Grand Canonical Monte Carlo Simulation of Low-Pressure Methane

Dec 21, 2011 - greenhouse gas production, and detection of natural gas leaks. The generally weak .... Q st (kJ/mol). kH .... at a distance of 1.0 Е, ...
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ARTICLE pubs.acs.org/JPCC

Grand Canonical Monte Carlo Simulation of Low-Pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications Todd R. Zeitler,† Mark D. Allendorf,‡ and Jeffery A. Greathouse*,† † ‡

Sandia National Laboratories, P.O. Box 5800, Albuquerque, New Mexico 87185, United States Sandia National Laboratories, P.O. Box 969, Livermore, California 94551, United States

bS Supporting Information ABSTRACT:

Although the properties of nanoporous framework materials (NFMs) for high-pressure gas storage are well-known, low-level gas detection (