Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 4, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3615718
Keywords
fluctuations; liquid mixtures; organic compounds; solutions; water
Funding
- National Institute of General Medical Sciences [R01GM079277]
- NSF
- KSU NSF [NSF DGE-0841414]
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An extension of the traditional Kirkwood-Buff (KB) theory of solutions is outlined which provides additional fluctuating quantities that can be used to characterize and probe the behavior of solution mixtures. Particle-energy and energy-energy fluctuations for local regions of any multicomponent solution are expressed in terms of experimentally obtainable quantities, thereby supplementing the usual particle-particle fluctuations provided by the established KB inversion approach. The expressions are then used to analyze experimental data for pure water over a range of temperatures and pressures, a variety of pure liquids, and three binary solution mixtures - methanol and water, benzene and methanol, and aqueous sodium chloride. In addition to providing information on local properties of solutions it is argued that the particle-energy and energy-energy fluctuations can also be used to test and refine solute and solvent force fields for use in computer simulation studies. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3615718]
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