Monte Carlo simulation of the adsorption of methane and tetrafluorocarbon on single walled carbon nanotubes

Alternative fuels must be substantially non-petroleum, provide energy security and environmental benefits, and substitute for conventional fuels such as gasoline and diesel. Natural gas, which consists mainly of methane, fits this definition and is widely available in many countries. One of the strategic goals of the modem automobile manufacturing industry is to replace gasoline and diesel with alternative fuels such as natural gas. In this report, we elucidate the desired characteristics of an optimal adsorbent for gas storage. The U.S. Department of Energy has outlined several requirements that adsorbents must fulfill for natural gas to become economically viable, with a key criterion being the amount adsorbed at 35 bar. We explore the adsorption characteristics of methane on an armchair carbon nanotube and contrast it with the characteristics of CF4. In this research work, adsorptions of pure methane and tetraflouro carbon on (7, 7) armchair carbon nanotubes (CNTs) were studied. Lennard-Jones potential was used for the gas-gas and gas-carbon nanotube interactions. Potential parameters for the carbon-gas and carbon-carbon interactions were obtained from the Lorentz-Berthelot combining rules. Virial equation of state was used to study the pure gas molecules. The work was carried out at a variety of temperatures and pressures.