Perturbation theories for the thermodynamic properties of fluids and solids:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Boca Raton [u.a.]
CRC Press
2013
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | 386 S. graph. Darst. |
| ISBN: | 9781439807750 1439807752 |
Internformat
MARC
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| 003 | DE-604 | ||
| 005 | 20130523 | ||
| 007 | t | ||
| 008 | 120621s2013 d||| |||| 00||| eng d | ||
| 020 | |a 9781439807750 |c (hbk.) £76.99 |9 978-1-4398-0775-0 | ||
| 020 | |a 1439807752 |c (hbk.) £76.99 |9 1-439-80775-2 | ||
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| 100 | 1 | |a Solana, J. R. |e Verfasser |0 (DE-588)1033246204 |4 aut | |
| 245 | 1 | 0 | |a Perturbation theories for the thermodynamic properties of fluids and solids |c J.R. Solana |
| 264 | 1 | |a Boca Raton [u.a.] |b CRC Press |c 2013 | |
| 300 | |a 386 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 4 | |a Mathematik | |
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| 650 | 0 | 7 | |a Thermodynamische Eigenschaft |0 (DE-588)4126056-9 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Thermodynamik |0 (DE-588)4059827-5 |2 gnd |9 rswk-swf |
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| 650 | 0 | 7 | |a Fluid |0 (DE-588)4017690-3 |2 gnd |9 rswk-swf |
| 653 | |a Heat / Transmission / Mathematics | ||
| 653 | |a Thermodynamics / Mathematics | ||
| 653 | |a Fluids / Thermal properties | ||
| 653 | |a Solids / Thermal properties | ||
| 653 | |a Perturbation (Mathematics) | ||
| 689 | 0 | 0 | |a Thermodynamik |0 (DE-588)4059827-5 |D s |
| 689 | 0 | 1 | |a Thermodynamische Eigenschaft |0 (DE-588)4126056-9 |D s |
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| 999 | |a oai:aleph.bib-bvb.de:BVB01-025123621 | ||
Datensatz im Suchindex
| _version_ | 1804149271832821760 |
|---|---|
| adam_text | Contents
Preface
.................................................................................xi
Author
.................................................................................xiii
Notation
................................................................................xv
Chapter
1
Introduction
.............................................................. 1
1.1
Aggregation States of Matter
..................................... 1
1.2
Nature of the Intermolecular Forces
..............................2
1.3
Simple Potential Models
..........................................5
References
...............................................................10
Chapter
2
Some Basics on Statistical Mechanics
.................................13
2.1
Virial Theorem and the Equation of State
.......................13
2.2
Distribution Functions
...........................................15
2.3
Thermodynamic Properties in Terms of the Radial
Distribution Function
............................................22
2.4
Static Structure Factor
...........................................26
References
...............................................................28
Chapter
3
Overview of Computer Simulation Methods
..........................31
3.1
Computer Simulations
...........................................31
3.2
Monte Carlo Method
.............................................32
3.2.1
Monte Carlo Method in the Canonical Ensemble
......32
3.2.2
Monte Carlo Method in the Isothermal-Isobaric
Ensemble
.................................................33
3.2.3
Monte Carlo Method in the Grand
Canonical Ensemble
.....................................35
3.2.4
Configurational-Bias Monte Carlo
......................35
3.3
Molecular Dynamics Method
....................................36
3.3.1
Algorithms for Solving the Equations of Motion
......37
3.3.2
Molecular Dynamics Method in the Canonical
Ensemble
.................................................40
3.3.3
Molecular Dynamics Method in the
Isothermal-Isobaric Ensemble
..........................42
3.3.4
Molecular Dynamics Method in the Grand
Canonical Ensemble
.....................................44
3.4
Some Technical Details
..........................................46
3.4.1
Number of Particles
.....................................46
3.4.2
Periodic Boundary Conditions
..........................46
3.4.3
Minimum Image Convention
............................46
v
vi
Contents
3.4.4
Cutoff Distance of a Continuous Potential
.............46
3.4.5
Setting the Initial State
..................................47
3.4.6
Equilibration
.............................................48
3.4.7
Setting the Length of the Steps
.........................48
3.4.8
Saving Computational Time
............................49
3.4.9
Dealing with Long-Range Interactions
.................49
3.5
Thermodynamic and Structural Properties from
Computer Simulation
............................................50
3.6
Computer Simulation of Phase Equilibria
......................57
3.6.1
Temperature- and Density-Scaling Monte Carlo
.......57
3.6.2
NPT and NVT Plus Test Particle
Insertion Methods
........................................58
3.6.3
Gibbs Ensemble Simulation
.............................59
3.6.4
Gibbs-Duhem Integration
...............................59
3.6.5
HistogTam-Reweighting Grand Canonical Monte
Carlo Simulation
.........................................60
3.6.6
Pseudoensembles,
Expanded Ensembles,
and More
.................................................64
References
...............................................................66
Chapter
4
Integral Equation Theories
.............................................73
4.1
Ornstein-Zemike Equation
......................................73
4.2
Closure Conditions
...............................................74
4.2.1
Simple Closures
.........................................75
4.2.2
Thermodynamically Self-Consistent Integral
Equation Theories
.......................................77
4.2.3
Molecular Fluids
.........................................79
4.2.4
Algorithms for Numerical Solution of Integral
Equation Theories
.......................................80
4.3
Universality of the Bridge Function
.............................81
4.4
Integral Equation Perturbation Theories
........................84
4.4.1
Corrected Integral Equation Theories
..................84
4.4.2
Optimized Random Phase Approximation
.............84
4.4.3
Reference Integral Equation Theories
..................86
4.4.4
Perturbative Solutions of the
Perçus-
Yevick
and Mean Spherical Approximations
...................88
4.5
Some Results from Integral Equation Theories for
Selected Potential Models
.......................................88
4.5.1
Square-Well Fluids
......................................89
4.5.2
Hard-Core Yukawa Fluids
..............................90
4.5.3
Soft-Sphere Fluids
.......................................91
4.5.4
Lennard-Jones Fluid
....................................92
4.5.5
Nonspherical Potentials
.................................96
References
...............................................................98
Contents
vu
Chapter
5
Radial Distribution Function and Equation of State of the
Hard-Sphere Fluid and Solid
......................................... 107
5.1
Fluid and Solid Phases in the Hard-Sphere System
.......... 107
5.2
Scaled Particle Theory
......................................... 108
5.3
Solution of the
Perçus-
Yevick Equation
...................... 110
5.4
Rational Function Approximation
............................. 116
5.5
First-Order Mean Spherical Approximation
.................. 121
5.6
Equation of State and Radial Distribution Function
of the Hard-Sphere Solid
....................................... 123
References
............................................................. 129
Chapter
6
Free Energy Perturbation Theories for Simple Fluids
and Solids
............................................................. 133
6.1
Series Expansion of the Free Energy
.......................... 133
6.2
Calculation of the Perturbation Terms by Computer
Simulation
...................................................... 137
6.3
Perturbation Theories for Hard-Core Potentials
.............. 139
6.3.1
First-Order Perturbation Theory
...................... 139
6.3.2
van
der Waals
and Related Approximations
......... 141
6.3.2.1
van
der Waals
Equation
..................... 141
6.3.2.2
Haar-Shenker-Kohler
Approximation
.............................. 142
6.3.2.3
Generalized van
der Waals
Theory
......... 142
6.3.3
Barker-Henderson Second-Order Perturbation
Theory
.................................................. 144
6.3.3.1
Barker-Henderson Macroscopic
and Local Approximations
................. 144
6.3.4
More Advanced Approximation for the
Second-Order Term
.................................... 144
6.3.5
Higher-Order Perturbation Theory
.................... 146
6.4
Perturbation Theories for Soft-Core Potentials
............... 146
6.4.1
Barker-Henderson Perturbation Theory for
Soft-Core Potentials
................................... 147
6.4.2
Weeks-Chandler-Andersen
Perturbation Theory
................................... 148
6.4.3
Song-Mason Approximation
......................... 150
6.4.4
Variational Perturbation Theory
...................... 152
6.5
Mode Expansion
............................................... 152
6.6
Hierarchical Reference Theory
................................ 156
6.7
Using Non-Hard-Sphere Reference System
.................. 158
6.8
Results for Some Potential Models
............................ 160
6.8.1
Square-Well Fluids
.................................... 160
6.8.2
Hard-Core Yukawa Fluids
............................ 162
viii Contents
6.8.3
Crystalline Solids with the Sutherland
Potential
................................................ 163
6.8.4
Soft-Sphere Fluids
..................................... 165
6.8.5
Lennard-Jones Fluid
.................................. 168
References
............................................................. 170
Chapter
7
Perturbation Theories for Simple Fluid Mixtures
................... 177
7.1
Real and Ideal Mixtures
........................................ 177
7.2
Conformai
Mixtures
............................................ 178
7.3
η
-Fluid
Models for
Conformai
Mixtures
...................... 181
7.3.1
Random Mixture Model
............................... 182
7.3.2
van
der Waals
One-Fluid Model
...................... 183
7.3.3
Hard-Sphere Expansion
............................... 184
7.3.4
van
der Waals
Two-Fluid Model
...................... 184
7.3.5
Three-Fluid Models
.................................... 185
7.4
Extension to Mixtures of Perturbation Theories
for Monocomponent Systems
.................................. 186
7.4.1
Extension to Mixtures of Integral Equation
and Integral Equation Perturbation Theories
......... 186
7.4.2
Extension to Mixtures of Free Energy Perturbation
Theories
................................................ 187
7.5
Mixtures of Additive Hard Spheres
........................... 189
7.5.1
Scaled Particle Theory for Additive Hard-Sphere
Fluid Mixtures
......................................... 190
7.5.2
Perçus-
Yevick Theory for Additive Hard-Sphere
Fluid Mixtures
......................................... 192
7.5.3
Some Improved Approximations
..................... 194
7.6
Mixtures of
Nonadditive
Hard Spheres
....................... 196
7.6.1
Scaled-Particle Theory for
Nonadditive
Hard-Sphere Mixtures
................................. 198
7.6.2
Integral Equation Theories for
Nonadditive
Hard-Sphere Mixtures
.................................200
7.6.3
Perturbation Theories for
Nonadditive
Hard-Sphere Mixtures
................................. 201
7.7
Other Simple Mixtures
......................................... 206
References
.............................................................209
Chapter
8
Perturbation Theories for Molecular Fluids
......................... 215
8.1
Extension of the Free Energy Perturbation Theory
to Fluids with
Anisotropie
Interactions
....................... 215
8.2
Scaled-Particle-Like Approaches for Hard-Body
Molecular Fluids
............................................... 216
8.2.1
Scaled Particle Theory for Hard Convex
Body Fluids
............................................ 216
Contents ix
8.3
Perçus-
Yevick Theory for Hard-Sphere Chain Fluids
........ 222
8.4
Generalized
Flory
Theories for Hard-Sphere
Chain Fluids
.................................................... 228
8.4.1
Flory
and Flory-Huggins Lattice Models for
Chain Molecular Fluids
............................... 228
8.4.2
Extension of the
Flory
and Flory-Huggins
Theories to Continuous Space
........................ 230
8.4.3
Generalized Flory-Dimer Theory
..................... 231
8.5
Wertheim s Perturbation Theory for Hard-Sphere
Chain Fluids
.................................................... 234
8.5.1
Wertheim s First-Order Perturbation Theory
......... 234
8.5.2
Wertheim s Second-Order Perturbation Theory
...... 239
8.5.3
Resummed Thermodynamic Perturbation
Theory
.................................................. 240
8.5.4
Correction to Account for Monodispersity
........... 241
8.5.5
Dimer Correction
...................................... 242
8.5.6
Sequential Polymerization
............................ 244
8.6
Extensions to Linear Fused Hard-Sphere Chains
............. 249
8.7
Perturbation Theories for Molecular Fluids with
Dispersive Forces
............................................... 255
8.7.1
Perturbed Hard-Chain Theory
......................... 255
8.7.2
Perturbed Hard-Sphere-Chain Theory
................ 257
8.7.3
Boublik-Alder-Chen-Kreglewski Equation
of State
................................................. 257
8.7.4
Chain-of-Rotators Equation of State
................. 258
8.7.5
Statistical Associating Fluid Theory
.................. 259
8.7.5.1
SAFT-D
..................................... 260
8.7.5.2
SAFT-VR
.................................... 261
8.7.5.3
PC-SAFT
.................................... 262
8.7.5.4
Soft-SAFT
................................... 262
8.7.5.5
GC-SAFT
................................... 263
8.8
Non-Isotropic Phases
........................................... 265
References
............................................................. 272
Chapter
9
Inhomogeneous Systems
............................................. 281
9.1
Fundamentals of the Density Functional Formalism
......... 281
9.2
Some Density Functional Approximations
................... 283
9.2.1
Perturbation Expansions
............................... 283
9.2.2
Weighted Density Approximation and Related
Theories
................................................ 286
9.2.3
Reference Functional Approach
...................... 290
9.3
Fundamental Measure Theory
................................. 291
9.4
Simple Fluids and Solids
....................................... 296
9.4.1
Local Density of the Solid
............................. 296
x
Contents
9.4.2
n-Particle
Direct
Correlation Functions of the
Homogeneous Fluid
...................................297
9.4.3
Freezing of Hard Spheres
............................. 299
9.4.4
Relative Stability of the sc, bcc, fee, and hep
Phases of Hard Spheres
................................ 303
9.4.5
Hard-Sphere Glass
..................................... 305
9.4.6
Hard-Sphere Mixtures
................................. 306
9.4.7
Systems with Soft and Attractive Potentials
.......... 308
9.4.7.1
Square-Well Potential
....................... 308
9.4.7.2
Hard-Core Yukawa Potential
...............310
9.4.7.3
Soft-Sphere Potential
....................... 311
9.4.7.4
Lennard-Jones Potential
.................... 312
9.5
Surfaces and Interfaces
......................................... 314
9.5.1
Density Profiles near a Hard Wall
.................... 314
9.5.2
Surface Melting
........................................ 322
9.5.3
Liquid-Vapor Interface
................................ 325
9.6
Inhomogeneous Systems with
Anisotropie
Interactions
...... 327
References
............................................................. 331
Chapter
10
Overview to Perturbation Theories for More
Complex Systems
................................................... 341
10.1
Fluids near the Critical Point
................................. 341
10.2
Liquid Metals, Molten Salts, and Electrolyte Solutions
.... 347
10.2.1
Liquid Metals
......................................... 347
10.2.2
Molten Salts and Electrolyte Solutions
.............. 352
10.3
Colloids and Colloid-Polymer Mixtures
..................... 353
10.3.1
Depletion Potentials
.................................. 353
10.3.2
Effective One-Component Approach
for a Hard-Sphere Colloidal Model
................. 360
10.3.3
Effective One-Component Approach in Simple
Colloid-Polymer Mixtures
........................... 362
10.3.4
Charge-Stabilized Colloidal Suspensions
........... 364
10.4
Aqueous Protein Solutions
................................... 366
References
........................................................... 372
Index
................................................................................. 379
|
| any_adam_object | 1 |
| author | Solana, J. R. |
| author_GND | (DE-588)1033246204 |
| author_facet | Solana, J. R. |
| author_role | aut |
| author_sort | Solana, J. R. |
| author_variant | j r s jr jrs |
| building | Verbundindex |
| bvnumber | BV040267990 |
| classification_rvk | UR 1500 |
| ctrlnum | (OCoLC)700278403 (DE-599)BSZ332145603 |
| discipline | Physik |
| format | Book |
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| id | DE-604.BV040267990 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:20:23Z |
| institution | BVB |
| isbn | 9781439807750 1439807752 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-025123621 |
| oclc_num | 700278403 |
| open_access_boolean | |
| owner | DE-703 DE-83 |
| owner_facet | DE-703 DE-83 |
| physical | 386 S. graph. Darst. |
| publishDate | 2013 |
| publishDateSearch | 2013 |
| publishDateSort | 2013 |
| publisher | CRC Press |
| record_format | marc |
| spelling | Solana, J. R. Verfasser (DE-588)1033246204 aut Perturbation theories for the thermodynamic properties of fluids and solids J.R. Solana Boca Raton [u.a.] CRC Press 2013 386 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Mathematik Festkörper (DE-588)4016918-2 gnd rswk-swf Thermodynamische Eigenschaft (DE-588)4126056-9 gnd rswk-swf Thermodynamik (DE-588)4059827-5 gnd rswk-swf Störung (DE-588)4133232-5 gnd rswk-swf Fluid (DE-588)4017690-3 gnd rswk-swf Heat / Transmission / Mathematics Thermodynamics / Mathematics Fluids / Thermal properties Solids / Thermal properties Perturbation (Mathematics) Thermodynamik (DE-588)4059827-5 s Thermodynamische Eigenschaft (DE-588)4126056-9 s Fluid (DE-588)4017690-3 s Festkörper (DE-588)4016918-2 s Störung (DE-588)4133232-5 s DE-604 Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025123621&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Solana, J. R. Perturbation theories for the thermodynamic properties of fluids and solids Mathematik Festkörper (DE-588)4016918-2 gnd Thermodynamische Eigenschaft (DE-588)4126056-9 gnd Thermodynamik (DE-588)4059827-5 gnd Störung (DE-588)4133232-5 gnd Fluid (DE-588)4017690-3 gnd |
| subject_GND | (DE-588)4016918-2 (DE-588)4126056-9 (DE-588)4059827-5 (DE-588)4133232-5 (DE-588)4017690-3 |
| title | Perturbation theories for the thermodynamic properties of fluids and solids |
| title_auth | Perturbation theories for the thermodynamic properties of fluids and solids |
| title_exact_search | Perturbation theories for the thermodynamic properties of fluids and solids |
| title_full | Perturbation theories for the thermodynamic properties of fluids and solids J.R. Solana |
| title_fullStr | Perturbation theories for the thermodynamic properties of fluids and solids J.R. Solana |
| title_full_unstemmed | Perturbation theories for the thermodynamic properties of fluids and solids J.R. Solana |
| title_short | Perturbation theories for the thermodynamic properties of fluids and solids |
| title_sort | perturbation theories for the thermodynamic properties of fluids and solids |
| topic | Mathematik Festkörper (DE-588)4016918-2 gnd Thermodynamische Eigenschaft (DE-588)4126056-9 gnd Thermodynamik (DE-588)4059827-5 gnd Störung (DE-588)4133232-5 gnd Fluid (DE-588)4017690-3 gnd |
| topic_facet | Mathematik Festkörper Thermodynamische Eigenschaft Thermodynamik Störung Fluid |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025123621&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT solanajr perturbationtheoriesforthethermodynamicpropertiesoffluidsandsolids |