The efficient storage and transportation of natural gas is one of the most important enabling
technologies for use in energy applications. Adsorption in porous systems, which will allow …

We present evidence from neutron diffraction measurements and molecular dynamics (MD)
simulations of three different monolayer phases of the intermediate-length alkanes …

Encapsulation of linear alkane molecules in the endohedral volumes of small-diameter
single-wall carbon nanotubes (SWCNTs) is shown to induce diameter-dependent strain on …

The orientation of molecules on surface is very important in the design of nanomaterials.
Molecular dynamics simulation was used to study the mechanism of n-alkane molecules …

The molecular films as candidates for functional electronic materials has prompted
numerous investigations of underlying mechanisms for their structure and formation. We …

We present the results of extensive fully atomistic molecular dynamics (MD) simulations of
tetracosane (C24H50) bilayer and trilayer systems adsorbed onto the basal plane of …

We present the first large-scale molecular dynamics simulations of hexane on graphite that
completely reproduce all experimental features of the melting transition. The canonical …

The interplay between the torsional potential energy and the scaling of the 1-4 van der
Waals and Coulomb interactions determines the stiffness of flexible molecules. In this paper …

The melting transition of methane adsorbed in nanopores has been studied and compared
in two types of structures: carbon slits pores and square shaped channels. We show that the …

The straight chain n-alkanes and their mixture, which can be used as phase change
materials (PCM) for thermal energy storage, have attracted much attention in recent years …