Canonical Monte Carlo (GCMC) simulation is employed to predict methane adsorption isotherms at ambient temperature and up to 45 bar pressure. Simulation results show Ni-MOF-74 has the highest methane capacity amongst others (Ni...

Conventional molecular simulation techniques such as grand canonical Monte Carlo (GCMC)strictly rely on purely random search inside the simulation box for predicting the adsorption isotherms. This blind search is usually extremely time demanding...

calculations
and grand canonical Monte Carlo -GCMC- simulation. According to the results, the volumetric HSC of 8-g-C3N4 and 8-Pd@g-C3N4 can reach to DOE target of 30 gH2/L at 177 K,
5.7 MPa, and 177 K, 4.0 MPa, respectively. The gravimetric HSC of 10-g...

the capability of some of the recently synthesized structures of a new class of nano-porous materials, known as inorganic-organic hybrids based-Polyoxometalate (POM), have been examined for capturing methane from hydrogen stream. Grand Canonical Monte Carlo (GCMC...

The physisorption of methane in homogeneous armchair open-ended SWBNNT triangular arrays was evaluated using grand canonical ensemble Monte Carlo simulation for tubes 11.08, 13.85, 16.62, and 19.41 Å [(8,8), (10,10), ...

The physisorption of methane in homogeneousarmchair open-ended SWCNT triangular arrays for the

tubes of diameter of 10.85, 13.57, 16.28 and 19.00 A ° [(8,8), (10,10), (12,12) and (14,14), respectively] at temperature ...