Computational screening carbon-based adsorbents for CH4 delivery capacity

To put adsorbed natural gas for applicable vehicle fuel use, one has to achieve adequate delivery capacities of CH4 (the main component of natural gas) in porous adsorbent materials. A computational screen has been performed to investigate factors that influence the deliverable capacity of CH4 in carbon based porous adsorbents, including unique textural properties (volumetric specific surface area, porosity, pore size distribution, surface chemical properties) and adsorption operation condition (temperature and pressure) using Monte Carlo simulations. By a systematic study of 580 models with unique textural properties at different adsorption operation conditions, general trends of improving CH4 deliverable capacity have been identified. Also, structural property thresholds were obtained assuming the target of U.S. department of energy's Advanced Research Projects Agency. The suggested method and results obtained from this work can facilitate a fast screening and guide the development of new synthesis routes for carbonaceous materials targeted at effective deliveries of natural gas for vehicle fuel. (C) 2019 Elsevier B.V. All rights reserved.