Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

Although the rotator phases of the normal alkanes have been studied for the greater part of
the century, it is only in the last two decades that the experimental and theoretical …

Motivated by shortcomings of the available united-atom models for alkanes, a new explicit-
hydrogen model for n-alkanes (TraPPE-EH, transferable potentials for phase equilibria …

Molecular simulation is an emerging technology for determining the properties of many
systems that are of interest to the oil and gas industry, and more generally to the chemical …

Molecular dynamics simulation was used to calculate rotational relaxation time, diffusion
coefficient, and zero-shear viscosity for a pure aromatic compound (naphthalene) and for …

Molecular dynamics calculations of the pressure in fluids of propane, pentane, and decane
show that the pressure in the traditional united‐atom model which treats a methylene group …

Molecular dynamics (MD) simulations have been carried out for self-assembled monolayers
(SAMs) of alkanethiol molecules chemisorbed on the Au (lll) surface using a model with full …

Physical properties and microstructures of computational model asphalts were investigated
using molecular dynamics simulations in an all-atom framework. A new model asphalt is …

Molecular dynamics simulations are performed for n-butane and n-hexane in the zeolite
silicalite over a range of sórbate loadings at 300 K. The simulations show that the molecular …

Molecular dynamics calculations are performed that simulate the diffusion of penetrant
molecules through an amorphous polymer. For the polymer and the penetrant molecules …