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 …

In this work, adsorption characteristic of the MOR, MFI, and CON zeolites used in
hydrocarbon catcher and diffusion properties of hydrocarbon (HC) molecules on them were …

A novel united atom force field affords accurate and quantitative reproduction of the
adsorption properties of linear and branched alkanes in nanoporous framework structures …

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 …

Adsorption of n-alkanes has been studied in the industrially relevant zeolites H-FAU, H-BEA,
H-MOR, and H-ZSM-5 combining QM− Pot (MP2//B3LYP) with statistical thermodynamics …

Molecular simulations are an important tool for the study of adsorption of hydrocarbons in
nanoporous materials such as zeolites. The heat of adsorption is an important …

The transferable potentials for phase equilibria (TraPPE) force field is extended to all-silica
zeolites. This novel force field is parametrized to match the experimental adsorption …

We report a joint experimental and molecular simulation study of water condensation in
silicalite-1 zeolite. A sample was synthesized using the fluoride route and was found to …

We present a method to determine potential parameters in molecular simulations of confined
systems through fitting on experimental isotherms with inflection points. The procedure …

Zeolites are one of the most widely used materials in the chemical industry due to their
nanometer-sized pores that can adsorb and react upon molecules selectively. With …