TY - JOUR
T1 - Solvation structure and energetics of single ions at the aqueous liquid-vapor interface
AU - Bauer, Brad A.
AU - Ou, Shuching
AU - Patel, Sandeep
N1 - Funding Information:
The authors acknowledge support from the National Institutes of Health at the University of Delaware, Department of Chemistry and Biochemistry (COBRE: 5P20RR017716-07). B.A.B. acknowledges additional support from a Graduate Fellows Award at the University of Delaware.
PY - 2012/2/27
Y1 - 2012/2/27
N2 - Potentials of mean force for single, nonpolarizable monovalent halide anions and alkali cations are computed for transversing the water-air interface (modeling using polarizable TIP4P-FQ and TIP4P-QDP). Iodide and bromide in TIP4P-FQ show interfacial stability, whereas chloride, bromide, and iodide show interfacial stability in TIP4P-QDP. A monotonic decrease in coordination number and an increasingly anisotropic distribution of solvating water molecules is shown to accompany movement of the ions towards vapor conditions; these effects are most noticeable with increases in ion size/decreases in magnitude of hydration free energy.
AB - Potentials of mean force for single, nonpolarizable monovalent halide anions and alkali cations are computed for transversing the water-air interface (modeling using polarizable TIP4P-FQ and TIP4P-QDP). Iodide and bromide in TIP4P-FQ show interfacial stability, whereas chloride, bromide, and iodide show interfacial stability in TIP4P-QDP. A monotonic decrease in coordination number and an increasingly anisotropic distribution of solvating water molecules is shown to accompany movement of the ions towards vapor conditions; these effects are most noticeable with increases in ion size/decreases in magnitude of hydration free energy.
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U2 - 10.1016/j.cplett.2011.12.061
DO - 10.1016/j.cplett.2011.12.061
M3 - Article
AN - SCOPUS:84857234799
SN - 0009-2614
VL - 527
SP - 22
EP - 26
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -