Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study

Abstract

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 1 Corresponding author. 1 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.

Simulation of Adsorption–Desorption Behavior in Coal Seam Gas Reservoirs at the Molecular Level: A Comprehensive Review

“…The mean squared displacement (MSD) is a measurement of an average molecule’s travel distance within a time interval. Self-diffusion behavior is related to the MSD. ,,,,,,,,,,,, …”

“…The NVT ensemble is usually used to examine the transport properties of gas molecules. ,,, Additionally, it is also applied to calculate the electrostatic interaction and van der Waals potential to obtain the dynamic properties and density distribution of gas molecules …”

“…The distances of the intercarbon layers can be controlled to model the effect of slit size. The carbon nanoscroll exhibits a high adsorption amount and a large mean squared distance, compared with those of the other models, due to its stronger interlayer interactions …”

“…The carbon nanoscroll is a frame that is similar to a multiwalled nanotube. It can be seen as a rolled-up sheet of graphene . The material has some resemblance to multilayer graphene that has variable slit widths.…”

Sodium Sulfate Template-Directed Methodology of Rolling Up a Two-Dimensional Graphene Nanosheet into a One-Dimensional Nanoscroll and Its Anode Performance in a Lithium-Ion Battery

“…Graphene nanoscroll (GNS), which is a derivative of graphene with a one-dimensional (1D) tubular structure, has received ever-increasing attention from both academia and industry these days. − Owing to its unique 1D topology, GNS exhibits distinct properties from those of pristine graphene by encapsulating various foreign organic or inorganic species into its interior cavity and facilitating the radial expansion of the species to accommodate the increasing volume during the ion intercalation process, along with the open topological structure, leading to wide applications in catalysis, adsorption, environmental protection, ion channels, gas separation, etc. − Recently, it was proposed as a promising electrode material for the Li-ion battery due to its unique characteristics and higher Li-ion storage capability than that of commercial bulk graphite. − However, in order to integrate its real-life devices with practical applications, rational arrangement of individual two-dimensional (2D) planar-structured graphene layers into specific 1D architectures is necessary for converting the remarkable microscopic characteristics of 1D-GNS into macroscopic properties of practical significance.…”