Year: 2011
Type: article
Abstract: 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3615718
Authors: Elizabeth A. Ploetz, Paul E. Smith
Institution: Kansas State University
Language: English
Subfield: Fluid Flow and Transfer Processes
Field: Chemical Engineering
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W1993868064