Theory of ionic hydration: insights from molecular dynamics simulations and experiment
Article Abstract:
Research is presented identifying the effective Born radius R(sub eff) as the mean of R(sub ion) and R(sub gmax). Establishment of an empirical relationship between R(sub gmax)and R(sub ion) using new solvation free energy formula to derive unknown R(sub gmax) for a number of ions whose free energy data are available is described, together with new expressions for the solvation entropies and enthalpies.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes
Article Abstract:
A combination of classical and first principles molecular dynamics simulations of hydrophobic hydration structure is presented. Results show that water molecules surrounding two small hydrophobic solutes are oriented in a similar fashion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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