title: Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons.
abstract: We present a framework for rapidly predicting gas adsorption properties based on van der Waals density functional calculations and thermodynamic modeling. Utilizing this model and experimentally determined pore size distributions, we are able to accurately predict uptakes in five activated carbon materials without empirical potentials or lengthy simulations. Our results demonstrate that materials with smaller pores and higher heats of adsorption can still have poor adsorption characteristics due to relatively low densities of highly adsorbent pores.
authors.affiliation: Department of Materials Science and Engineering, University of Tennessee , Knoxville, Tennessee 37996, United States.
authors.forename: Yungok
authors.initials: Y
authors.lastname: Ihm
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831-6069, United States.
authors.forename: Valentino R
authors.initials: VR
authors.lastname: Cooper
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831-6069, United States.
authors.forename: Nidia C
authors.initials: NC
authors.lastname: Gallego
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831-6069, United States.
authors.forename: Cristian I
authors.initials: CI
authors.lastname: Contescu
authors.affiliation: Department of Materials Science and Engineering, University of Tennessee , Knoxville, Tennessee 37996, United States.|Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831-6069, United States.
authors.forename: James R
authors.initials: JR
authors.lastname: Morris