Two-stage melting of Au-Pd nanoparticles

Article Abstract:

Several series of molecular dynamics (MD) runs are performed to simulate the melting transition of bimetallic cuboctahedral nanoparticles of gold-palladium at different relative concentrations to explore their structural properties before, in and after the transition. The melting transition temperature has a strong dependence on the relative concentrations of the atomic species and the melting of the surface below [T.sub.m] is consistent with studies of the interaction of a TEM electron beam with Au and Au-Pd nanoparticles.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Palladium, Gold Compounds, Observations, Transmission electron microscopes, Mechanical properties, Properties, Nanoparticles

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Diffusion of alkane mixtures in zeolites: Validating the Maxwell-Stefan formulation using MD simulations

Article Abstract:

An experiment of the molecular dynamic (MD) simulations is conducted out for pure components, binary, ternary, and quaternary mixtures containing methane, ethane, propane and n-butane in FAU zeolite at 300 K for a range of molecular loadings theta, approaching saturation limits. The n-dimensional matrix of Maxwell-Stefan diffusivities is determined along with the self-diffusivities.

Electric properties, Alkanes, Maxwell equations

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On the sticking probability of aromatic molecules on zeolites, Comment on "sticking probability on zeolites"

Article Abstract:

Zeolites and crystalline microporous solids are critical materials for selective sorption and catalysis, as the similar size of the pores and the reacting/sorbing molecules allows controlling the acess to the pores. Sticking probability on zeolites and experiments conducted on them by various scientists are analyzed.

Catalysis, Aromatic compounds, Structure, Chemical properties

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