Quasi-Two-Dimensional Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores.

ABSTRACT: Using Monte Carlo and molecular dynamics simulations, we examine the adsorption of methane in cylindrical silica mesopores in an effort to understand a possible phase transition of adsorbed methane in MCM-41 and SBA-15 silica that was previously identified by an unexpected increase in the adsorbed fluid density following capillary condensation, as measured by small-angle neutron scattering (SANS) [Chiang, W-S., et al., Langmuir 2016, 32, 8849]. Our initial simulation results identify a roughly 10 % increase in the density of the liquidlike adsorbed phase for either an isotherm with increasing pressure or an isobar with decreasing temperature and that this densification is associated with a local maximum in the isosteric enthalpy of adsorption. Subsequent analysis of the simulated fluid, vi

SUBMITTER: Siderius DW 

PROVIDER: S-EPMC5831196 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature