Related papers: Simulated Effects of Odd-Alkane Impurities in a He…
The melting transition in solid monolayers of a series of short-chained n-alkanes, n-octane (n-C8H18), n-decane (n-C10H22), and n-dodecane (n-C12H26) physisorbed onto the graphite basal plane are studied through use of molecular dynamics…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
We report the results of molecular dynamics (MD) simulations of a complete monolayer of hexane physisorbed onto the basal plane of graphite. At low temperatures the system forms a herringbone solid. With increasing temperature, a solid to…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
This study of adsorption of normal alkanols at the oil/water interface with x-ray reflectivity and tensiometry demonstrates that the liquid to gas monolayer phase transition at the hexane/water interface is thermodynamically favorable only…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
We study rectangular graphene flakes using mean field states as the basis for a configuration interaction calculation, which allows us to analyze the low lying electronic excited states including electron correlations beyond the mean field…
In recent experiments, a sequence of changes in the wetting state (`wetting transitions') has been observed upon increasing the temperature in systems consisting of pentane on pure water and of hexane on brine. This sequence of two…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
The recent experimental observation of fractional quantum anomalous Hall (FQAH) states in rhombohedral multilayer graphene has attracted significant attention. One of the most intriguing observations is that the FQAH states at various…
Crystallization of alkane mixtures has been studied extensively for decades. However, majority of the available data consider the behaviour of alkanes with chain length of 21 C-atoms or more. Furthermore, important information about the…
Pentacenequinone (PnQ) impurities have been introduced into a pentacene source material in a controlled manner to quantify the relative effects of the impurity content on grain boundary structure and thin film nucleation. Atomic force…
Pentacenequinone (PnQ) impurities have been introduced into a pentacene source material at number densities from 0.001 to 0.474 to quantify the relative effects of impurity content and grain boundary structure on transport in pentacene…
We calculate electron transport through molecular monolayers of saturated alkanes with point defects from first principles. Single defects (incorporated Au ions, kinks, dangling bonds) produce deep localized levels in the gap between…
We study the effect of heavy impurities on the dynamics of supercooled liquids. When a small fraction of particles in the supercooled liquid is made heavier, they exhibit slower dynamics than the original particles and also make the overall…
The lubricating ability of graphite largely depends on the environmental humidity, essentially the amount of water in between its layers. In general, intercalated molecules in layered materials modify their extraordinary properties by…
Graphane is a layered material consisting of a sheet of hydrogenated graphene, with a C:H ratio of 1:1. We study isotopic effects in the properties of chair graphane, where H atoms alternate in a chairlike arrangement on both sides of the…
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene is to be implemented in electronic devices on…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…