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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Protonic defects in hydrogen bonded liquids: structure and dynamics in ammonia and comparison with water. Iso-g(super (2)) processes in equilibrium statistical mechanics
- Abstracts: Protonic defects in hydrogen bonded liquids: structure and dynamics in ammonia and comparison with water. part 2
- Abstracts: Spectroelectrochemical investigation of surface states in nanostructured TiO(sub 2) electrodes. Time-resolved optical spectroscopy of heterosupramolecular assemblies based on nanostructured TiO(sub 2) films modified by chemisorption of covalently linked ruthenium and viologen complex components
- Abstracts: Solute rotation and solvation dynamics in a room-temperature ionic liquid. Local density augmentation in supercritical solvents: electronic shifts of anthracene derivatives
- Abstracts: Theoretical investigation of small Alkali cation-molecule clusters: A model potential approach. An ab initio study of the structures and relative stabilities of doubly charged [(NaCl)(sub m)(Na)2](super 2+) cluster ions