Grand Canonical Monte Carlo simulations methane adsorption

Kowalczyk P, Tanaka H, Kaneko K, Terzyk AP, and Do DD. Grand canonical Monte Carlo simulation study of methane adsorption at an open graphite surface and in slit like carbon pores at 273 K. Langmuir, 2005 21(12) 5639-5646. 

Grand canonical Monte Carlo simulations performed for natural gas adsorbed on carbon have demonstrated that the optimum pore size is 0.76 nm, as mentioned earlier (methane adsorption (capillary condensation) does not takes place at room temperature) thus, a further increase of the slit width would lower the particle density without a significant increase in amounts adsorbed. These calculations predict that the theoretical maximum methane storage capacity of carbon at 3.5 MPa is 209 VA for a monolithic carbon that fills the vessel and contains a minimum amount of macropore volume and no external... 

Microcalorimetry measurements are combined with Grand Canonical Monte Carlo simulations in order to understand more deeply the interactions between methane and two types of faujasite systems. The modelling study, based on newly derived force fields for describing the adsorbate/adsorbate and adsoibate/adsorbent interactions, provide isotherms and evolutions of the differential enthalpy of adsorption as a fimction of coverage for DAY and NaX which are in very good accordance with those obtained experimentally. The influence of the location of the extra-framework cations within the supercages on these thermodynamics properties is also pointed out. Furthermore, the microscopic mechanisms of CH4 adsorption is then carefully analysed in each faujasite system which are consistent with the trend observed for the differential enthalpies of adsorption. 

Up to now, numerous studies have been conducted on their synthesis [9,10], treatment [5,13] and physical properties [4], However only limited number of studies has been carried out on die adsorption of gas in CNTs, including experimental works [8,11] and molecular simulations [3,7,14-lS]. Adsorption behavior depends strongly on the microporous structure of the particular adsorbent. In this work the effect of pore size on the adsorption behavior is of interest. The adsorption equilibria of methane, ethane and their mixture into SWNTs were studied by using a Grand Canonical Monte Carlo (GCMC) method. We reported equilibrium isotherms of methane and ethane, and the selectivity from their equimolar mixture. 

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