Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study
HY Sha and SL Zhang and R Faller, CARBON, 132, 401-410 (2018).
Carbon nanoscrolls (CNSs), with controllable interlayer distances, have been systematically studied with respect to noble gas adsorption, separation, and transport properties. Grand canonical Monte Carlo simulations were performed on pure noble gases and noble gas mixtures interacting with CNSs at different temperatures. There is separation of gases across a series of CNS interlayer distances at different pressures. The optimal interlayer distance for each noble gas was determined. Selective adsorption was characterized for noble gas mixtures, and the corresponding selectivity was explored. A molecular sieving effect was observed for a certain interlayer gap range, in which the energetically unfavorable smaller gas atoms were better stored in the CNS. In addition, molecular dynamics simulations were conducted to understand the transport properties of noble gases in carbon nanoscrolls in both the cross-sectional and axial directions of the CNS. Gas molecules are found to be captured most strongly when the CNS has the optimal interlayer distance for adsorption. (c) 2018 Elsevier Ltd. All rights reserved.
Return to Publications page