Abstracts » Chemicals, plastics and rubber industries

Computational investigation of order, structure, and dynamics in modified water models

Article Abstract:

The effects of varying the relative weights of the Lennard-Jones and Coulombic contributions to the energy of the SPC/E model on its water like structural, dynamic, and thermodynamic anomalies are investigated. The results suggest that for a liquid to show negative thermal expansion and anomalous density dependence in its transport properties, it must have a local structure that differs from and is inconsistent with simple Lennard-Jones type spherical symmetry.

Thermodynamics

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Density of salt solutions: effect of ions on the apparent density of water

Article Abstract:

The apparent density of water in aqueous solutions is examined by assuming that the volume occupied by the ions, in the absence of contact ion pairs, can be approximated reliably by spheres with appropriate ionic radii. The analysis anticipated that at low temperatures sodium chloride solutions should show a maximum in the apparent density of water as a function of concentration.

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Molecular simulation analysis and X-ray absorption measurement of [Ca.sup.2}, [K.sup.} and [Cl.sup.-] ions in solution

Article Abstract:

The molecular simulation analysis and experimental X-ray absorption fine structure (EXAFS) measurement of solvated ions in solution are presented. The Debye-Waller factors are determined for [Ca.sup.2}, [K.sup.} and [Cl.sup.-] in water by combining the harmonic analysis of data obtained from electronic structure calculations on finite ion-water clusters.

Analysis, Solvation, Atomic properties

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