Single-ion solvation : experimental and theoretical approaches to elusive thermodynamic quantities / Philippe Hunenberger and Maria Reif.

Format:

Book

Author/Creator:

Hunenberger, Philippe.

Contributor:

Reif, Maria.

Series:

RSC theoretical and computational chemistry series ; Number 3.

RSC theoretical and computational chemistry series, 2041-3181 ; 3

Language:

English

Subjects (All):

Solvation.

Physical Description:

1 online resource (685 p.)

Place of Publication:

Cambridge [England] : RSC Pub., 2011.

Summary:

A clear understanding of the concepts, definitions and difficulties underlying the problem of determining single-ion solvation free energies via experiment or theory.

Contents:

Title page; Copyright; Preface; Contents; Table of symbols; 1 Introduction; 2 Fundamental experimental problems; 2.1 Electroneutrality; 2.2 Surface polarization; 2.3 Fundamental experimental problems: summary; 3 Fundamental theoretical problems; 3.1 Types of theoretical models; 3.2 Continuum-electrostatics calculations; 3.3 Classical atomistic simulations; 3.3.1 Basic methodology; 3.3.2 Parameters; 3.3.3 Calculation of ionic solvation free energies; 3.3.4 Calculation of intrinsic bulk electric potentials; 3.3.5 Calculation of air-liquid interfacial potentials; 3.3.6 Fundamental problems

3.4 Quantum-mechanical computations3.5 Fundamental theoretical problems: summary; 4 Concepts and definitions; 4.1 Notations; 4.2 Thermodynamics; 4.2.1 Thermodynamic variables; 4.2.2 Molar and partial molar variables; 4.2.3 Ideal behaviors; 4.2.4 Standard states (this book); 4.2.5 Solute standard-state variants; 4.2.6 Activity; 4.2.7 Reaction parameters; 4.2.8 Phase-transition reactions; 4.2.9 Heat-up reactions; 4.2.10 Formation reactions; 4.2.11 Temperature-scaled heat capacity integration (TCI); 4.2.12 Spectroscopy-based statistical mechanics (SBS)

4.2.13 Gas-phase electron and proton parameters4.2.14 Thermodynamic reactions relevant to ionic solvation; 4.2.15 Thermodynamic cycles relevant to ionic solvation; 4.2.16 Standard-state corrections to the solvation process; 4.2.17 Standard states (alternative conventions); 4.2.18 Determination of thermodynamic parameters; 4.3 Interfacial effects; 4.3.1 Free and bound interfacial charge distributions; 4.3.2 Galvani, Volta and surface potentials; 4.3.3 Characteristic situations; 4.3.4 Chemical potentials; 4.3.5 Standard and spectroscopic work functions; 4.3.6 Absolute electrode potentials

4.3.7 Connection to single-ion solvation properties4.3.8 External versus internal potentials; 4.4 Electrochemistry; 4.4.1 Notations; 4.4.2 Potential difference measurement.; 4.4.3 Galvanic cell measurements; 4.4.4 Voltaic cell measurements; 4.4.5 Electrocapillary and related measurements; 4.5 Single-ion properties; 4.5.1 Conventional values; 4.5.2 Real values; 4.5.3 Intrinsic values; 4.5.4 Conversion formulae; 5 Experimental determination; 5.1 Molar thermodynamic parameters of the elements; 5.2 Structural and molar thermodynamic parameters of the salts

5.3 Gas-phase equilibrium ion-pair distances5.4 Effective ionic radii; 5.5 Relative electrode (redox) potentials; 5.6 Thermodynamic parameters of salt formation; 5.7 Thermodynamic parameters of dissolved salt formation; 5.8 Thermodynamic parameters of salt dissolution; 5.9 Thermodynamic parameters of atomization; 5.10 Thermodynamic parameters of ionization; 5.11 Thermodynamic parameters of reticulation; 5.12 Thermodynamic parameters of salt solvation; 5.13 Metal work functions; 5.14 Real absolute potential of the hydrogen electrode; 5.15 Real single-ion solvation parameters

5.16 Conventional single-ion solvation parameters

Notes:

Description based upon print version of record.

Description based on online resource; title from PDF title page (ebrary, viewed December 10, 2015).

Includes bibliographical references and indexes.

ISBN:

1-84973-222-1

1-78262-496-1