Single-ion solvation: experimental and theoretical approaches to elusive thermodynamic quantities
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Cambridge
RSC Publ.
2011
|
| Schriftenreihe: | RSC theoretical and computational chemistry series; 3
3 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Includes bibliographical references (p. 557-640) and indexes Introduction -- Fundamental experimental problems -- Fundamental theoretical problems -- Concepts and definitions -- Experimental determination -- Theoretical determination -- Conclusion |
| Beschreibung: | XXVI, 664 S. Ill., graph. Darst. 25 cm |
| ISBN: | 9781847551870 |
Internformat
MARC
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|---|---|---|---|
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| 020 | |a 9781847551870 |9 978-1-84755-187-0 | ||
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| 100 | 1 | |a Hünenberger, Philippe Henry |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Single-ion solvation |b experimental and theoretical approaches to elusive thermodynamic quantities |c Philippe Hünenberger and Maria Reif |
| 264 | 1 | |a Cambridge |b RSC Publ. |c 2011 | |
| 300 | |a XXVI, 664 S. |b Ill., graph. Darst. |c 25 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a RSC theoretical and computational chemistry series; 3 | |
| 500 | |a Includes bibliographical references (p. 557-640) and indexes | ||
| 500 | |a Introduction -- Fundamental experimental problems -- Fundamental theoretical problems -- Concepts and definitions -- Experimental determination -- Theoretical determination -- Conclusion | ||
| 650 | 4 | |a Solvation | |
| 650 | 4 | |a Thermodynamics | |
| 650 | 4 | |a Ions | |
| 700 | 1 | |a Reif, Maria |e Sonstige |4 oth | |
| 830 | 0 | |a RSC theoretical and computational chemistry series; 3 |v 3 |w (DE-604)BV035859618 |9 3 | |
| 856 | 4 | 2 | |m HBZ Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025877495&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-025877495 | ||
Datensatz im Suchindex
| _version_ | 1804150182751764480 |
|---|---|
| adam_text | Titel: Single-ion solvation
Autor: Hünenberger, Philippe Henry
Jahr: 2011
Contents
Table of symbols xvi
1 Introduction 1
2 Fundamental experimental problems 8
2.1 Electroneutrality.......................... 8
2.2 Surface polarization ........................ 18
2.3 Fundamental experimental problems: summary......... 34
3 Fundamental theoretical problems 39
3.1 Types of theoretical modeis.................... 40
3.2 Continuum-electrostatics calculations............... 45
3.3 Classical atomistic simulations .................. 61
3.3.1 Basic methodology..................... 62
3.3.2 Parameters......................... 80
3.3.3 Calculation of ionic solvation free energies........ 102
3.3.4 Calculation of intrinsic bulk electric potentials..... 117
3.3.5 Calculation of air-liquid interfacial potentials...... 120
3.3.6 Fundamental problems................... 126
3.4 Quantum-mechanical computations................ 134
3.5 Fundamental theoretical problems: summary.......... 138
4 Concepts and definitions 143
4.1 Notations..............................143
4.2 Thennodynamics..........................144
4.2.1 Thermodynamic variables.................145
4.2.2 Molar and partial molar variables.............156
4.2.3 Ideal behaviors.......................160
4.2.4 Standard states (this book)................163
4.2.5 Solute standard-state variants...............171
4.2.6 Activity...........................177
4.2.7 Reaction parameters....................180
4.2.8 Phase-transition reactions.................185
4.2.9 Heat-up reactions......................187
xiii
Contents
4.2.10 Formation reactions....................188
4.2.11 Temperature-scaled heat capacity Integration (TCI) . . 190
4.2.12 Spectroscopy-based Statistical mechanics (SBS).....190
4.2.13 Gas-phase electron and proton parameters........194
4.2.14 Thermodynamic reactions relevant to ionic solvation . . 196
4.2.15 Thermodynamic cycles relevant to ionic solvation .... 199
4.2.16 Standard-state corrections to the solvation process . . . 202
4.2.17 Standard states (alternative Conventions) ........204
4.2.18 Determination of thermodynamic parameters......211
4.3 Interfacial effects..........................214
4.3.1 Free and bound interfacial charge distributions.....215
4.3.2 Galvani, Volta and surface potentials...........232
4.3.3 Characteristic situations..................251
4.3.4 Chemical potentials ....................257
4.3.5 Standard and spectroscopic work functions.......261
4.3.6 Absolute electrode potentials...............264
4.3.7 Connection to single-ion solvation properties......270
4.3.8 External versus internal potentials............275
4.4 Electrochemistry..........................289
4.4.1 Notations..........................290
4.4.2 Potential difference measurement.............291
4.4.3 Galvanic cell measurements................294
4.4.4 Voltaic cell measurements.................301
4.4.5 Electrocapillary and related measurements .......307
4.5 Single-ion properties........................311
4.5.1 Conventional values....................311
4.5.2 Real values.........................317
4.5.3 Intrinsic values.......................319
4.5.4 Conversion formulae....................321
Experimental determination 325
5.1 Molar thermodynamic parameters of the elements .......326
5.2 Structural and molar thermodynamic parameters of the salts . 328
5.3 Gas-phase equilibrium ion-pair distances.............331
5.4 Effective ionic radii.........................332
5.5 Relative electrode (redox) potentials...............346
5.6 Thermodynamic parameters of salt formation..........350
5.7 Thermodynamic parameters of dissolved salt formation .... 353
5.8 Thermodynamic parameters of salt dissolution .........361
5-9 Thermodynamic parameters of atomization...........364
5.10 Thermodynamic parameters of ionization............366
5.11 Thermodynamic parameters of reticulation...........373
5.12 Thermodynamic parameters of salt solvation ..........378
5.13 Metal work functions........................395
5.14 Real absolute potential of the hydrogen electrode........398
Table of Symbols
5.15 Real single-ion solvation parameters...............407
5.16 Conventional single-ion solvation parameters ..........412
5.17 Air-liquid interfacial potential of the pure solvent........425
5.18 Intrinsic proton solvation parameters...............441
5.19 Recommended data.........................471
5.20 Suggested intrinsic single-ion solvation parameters.......477
5.21 The solvated electron........................485
6 Theoretical determination 488
6.1 Continuum-electrostatics calculations............... 489
6.1.1 Correction terms...................... 489
6.1.2 Semi-atomistic approaches................. 497
6.2 Classical atomistic simulations .................. 498
6.2.1 Correction terms...................... 499
6.2.2 Consistent calibration of ion-solvent interactions . . . .518
6.2.3 The atomistic-consistency assumption.......... 523
6.2.4 Improved force-field description.............. 526
6.3 Quantum-mechanical computations................ 533
6.3.1 Quasi-chemical theory................... 533
6.3.2 Hybrid quantum-classical simulations .......... 535
6.3.3 Car-Parrinello molecular dynamics simulations..... 537
6.3.4 Calculation of the air-liquid interfacial potential .... 540
6.3.5 Calculation of deprotonation and redox parameters . . . 541
7 Conclusion 545
References 557
Table index 641
Figure index 644
Keyword index 646
|
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| id | DE-604.BV040897964 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:34:52Z |
| institution | BVB |
| isbn | 9781847551870 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-025877495 |
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| owner_facet | DE-19 DE-BY-UBM DE-20 DE-29T |
| physical | XXVI, 664 S. Ill., graph. Darst. 25 cm |
| publishDate | 2011 |
| publishDateSearch | 2011 |
| publishDateSort | 2011 |
| publisher | RSC Publ. |
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| series | RSC theoretical and computational chemistry series; 3 |
| series2 | RSC theoretical and computational chemistry series; 3 |
| spelling | Hünenberger, Philippe Henry Verfasser aut Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities Philippe Hünenberger and Maria Reif Cambridge RSC Publ. 2011 XXVI, 664 S. Ill., graph. Darst. 25 cm txt rdacontent n rdamedia nc rdacarrier RSC theoretical and computational chemistry series; 3 Includes bibliographical references (p. 557-640) and indexes Introduction -- Fundamental experimental problems -- Fundamental theoretical problems -- Concepts and definitions -- Experimental determination -- Theoretical determination -- Conclusion Solvation Thermodynamics Ions Reif, Maria Sonstige oth RSC theoretical and computational chemistry series; 3 3 (DE-604)BV035859618 3 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025877495&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Hünenberger, Philippe Henry Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities RSC theoretical and computational chemistry series; 3 Solvation Thermodynamics Ions |
| title | Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities |
| title_auth | Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities |
| title_exact_search | Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities |
| title_full | Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities Philippe Hünenberger and Maria Reif |
| title_fullStr | Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities Philippe Hünenberger and Maria Reif |
| title_full_unstemmed | Single-ion solvation experimental and theoretical approaches to elusive thermodynamic quantities Philippe Hünenberger and Maria Reif |
| title_short | Single-ion solvation |
| title_sort | single ion solvation experimental and theoretical approaches to elusive thermodynamic quantities |
| title_sub | experimental and theoretical approaches to elusive thermodynamic quantities |
| topic | Solvation Thermodynamics Ions |
| topic_facet | Solvation Thermodynamics Ions |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025877495&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV035859618 |
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