Thermal Desorption in Pure Hexane and Hexane/Butane Mixtures on Graphite

Molecular dynamics studies of the melting of butane and hexane monolayers adsorbed on the basal-plane surface of graphite

Quasielastic neutron scattering and molecular dynamics simulation studies of the melting transition in butane and hexane monolayers adsorbed on graphite

Quasielastic neutron scattering experiments and molecular dynamics ~MD! simulations have been used to investigate molecular diffusive motion near the melting transition of monolayers of flexible rod-shaped molecules. The experiments were conducted on butane and hexane monolayers adsorbed on an exfoliated graphite substrate. For butane, quasielastic scattering broader than the experimental energ...

Molecular Dynamics Simulations of Hexane Deposited onto Graphite: An Explicit–Hydrogen Model at ρ = 1

We present the results of parallel Molecular Dynamics computer simulations of hexane (C6H14) adlayers physisorbed onto a graphite substrate in the density range 0.5 ≤ ρ ≤1 in units of monolayers, with emphasis on monolayer completion (ρ = 1). The hexane molecules are modeled to explicitly include hydrogens and the graphite is modeled as a six – layer all atom structure. In the explicit hydrogen...

Predicting the High-Pressure Phase Equilibria of Methane + n-Hexane Using the SAFT-VR Approach

In a recent paper we predicted the fluid-phase equilibria of n-butane + n-alkane binary mixtures using the statistical associating fluid theory for chain molecules with attractive potentials of variable range (SAFTVR). Now we focus on the methane + n-hexane system, again using the SAFT-VR approach. The methane + n-hexane system exhibits type V phase behavior, in which partial miscibility of the...

Laser desorption and matrix-assisted laser desorption/ionization mass spectrometry of 29-kDa Au:SR cluster compounds.

Positive and negative ions generated by laser-based ionization methods from three gold:thiolate cluster compounds are mass analyzed by time-of-flight mass spectrometry. The three compounds have similar inorganic core masses ( approximately 29 kDa, approximately 145 Au atoms) but different n-alkanethiolate ligands associated with each cluster compound (Au:SR, R = butane, hexane, dodecane). Irrad...