(395ab) Molecular Simulation of Heavy Alkanes Accumulation in Natural Gas Storage Cycles

The storage efficiency of activated carbon systems can  be hindered by trace higher molecular weight alkanes in the natural gas stream. Currently, deactivation of the carbon bed by alkanes is assessed through costly and time-consuming methods. In this study we propose a new methodology that uses only the carbon pore size distribution as input to predict the bed deactivation into storage cycles of natural gas. The method consists in approximating the pore size distribution with representative pores of each adsorption methane regimes, and performing mixture isotherms calculation using the Monte Carlo algorithm in the grand canonical ensemble. Bed deactivation for two species of activated carbons WV1050 and BPL were estimated at 17% and 39% while studies in the literature indicate values of 19% and 40% respectively. The methodology also allowed us to estimate the optimal pore size for maximum storage capacity and minimal retention of heavier fractions which is significantly useful to guide the synthesis of carbonaceous materials with improved performance for storage of natural gas.