Toward a quantitative theory of Hofmeister phenomena: From quantum effects to thermodynamics

被引：55

作者：

Pollard, Travis P. ^{[1
]}

Beck, Thomas L. ^{[1
]}

机构：

[1] Univ Cincinnati, Dept Chem, Cincinnati, OH 45221 USA

来源：

CURRENT OPINION IN COLLOID & INTERFACE SCIENCE | 2016年 / 23卷

基金：

美国国家科学基金会;

关键词：

Hofmeister; Theory and simulation; Quantum chemistry; Statistical mechanics; Ion hydration; Interfacial chemistry; CONTINUUM SOLVENT MODEL; ION SOLVATION THERMODYNAMICS; HYDRATION FREE-ENERGIES; QUASI-CHEMICAL THEORY; MOLECULAR-DYNAMICS; CHARGE-TRANSFER; ELECTROPHORETIC MOBILITY; PROTON HYDRATION; CLUSTER-ION; WATER;

D O I：

10.1016/j.cocis.2016.06.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Several recent developments have enhanced our understanding of specific ion hydration. These advances have included the Law of Matching Water Affinities and the realization that many-body dispersion forces and polarization can play important roles in ion specificity. Efforts have been made to partition the relevant ion free energies into their physically contributing parts in order to gain further insights into the driving forces. Yet a quantitative theory of ion specificity that links the necessary molecular-level treatment of the inner hydration shell with the many-body response of Lifshitz theory at longer range is still lacking. This review summarizes some steps toward quantitative models of specific ion hydration and discusses a possible path looking forward. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：110 / 118

页数：9

共 98 条

[1] Water in the Hydration Shell of Halide Ions Has Significantly Reduced Fermi Resonance and Moderately Enhanced Raman Cross Section in the OH Stretch Regions [J].

Ahmed, Mohammed ;

Singh, Ajay K. ;

Mondal, Jahur A. ;

Sarkar, Sisir K. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (33) :9728-9733

[2] Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate [J].

Arslanargin, Ayse ;

Powers, August ;

Beck, Thomas L. ;

Rick, Steven W. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 120 (08) :1497-1508

[3] Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface [J].

Arslanargin, Ayse ;

Beck, Thomas L. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (10)

[4]

Ashbaugh HS, 2008, J CHEM PHYS, V129

[5] Ab initio molecular dynamics and quasichemical study of H+(aq) [J].

Asthagiri, D ;

Pratt, LR ;

Kress, JD .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (19) :6704-6708

[6] Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals [J].

Asthagiri, D ;

Pratt, LR ;

Paulaitis, ME ;

Rempe, SB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (04) :1285-1289

[7] Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory [J].

Asthagiri, D ;

Pratt, LR ;

Ashbaugh, HS .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (05) :2702-2708

[8] Ion selectivity from local configurations of ligands in solutions and ion channels [J].

Asthagiri, D. ;

Dixit, P. D. ;

Merchant, S. ;

Paulaitis, M. E. ;

Pratt, L. R. ;

Rempe, S. B. ;

Varma, S. .

CHEMICAL PHYSICS LETTERS, 2010, 485 (1-3) :1-7

[9]

Bader FW., 1994, Atoms in Molecules: A Quantum Theory

[10] Is Iodate a Strongly Hydrated Cation? [J].

Baer, Marcel D. ;

Van-Thai Pham ;

Fulton, John L. ;

Schenter, Gregory K. ;

Balasubramanian, Mahalingam ;

Mundy, Christopher J. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2011, 2 (20) :2650-2654

← 1 2 3 4 5 6 7 8 9 10 →