Melting in large sodium clusters: an orbital-free molecular dynamics study

Article Abstract:

Orbital-free, density, constant energy molecular dynamics simulations are employed for studying the melting-like transition in sodium clusters Na(sub N), where N = 55, 92,142. Results on homogeneous melting of Na(sub 142) and Na(sub 92) are in agreement with experimental determinations of melting temperatures and latent heats but for Na(sub 55) discrepancies exist in the calculated and experimentally observed enhancement of the melting temperature.

Simulation methods, Simulation

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Competing thermal activation mechanisms in the meltinglike transition of Na(sub N) (N=135-147) clusters

Article Abstract:

The meltinglike transition in unsupported icosahedral Na(sub N) clusters, with N=135-147, is studied by isokinetic molecular dynamics simulations based on an orbital-free version functional theory. The precise location of the maximum in T(sub m) is explained din terms of two different thermally activated structural instability mechanisms that trigger the meltinglike transition in different size ranges.

Usage, Electric properties, Density functionals, Density functional theory

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Structural properties of ionic detergent aggregates: a large-scale molecular dynamics study of sodium dodecyl sulfate

Article Abstract:

Molecular dynamics simulations with explicit solvent are used for studying the properties of sodium dodecyl sulfate (SDS) aggregates. The dependence of aggregation kinetics on surfactant concentration and the molecular level structural changes involved in the transition are examined.

Surface active agents, Surface Active Agent Manufacturing, Micelles, Crystallization, Atomic properties

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