Grand canonical Monte Carlo studies of CO2 and CH4 adsorption in p-tert-butylcalix[4]arene.


Grand Canonical Monte Carlo simulations were performed for single component isotherms of CO(2) and CH(4) in the p-tert-butylcalix[4]arene structure. Comparison with literature data for adsorption used the Peng-Robinson equation of state to map simulated fugacities to experimentally determined pressures. CO(2) binding in the high-pressure structure of TBC4… (More)
DOI: 10.1021/jp9101465


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