Preferential solvation in urea solutions at different concentrations: Properties from simulation studies
Article Abstract:
Molecular dynamics simulations of urea solutions are performed at different concentrations with two urea models to examine the structures responsible for the thermodynamic solution properties. It is seen that hydrogen-bonding properties are nearly constant at all concentrations between infinite dilution and solubility limit.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions
Article Abstract:
Kirkwood-Buff derived force field (KBFF) for the simulation of methanol and aqueous methanol mixtures is presented. Small deviations are observed at higher mole fractions that are possibly related to deviations in the enthalpy of mixing and partial molar enthalpies of methanol and water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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