(593e) A Monte Carlo Study of Molecular Selectivity of Binary Mixtures In Ordered and Disordered Microporous Carbon

Carbonaceous microporous materials are useful for storing and/or separating various molecules, such as hydrogen (H2), methane (CH4), and carbon dioxide (CO2). Activated carbons are amorphous materials synthesized from organic precursors pyrolized, such as nut shells, woods, and charcoals. Their excellent surface activity and low cost of production make them ideal materials for many industrial applications such as gas and liquid filtration, gas storage, and catalytic processes. One of the application branches is to capture greenhouse gases, mainly CO2 and CH4 through human activities and industrial process. Since their pore sizes are nanometric, they still represent interesting candidates for fuel cell applications for separation and on-board vehicle storage of hydrogen and methane mixture at room temperature.

The control of their pore size distribution is one of the issues during their synthesis, resulting mainly in size-dispersed and disordered pores. To optimize such materials, we need to identify the structural characteristics of such 3D interconnected microporous carbons as a function of the application. Indeed, the number of obtainable nanostructures is as large as the myriad of precursors. In order to investigate these issues, we performed Monte Carlo simulations to study and compare disordered and ordered microporous carbon properties. Indeed, a new class of well-controlled and 3D-interconnected ordered microporous carbon arises from in-zeolited templating synthesis. We compare ordered carbon templated by faujasite zeolite from Grand Canonical Monte Carlo simulations with several disordered carbon structures derived from an atomistic and geometrically realistic simulation technique, known as Hybrid Reverse Monte Carlo (HRMC), using as input experimental x-ray diffraction data.