Multiscale molecular modeling of nanostructures for natural gas separation processes

Abstract

Understanding the transport of methane and carbon dioxide at the nanoscale is of great importance for the development of future applications in natural gas separation processes. Inparticular, phenomena which involve their mixture, confinement and thermodynamic effects, among others on the natural gas phase diagram. Carbon-based nanomaterials are the most promising channels for membranes devices on CH4/CO2 separation. Using molecular simulations based on Molecular Dynamics, we will investigate the transport properties of CO2 and CH4 and their mixture in carbon-based nanostructures and membranes to better understandthe phenomena as gas separation, phase diagram and transport and dynamic properties.