TY - JOUR
T1 - Integral equation approaches to structure and thermodynamics of aqueous salt solutions
AU - Perkyns, John
AU - Montgomery Pettitt, B.
N1 - Funding Information:
The authors thank the Robert A. Welch Foundation, the NIH, the NSF and the Texas Coordi-
Funding Information:
nating Board for partial support of this work. The NSF is thanked for local computational support. BMP acknowledges the Alfred P. Sloan foundation for support.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1994/8
Y1 - 1994/8
N2 - Results for free energy, entropy, enthalpy and internal energy of salvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric salvation terms which together always contribute significantly to the free energy of hydration of ions.
AB - Results for free energy, entropy, enthalpy and internal energy of salvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric salvation terms which together always contribute significantly to the free energy of hydration of ions.
KW - Aqueous salt solutions
KW - DRISM theory
KW - Thermodynamics
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U2 - 10.1016/0301-4622(94)00056-5
DO - 10.1016/0301-4622(94)00056-5
M3 - Review article
C2 - 7919031
AN - SCOPUS:0027980364
SN - 0301-4622
VL - 51
SP - 129
EP - 146
JO - Biophysical Chemistry
JF - Biophysical Chemistry
IS - 2-3
ER -