purication using nanoporous membranes), catalysis (nanoporous catalysts used for uid catalytic cracking processes), adsorption/gas storage (e.g., it has been observed that some complex carbon nanoporous materials are capable of storing natural gas at unprecedented density and comparatively at very low pressure of conventional natural gas tanks, which in fact could increase the viability of adsorbed gas-fueled vehicles in the near future), drying, enhanced oil recovery (structure of porous rocks can affect uid saturation and interfacial properties and hence relative permeability), sensors (detection of gas leakage or detection of multiple ions simultaneously in the solution phase of liquids), and lubrication and moisture transport in soil. For these reasons, knowledge of capillary condensation at different state points is necessary for efciently designed novel porous materials and hence improved industrial processes. The usefulness of molecular modeling and simulations can be exploited as a screening tool to identify new and better candidates. Therefore, phase transitions in porous media have been an active research area since the introduction of high-speed computers.
