Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.

Gibbs ensemble Monte Carlo simulations were used to study the vapor-liquid equilibrium of binary mixtures of carbon dioxide + methane and carbon dioxide + difluoromethane. The potential forcefields we employ are all atomistic models, and have not previously been mixed together to study the vapor-liquid equilibrium of the binary mixtures. In addition, we characterize the microscopic structure of...

Monte Carlo simulation of cavitation in pores with nonwetting defects.

We investigate the onset of cavitation in a metastable fluid confined to nanoscale pores with nonwetting defects present. Using grand canonical and gauge cell mesocanonical Monte Carlo simulations, we study the degree of metastability (relative vapor pressure), at which the critical bubble forms in a spherical pore with a circular nonwetting defect. It is shown that an increase of the defect si...

Comparative Study of Carbon Dioxide and Methane Adsorption by Synthesized Fine Particles of SAPO-34 Molecular Sieve

Fine particles Silicoaluminophosphate-34 were synthesized by hydrothermal sol-gel method. The effect of crystallization time, as one of the important synthesis factors on particle size and crystallinity, kinetic and equilibrium adsorption, and selectivity of CO2 / CH4 has been studied in this work. The adsorption isotherms are obtained at mod...

Grand canonical monte carlo simulation study of methane adsorption at an open graphite surface and in slit-like carbon pores at 273 K.

Grand canonical Monte Carlo (GCMC) simulation was used for the systematic investigation of the supercritical methane adsorption at 273 K on an open graphite surface and in slit-like micropores of different sizes. For both considered adsorption systems the calculated excess adsorption isotherms exhibit a maximum. The effect of the pore size on the maximum surface excess and isosteric enthalpy of...

Carbon dioxide capture and sequestration