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Effects of confinement on the molar enthalpy of argon adsorption in graphitic cylindrical pores: A grand canonical Monte Carlo (GCMC) simulation study

Liu, Zhongjun, Do, D.D., Nicholson, D.
Journal of colloid and interface science 2011 v.361 no.1 pp. 278-287
Monte Carlo method, adsorption, argon (noble gases), energy, enthalpy, graphene, heat
Using a grand canonical Monte Carlo simulation, we study argon adsorption in graphitic cylindrical pores to investigate the differences between the isosteric heat and the integral molar enthalpy under subcritical and supercritical conditions and compare these results against those for a flat graphite surface to investigate the role of confinement on the enthalpy change of adsorption. The isosteric heat curve is finite under subcritical conditions, but for supercritical adsorption, it becomes infinite at the pressure where the excess concentration versus pressure is maximum. This can be circumvented using the integral molar enthalpy, which is a better variable to describe the energy change for supercritical adsorption. Finally, the effects of pore geometry (radius and length) on argon adsorption under subcritical and supercritical conditions are discussed.