(539f) Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

Predicting adsorption in disordered nanoporous carbonaceous materials is important for developing adsorption and membrane separations of hydrocarbons, as well as for oil and gas recovery from shale reservoirs. Many previous molecular simulations studies have typically considered simplified slit pore structures that do not account for the nanoscale specifics of carbonaceous materials. In this work, we use the grand canonical Monte Carlo method to simulate adsorption on amorphous carbonaceous structures, which are created by imitating the conditions of nanoporous carbon formation. We characterize the structures by nitrogen, argon, and carbon dioxide adsorption at standard temperatures. We also simulate adsorption of hydrocarbons on the model structures, and correlate these results with available experimental data. This work provides a new insight into the pore structure and prediction of hydrocarbon adsorption in carbonaceous materials, including the conditions of standard lab experiments, as well as conditions that are not readily accessible in the lab.