Computer simulation of liquids:
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Oxford [u.a.]
Clarendon Press [u.a.]
2009
|
| Ausgabe: | Repr. |
| Schriftenreihe: | Oxford science publications
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIX, 385 S. graph. Darst. |
| ISBN: | 9780198556459 |
Internformat
MARC
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| 020 | |a 9780198556459 |9 978-0-19-855645-9 | ||
| 035 | |a (OCoLC)606852738 | ||
| 035 | |a (DE-599)BVBBV035791430 | ||
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| 100 | 1 | |a Allen, Michael P. |d 1954- |e Verfasser |0 (DE-588)1141200104 |4 aut | |
| 245 | 1 | 0 | |a Computer simulation of liquids |c M. P. Allen and D. J. Tildesley |
| 250 | |a Repr. | ||
| 264 | 1 | |a Oxford [u.a.] |b Clarendon Press [u.a.] |c 2009 | |
| 300 | |a XIX, 385 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 0 | |a Oxford science publications | |
| 650 | 4 | |a Dinámica molecular | |
| 650 | 4 | |a Líquidos - Modelos matemáticos | |
| 650 | 4 | |a Líquidos - Procesamiento de datos | |
| 650 | 0 | 7 | |a Flüssigkeit |0 (DE-588)4017621-6 |2 gnd |9 rswk-swf |
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| 689 | 0 | 1 | |a Flüssigkeit |0 (DE-588)4017621-6 |D s |
| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Tildesley, Dominic J. |e Verfasser |4 aut | |
| 856 | 4 | 2 | |m Digitalisierung UB Bayreuth |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018650761&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-018650761 | ||
Datensatz im Suchindex
| _version_ | 1804140732337881088 |
|---|---|
| adam_text | CONTENTS
LIST OF SYMBOLS
xv
1
INTRODUCTION
1
1.1
A short history of computer simulation
1
1.2
Computer simulation: motivation and applications
4
1.3
Model systems and interaction potentials
6
1.3.1
Introduction
6
1.3.2
Atomic systems
7
1.3.3
Molecular systems
12
1.3.4
Lattice systems
16
1.3.5
Calculating the potential
18
1.4
Constructing an intermolecular potential
20
1.4.1
Introduction
20
1.4.2
Building the model potential
20
1.4.3
Adjusting the model potential
22
1.5
Studying small systems
23
1.5.1
Introduction
23
1.5.2
Periodic boundary conditions
24
1.5.3
Potential truncation
27
1.5.4
Computer code for periodic boundaries
29
1.5.5
Spherical boundary conditions
32
2
STATISTICAL MECHANICS
33
2.1
Sampling from ensembles
33
2.2
Common statistical ensembles
39
2.3
Transforming between ensembles
43
2.4
Simple thermodynamic averages
46
2.5
Fluctuations
51
2.6
Structural quantities
54
2.7
Time correlation functions and transport coefficients
58
2.8
Long-range corrections
64
2.9
Quantum corrections
65
2.10
Constraints
68
3
MOLECULAR DYNAMICS
71
3.1
Equations of motion for atomic systems
71
3.2
Finite difference methods
73
3.2.1
The
Verlet
algorithm
78
3.2.2
The Gear predictor-corrector
82
3.2.3
Other methods
84
3.3
Molecular dynamics of rigid non-spherical bodies
84
3.3.1
Non-linear molecules
85
3.3.2
Linear molecules
90
x
CONTENTS
3.4
Constraint dynamics
92
3.5
Checks on accuracy
98
3.6
Molecular dynamics of hard systems
101
3.6.1
Hard spheres
102
3.6.2
Hard non-spherical bodies
108
4
MONTE CARLO METHODS
110
4.1
Introduction
110
4.2
Monte Carlo integration
111
4.2.1
Hit and
miss IH
4.2.2
Sample mean integration
112
4.3
Importance sampling
114
4.4
The Metropolis method
118
4.5 Isothermal-isobaric Monte Carlo
123
4.6
Grand canonical Monte Carlo
126
4.7
Molecular liquids
131
4.7.1
Rigid molecules
131
4.7.2
Non-rigid molecules
135
5
SOME TRICKS OF THE TRADE
140
5.1
Introduction
140
5.2
The heart of the matter
140
5.2.1
Efficient calculation of forces, energies, and pressures
140
5.2.2
Avoiding the square root
143
5.2.3
Table look-up and spline-fit potentials
143
5.2.4
Shifted and shifted-force potentials
145
5.3
Neighbour lists
146
5.3.1
The
Verlet
neighbour list
147
5.3.2
Cell structures and linked lists
149
5.4
Multiple time step methods
152
5.5
How to handle long-range forces
155
5.5.1
Introduction
155
5.5.2
The
Ewald
sum
156
5.5.3
The reaction field method
162
5.5.4
Other methods
164
5.5.5
Summary
164
5.6
When the dust has settled
166
5.7
Starting up
168
5.7.1
The initial configuration
168
5.7.2
The initial velocities
170
5.7.3
Equilibration
171
5.8
Organization of the simulation
173
5.8.1
Input/output and file handling
174
5.8.2
Program structure
175
5.8.3
The scheme in action
180
6
HOW TO ANALYSE THE RESULTS
182
6.1
Introduction
182
6.2
Liquid structure
183
CONTENTS xi
6.3
Time correlation functions
185
6.3.1
The direct approach
185
6.3.2
The fast Fourier transform method
188
6.4
Estimating errors
191
6.4.1
Errors in equilibrium averages
192
6.4.2
Errors in fluctuations
195
6.4.3
Errors in structural quantities
195
6.4.4
Errors in time correlation functions
196
6.5
Correcting the results
198
6.5.1
Correcting thermodynamic averages
199
6.5.2
Extending g(r) to large
г
199
6.5.3
Extrapolating g(r) to contact
201
6.5.4
Smoothing g(r)
203
6.5.5
Calculating transport coefficients
204
6.5.6
Smoothing a spectrum
208
ADVANCED SIMULATION TECHNIQUES
212
7.1
Introduction
212
7.2
Free energy estimation
213
7.2.1
Introduction
213
7.2.2
Non-Boltzmann sampling
213
7.2.3
Acceptance ratio method
218
7.2.4
Summary
219
7.3
Smarter Monte Carlo
220
7.3.1
Preferential sampling
220
7.3.2
Force-bias Monte Carlo
224
7.3.3
Smart Monte Carlo
225
7.3.4
Virial-bias Monte Carlo
226
7.4
Constant-temperature molecular dynamics
227
7.4.1
Stochastic methods
227
7.4.2
Extended system methods
228
7.4.3
Constraint methods
230
7.4.4
Other methods
231
7.5
Constant-pressure molecular dynamics
232
7.5.1
Extended system methods
232
7.5.2
Constraint methods
234
7.5.3
Other methods
236
7.5.4
Changing box shape
236
7.6
Practical points
238
7.7
The Gibbs Monte Carlo method
239
NON-EQUILIBRIUM MOLECULAR DYNAMICS
240
8.1
Introduction
240
8.2
Shear flow
242
8.3
Expansion and contraction
249
8.4
Heat flow
250
8.5
Diffusion
251
8.6
Other perturbations
253
8.7
Practical points
253
CONTENTS
9 BROWNIAN DYNAMICS
9.1
Introduction
9.2
Projection
operators
9.3 Brownian
dynamics
9.4 Hydrodynamic
and memory effects
10
QUANTUM SIMULATIONS
10.1
Introduction
10.2
Semiclassical path-integral simulations
10.3
Semiclassical Gaussian wavepackets
10.4
Quantum random walk simulations
11
SOME APPLICATIONS
11.1
Introduction
11.2
The liquid drop
11.3
Melting
11.4
Molten salts
11.5
Liquid crystals
11.6
Rotational dynamics
11.7
Long-time tails
11.8
Interfaces
257
257
257
259
264
270
270
272
279
282
286
286
286
292
298
300
306
310
312
APPENDIX A COMPUTERS AND COMPUTER
SIMULATION
A.
1
Computer hardware
A.2 Programming languages
A.3 Efficient programming in FORTRAN-77
APPENDIX
В
REDUCED UNITS
B.I Reduced units
320
320
322
324
327
327
APPENDIX
С
CALCULATION OF FORCES AND TORQUES
329
C.I Introduction
329
C.2 The polymer chain
329
C.3 The molecular fluid with multipoles
332
C.4 The triple-dipole potential
334
APPENDIX
D
FOURIER TRANSFORMS
336
D.
1
The Fourier transform
336
D.2 The discrete Fourier transform
337
D.3 Numerical Fourier transforms
338
APPENDIX
E
THE GEAR PREDICTOR-CORRECTOR
340
E.1 The Gear predictor-corrector
340
APPENDIX
F
PROGRAM AVAILABILITY
343
CONTENTS
APPENDIX
G
REFERENCES
RANDOM NUMBERS
345
G.
1
Random number generators
345
G.2 Random numbers uniform on
(0,1) 345
G.3 Generating non-uniform distributions
347
G.4 Random vectors on the surface of a sphere
349
G.5 Choosing randomly and uniformly from complicated
regions
349
G.6 Sampling from an arbitrary distribution
351
352
INDEX
383
|
| any_adam_object | 1 |
| author | Allen, Michael P. 1954- Tildesley, Dominic J. |
| author_GND | (DE-588)1141200104 |
| author_facet | Allen, Michael P. 1954- Tildesley, Dominic J. |
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| author_sort | Allen, Michael P. 1954- |
| author_variant | m p a mp mpa d j t dj djt |
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| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.420724 |
| dewey-search | 530.420724 |
| dewey-sort | 3530.420724 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| edition | Repr. |
| format | Book |
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| id | DE-604.BV035791430 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T22:04:39Z |
| institution | BVB |
| isbn | 9780198556459 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-018650761 |
| oclc_num | 606852738 |
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| physical | XIX, 385 S. graph. Darst. |
| publishDate | 2009 |
| publishDateSearch | 2009 |
| publishDateSort | 2009 |
| publisher | Clarendon Press [u.a.] |
| record_format | marc |
| series2 | Oxford science publications |
| spelling | Allen, Michael P. 1954- Verfasser (DE-588)1141200104 aut Computer simulation of liquids M. P. Allen and D. J. Tildesley Repr. Oxford [u.a.] Clarendon Press [u.a.] 2009 XIX, 385 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Oxford science publications Dinámica molecular Líquidos - Modelos matemáticos Líquidos - Procesamiento de datos Flüssigkeit (DE-588)4017621-6 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf Computersimulation (DE-588)4148259-1 s Flüssigkeit (DE-588)4017621-6 s DE-604 Tildesley, Dominic J. Verfasser aut Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018650761&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Allen, Michael P. 1954- Tildesley, Dominic J. Computer simulation of liquids Dinámica molecular Líquidos - Modelos matemáticos Líquidos - Procesamiento de datos Flüssigkeit (DE-588)4017621-6 gnd Computersimulation (DE-588)4148259-1 gnd |
| subject_GND | (DE-588)4017621-6 (DE-588)4148259-1 |
| title | Computer simulation of liquids |
| title_auth | Computer simulation of liquids |
| title_exact_search | Computer simulation of liquids |
| title_full | Computer simulation of liquids M. P. Allen and D. J. Tildesley |
| title_fullStr | Computer simulation of liquids M. P. Allen and D. J. Tildesley |
| title_full_unstemmed | Computer simulation of liquids M. P. Allen and D. J. Tildesley |
| title_short | Computer simulation of liquids |
| title_sort | computer simulation of liquids |
| topic | Dinámica molecular Líquidos - Modelos matemáticos Líquidos - Procesamiento de datos Flüssigkeit (DE-588)4017621-6 gnd Computersimulation (DE-588)4148259-1 gnd |
| topic_facet | Dinámica molecular Líquidos - Modelos matemáticos Líquidos - Procesamiento de datos Flüssigkeit Computersimulation |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018650761&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT allenmichaelp computersimulationofliquids AT tildesleydominicj computersimulationofliquids |