As kerogen is the main organic component in shale, the adsorption capacity, diffusion and permeability of the gas in kerogen plays an important role in shale gas production. Based on the molecular model of type II kerogen, an organic nanoporous structure was established. The Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) methods were used to study the adsorption and diffusion ca...

PolyPOSS-imides are hybrid hyper-cross-linked networks based on inorganic octa(aminopropyl)silsesquioxane (POSS) cages covalently bonded via organic imide bridges. They were initially developed for separations under harsh conditions, but they cannot be used above 300 °C due to the decomposition of their –(CH2)3– propyl linkers. Replacing aliphatic-arm POSS with its phenyl-arm derivative, octa(a...

The physical limits for methane storage and delivery in nanoporous materials were investigated, with a focus on whether it is possible to reach a methane deliverable capacity of 315 cm(STP)/cm in line with the adsorption target established by the ARPA-E agency. Our efforts focused on how both geometric and chemical properties, such as void fraction (Vf), volumetric surface area (Sv), and heat o...

Current environmental problems have created the need to search for cleaner fuels. Hydrogen has been proposed as a clean fuel because its combustion by-product is water. Unfortunately, hydrogen is not readily available in pure form. It is obtained from steam reforming (CH4 +2H2O→4H2 +CO2) and dry reforming (CH4 +CO2→2CO+2H2) [1] and has to be separated from methane, carbon dioxide and smaller am...

Crystalline metal–organic frameworks (MOFs) have attracted great attention in the past decade due to their modular, tailorable structures, as well as their potential in applications such as gas storage and separations. Open metal sites in some MOFs provide special adsorption sites, which are favorable for H2 storage, [4] CO2 capture, [5] and CO2 separations. Propene is an important commercial p...