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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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