Motion of aromatic hydrocarbons in the microporous aluminum methylphosphonates AlMePO-alpha and AlMePO-beta

Article Abstract:

H wide-line NMR was used, in conjunction with the molecular dynamics simulations, to follow the reorientation of the monoaromatic compounds benzene, toluene and p-xylene with one dimensional channels of the alpha- and beta polymorphs of aluminum methylphosphonate, Al2(CH3PO3)3. The results revealed that the ability of the closely similar microporous solids to differentiate strongly between aromatics on the basis of their size and shape.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aromatic Hydrocarbons, Aluminum Compounds, Phosphonates, Chemical properties, Methyl groups, Methyl compounds

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Methane partitioning and transport in hydrated carbon nanotubes

Article Abstract:

A study is conducted to examine the thermodynamic, structural, and kinetic aspects of the hydrophobically driven filling of carbon nanotubes with methane molecules through fifty independent molecular dynamics (MD) simulations is presented. The present MD simulations suggest an exciting possibility of using nanotubes, in particular nanotube membranes, (super 47,48,51,52) for selective partitioning of solutes from aqueous solution.

Methane, Carbon, Molecular dynamics, Structure, Atomic properties

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Generation of atomistic models of periodic mesoporous silica by kinetic Monte Carlo simulation of the synthesis of the material

Article Abstract:

A molecular simulation method for the generation of realistic atomic-level models for periodic mesoporous silicas is developed. The simulation follows the reaction path of the hydrothermal synthesis and calcination of the silica material in a kinetic Monte Carlo (kMC) simulation.

Silicon & Inorganic Compounds, Electric properties, Chemical reaction, Rate of, Chemical kinetics, Monte Carlo method, Monte Carlo methods, Silicon compounds

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