| Abstract
| - One of the strategic goals of the modern automobile manufacturing industry is to replace gasoline anddiesel with alternative fuels such as natural gas. In this report, we elucidate the desired characteristicsof an optimal adsorbent for gas storage. The U.S. Department of Energy has outlined several requirementsthat adsorbents must fulfill for natural gas to become economically viable, with a key criterion being theamount adsorbed at 35 bar. We explore the adsorption characteristics of novel metal−organic materials(IRMOFs and molecular squares) and contrast them with the characteristics of two zeolites, MCM-41, anddifferent carbon nanotubes. Using molecular simulations, we uncover the complex interplay of the factorsinfluencing methane adsorption, especially the surface area, the capacity or free volume, the strength ofthe energetic interaction, and the pore size distribution. We also explain the extraordinary adsorptionproperties of IRMOF materials and propose new, not yet synthesized IRMOF structures with adsorptioncharacteristics that are predicted to exceed the best experimental results to date by up to 36%.
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