Short-range order in liquid aluminum chloride: Ab initio molecular dynamics simulations and quantum-chemical calculations

Article Abstract:

Ab initio molecular dynamics simulations based on density-functional theory and quantum-chemistry calculations are used on molecular clusters to examine the structure of liquid Al[Cl.sub.3]. Simulations which begin with monomers, either random or ordered, have appeared to be able to produce proper ratios of ring-trimer to dimer-plus-tail molecular structures without the need to achieve long-time scale chemical equilibrium.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aluminum Chloride, Atomic properties, Report

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Characterization of water clusters in organic molecular hosts from density functional theory calculations

Article Abstract:

A density functional study of (H2O)(sub 6) and (H2O)(sub 8) clusters enclosed in organic hosts is undertaken. The calculations confirm the presence of (H2O)(sub 8) clusters with C(sub i) symmetry in the (H2O)(sub 8)/host crystal and verify the existence of one-dimensional chains of fused water hexamers within channels of the (H2O)(sub 6)/host crystal.

Water analysis

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AlTiNi ternary alloy clusters: molecular dynamics simulations and density functional theory calculations

Article Abstract:

The study is focused on the structural and electronic properties of Al(sub k)Ti(sub l)Ni(sub m) clusters by carrying out molecular dynamics (MD) simulations and density functional theory (DFT) calculations. Studies on the larger clusters emphasis on how the shape memory mechanism works at the atomic level.

Potential energy

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