Performance improvement of porous materials for adsorbed natural gas vehicles using molecular simulation

Abstract

Natural gas, whose main constituent is methane, is in the spotlight as an alternative source of low pollution compared to gasoline. Adsorbed Natural Gas (ANG) uses nanoporous materials as adsorbents to store large amount of methane. Its operating conditions are low pressure and room temperature compared to conventional Compressed Natural Gas (CNG) and Liquefied Natural Gas (LNG) respectively. While development of porous materials for utilize in ANG continues, no structures has been identified that shows capability to reach the target (315 cm$^3$/cm$^3$) set by the U.S. Department of Energy (DOE). In this work, we propose directions to sorting and designing porous materials with high deliverable capacity by using metal organic frameworks (MOFs) as adsorbents using computational methods. 1) Deriving new force field parameters for M-MOF-74 series to predict hypothetical structures have higher performance, 2) screening to computation-ready, experimental (CoRE) MOF database contains voer 10 000 porous structures considering its flexibility and external thermal stimuli , we sorted out candidates show good capability and designed hypothetical structures using their features to improve deliverable capacity.