Molecular simulation and experimental validation of resorcinol adsorption on Ordered Mesoporous Carbon (OMC)

Highlights: • New Rhombic OMC model was proposed and constructed using Materials Studio Package. • Molecular simulation was used to predict resorcinol adsorption capacity on OMC. • Molecular simulation can be used to design OMC. • Optimal pore size was found to be 6 nm for maximum adsorption of resorcinol. • OMCs with different pore sizes were synthesized to validate the simulation results. - Abstract: Numerous research works have been devoted in the adsorption area using experimental approaches. All these approaches are based on trial and error process and extremely time consuming. Molecular simulation technique is a new tool that can be used to design and predict the performance of an adsorbent. This research proposed a simulation technique that can greatly reduce the time in designing the adsorbent. In this study, a new Rhombic ordered mesoporous carbon (OMC) model is proposed and constructed with various pore sizes and oxygen contents using Materials Visualizer Module to optimize the structure of OMC for resorcinol adsorption. The specific surface area, pore volume, small angle X-ray diffraction pattern, and resorcinol adsorption capacity were calculated by Forcite and Sorption module in Materials Studio Package. The simulation results were validated experimentally through synthesizing OMC with different pore sizes and oxygen contents prepared via hard template method employing SBA-15 silica scaffold. Boric acid was used as the pore expanding reagent to synthesize OMC with different pore sizes (from 4.6 to 11.3 nm) and varying oxygen contents (from 11.9% to 17.8%). Based on the simulation and experimental validation, the optimal pore size was found to be 6 nm for maximum adsorption of resorcinol.