Computer simulation and the statistical mechanics of adsorption

Cover\r......Page 1
Preface......Page 7
Contents......Page 9
List of Symbols......Page 12
1. Adsorption theory and experiment......Page 19
(a) Thermodynamic methods......Page 20
(b) Diffraction and scattering methods......Page 22
(d) Direct measurement of interaction......Page 24
3. Summary of later chapters......Page 25
References......Page 28
1. Gibbs excess and thickness of the interface......Page 29
2. The pressure tensor......Page 33
(a) An adsorbate fluid in contact with a planar solid adsorbent......Page 35
(c) A spherical interface......Page 36
(a) A planar interface......Page 38
(b) Curved interfaces......Page 39
4. Generalized thermodynamic equations......Page 44
5. Classification of films......Page 49
6. Heats of adsorption......Page 52
(a) The Ehrenfest approach......Page 53
(b) Critical indices......Page 54
(c) The Landau theory of transitions......Page 56
(d) Multicritical points......Page 57
(e) Landau-Lifshitz symmetry theory......Page 62
(f) Potts transitions......Page 65
(g) Renormalization group method......Page 66
References......Page 73
1. Introduction......Page 75
(a) Basic definitions......Page 76
(b) Decomposition of the partition function......Page 81
(a) Introduction......Page 84
(b) The pairwise dispersion energy......Page 86
(c) Combining rules......Page 91
(d) Electrostatic and inductive pair interactions......Page 93
(e) Calculation of the summation terms in U(l)......Page 96
(f) Three-body and higher-order interactions......Page 108
(a) Internal energy and differential heat of adsorption......Page 112
(b) Compressibility......Page 115
(d) The pressure tensor......Page 117
(a) The BBGKY equations......Page 121
(b) The OZ equation......Page 126
(e) Integral equations with direct correlation function kernels 	117......Page 0
(g) Perturbation theory and van der Waals theory......Page 141
(d) Integral equations with Ursell function kernels......Page 133
1. Introduction......Page 153
(a) The canonical ensemble (NVT)......Page 155
(b) The canonical ensemble: computations of entropy and free energy......Page 162
(c) The isothermal-isobaric ensemble (NpT)......Page 168
(d) The grand canonical ensemble (TVA)......Page 169
3. Molecular dynamics methods......Page 175
4. Long-range corrections: general......Page 182
5. Long-range corrections: electrostatic effects......Page 186
6. Polyatomic substances......Page 195
(a) Monte Carlo......Page 196
(b) Molecular dynamics......Page 197
References......Page 198
1. Dimensionality of adsorbed films......Page 201
2. Epitaxy......Page 202
(a) Long-range positional order......Page 203
(b) Other kinds of ordering......Page 206
4. Systems in periodic substrate fields: epitaxial phases......Page 217
(a) Relationship to other model systems......Page 230
(b) Quadratic and related lattices......Page 232
(c) Triangular lattices: the graphite (0001) face......Page 241
References......Page 254
1. Introduction......Page 257
(a) The structure less solid......Page 259
(b) Adsorbent with periodic potential......Page 272
(a) Introduction......Page 284
(b) Structureless solid adsorbents......Page 285
(c) Structured solid adsorbents......Page 294
4. Gas-solid interfaces: small pores......Page 298
5. Microclusters......Page 301
References......Page 309
1. Introduction......Page 312
(a) Solution of the OZ equation using Laplace transforms......Page 313
(b) Solution of the OZ equation using the Weiner-Hopf method......Page 319
(c) Adsorption isotherms from solutions of the OZ equation......Page 326
3. Numerical solution of integral equations......Page 330
(a) The OZ equation......Page 331
(b) Density functional theory......Page 337
(c) BBGKY and van der Waals theory......Page 341
(a) A general lattice model for multilayer adsorption......Page 346
(b) The slab theory......Page 353
(c) Adsorption in model pores......Page 357
References......Page 360
1. Systems involving simple fluids......Page 363
(a) Historical and experimental review......Page 366
(b) Interaction between water molecules......Page 369
(c) Hydrophobic hydration......Page 374
(d) Hydrophobic interaction......Page 387
(e) Hydrophobic effects for solutes with non-spherical molecules......Page 398
(f) Hydrophobic interactions in biological systems......Page 400
References......Page 403
Appendix 1. Units and Dimensions for Electrical Quantities......Page 406
Appendix 2. Functional Differentiation......Page 408
Appendix 3. The Singlet CHNC Equation from the Addition of a Wall Particle to a Uniform Fluid of Adsorptive Particles......Page 410
Index......Page 413