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| Ïîèñê ïî óêàçàòåëÿì |
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| Haile J.M. — Molecular Dyanmics Simualtion: Elementary Methods |
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| Ïðåäìåòíûé óêàçàòåëü |
Lennard-Jones potential function, round-off error in evaluating 180
Lennard-Jones potential function, truncated 191 218
Lennard-Jones potential function, truncated 191 218
Lennard-Jones substance, adiabatic compressibility of 239—240 269—270
Lennard-Jones substance, adiabatic compressibility of 239—240 269—270
Lennard-Jones substance, chemical potential of 249—253
Lennard-Jones substance, chemical potential of 249—253
Lennard-Jones substance, configurational internal energy of 228—229 269—270
Lennard-Jones substance, configurational internal energy of 228—229 269—270
Lennard-Jones substance, correlation coefficients of 79—80
Lennard-Jones substance, correlation coefficients of 79—80
Lennard-Jones substance, entropy of 257—260
Lennard-Jones substance, entropy of 257—260
Lennard-Jones substance, equations of state for 220 232 270—271
Lennard-Jones substance, equations of state for 220 232 270—271
Lennard-Jones substance, heat capacity of 237—239 270
Lennard-Jones substance, heat capacity of 237—239 270
Lennard-Jones substance, mean-square force of 234 269
Lennard-Jones substance, mean-square force of 234 269
Lennard-Jones substance, phase diagram of 201 271 276
Lennard-Jones substance, phase diagram of 201 271 276
Lennard-Jones substance, pressure of 231—233 269—271
Lennard-Jones substance, pressure of 231—233 269—271
Lennard-Jones substance, radial distribution function of 265—266 272—273 455 457
Lennard-Jones substance, radial distribution function of 265—266 272—273 455 457
Lennard-Jones substance, second virial coefficient of 218
Lennard-Jones substance, second virial coefficient of 218
Lennard-Jones substance, self-diffusion coefficient of 303—304
Lennard-Jones substance, self-diffusion coefficient of 303—304
Lennard-Jones substance, shear modulus of 294—295 321
Lennard-Jones substance, shear modulus of 294—295 321
Lennard-Jones substance, shear viscosity of 306—307
Lennard-Jones substance, shear viscosity of 306—307
Lennard-Jones substance, simulation of 219 222 272—274 276 438—461
Lennard-Jones substance, simulation of 219 222 272—274 276 438—461
Lennard-Jones substance, space-time correlation function of 313 315
Lennard-Jones substance, space-time correlation function of 313 315
Lennard-Jones substance, thermal pressure coefficient of 241—242 270
Lennard-Jones substance, thermal pressure coefficient of 241—242 270
Limitations of simulation 9 17—23
Limitations of simulation 9 17—23
Lissajous figures 49
Lissajous figures 49
Local error see "Errors in local"
Local error see "Errors in local"
Long-time tail of stress autocorrelation function 305—306
Long-time tail of stress autocorrelation function 305—306
Long-time tail of velocity autocorrelation function 289—291 303
Lorenz attractor 186—187
Lorenz attractor 186—187
Lyapunov stability analysis 157 185
Lyapunov stability analysis 157 185
Markov chain 13
Markov chain 13
Mass of atom in simulation 112 198—199 221
Mass of atom in simulation 112 198—199 221
Mass, center of 329—331
Mass, center of 329—331
Maxwell distribution 65—67 72 106 113 117 120—123 131 144 146 167—172 206—207 211 221
Maxwell distribution 65—67 72 106 113 117 120—123 131 144 146 167—172 206—207 211 221
Maxwell — Boltzmann distribution 65
Maxwell — Boltzmann distribution 65
Mean free path 98—99 322
Mean free path 98—99 322
Mean square displacement and time correlation functions 299—301
Mean square displacement and time correlation functions 299—301
Mean square displacement used to distinguish solid from fluid 209—210
Mean square displacement used to distinguish solid from fluid 209—210
Mean square displacement, long-time limit of 297—298 301 321 324
Mean square displacement, long-time limit of 297—298 301 321 324
Mean square displacement, short-time behavior of 301—302
Mean square displacement, short-time behavior of 301—302
Mean square error 74—75 102
Mean square fluctuation 234—239 271—272
Mean square fluctuation 234—239 271—272
Mean square force 233—234 269 323
Mean square force 233—234 269 323
Melting 117—119 128
Melting 117—119 128
Metastabilities 52 62—63 102 119 121 130 221 266 306
methane 29—31
methane 29—31
Metropolis Monte Carlo 14 see
Metropolis Monte Carlo 14 see
microcanonical ensemble see "Ensemble NVE"
microcanonical ensemble see "Ensemble NVE"
Minimum image criterion 114—115 193—196 220 308—309 390—391 423 450—451
Minimum image criterion 114—115 193—196 220 308—309 390—391 423 450—451
Mixing motion 51 53—54
Mixing motion 51 53—54
Mixtures of fluids 32—34 146 223 303—305
Mixtures of fluids 32—34 146 223 303—305
Model 5—7 28—34
Model 5—7 28—34
Model system-environment 12—13
Model system-environment 12—13
Model, molecular 11—12 188
Model, molecular 11—12 188
Model, realism of 19
Model, realism of 19
Modeling 27—34
Modeling 27—34
Modeling, dynamic 16 188—189
Modeling, dynamic 16 188—189
Molecular dynamics compared with Monte Carlo 17—18 139
Molecular dynamics compared with Monte Carlo 17—18 139
Molecular dynamics nonequilibrium 17 47
Molecular dynamics nonequilibrium 17 47
Molecular dynamics simulation code for hard spheres 411—437
Molecular dynamics simulation code for hard spheres 411—437
Molecular dynamics simulation code for soft spheres 438—461
Molecular dynamics simulation code for soft spheres 438—461
Molecular dynamics simulation code, reliability of 131 138—140 211—214 216
Molecular dynamics simulation code, reliability of 131 138—140 211—214 216
Molecular dynamics trajectories 53
Molecular dynamics trajectories 53
Molecular dynamics, limitations of 9 17—23
Molecular dynamics, limitations of 9 17—23
Molecular dynamics, overview of 15—17
Molecular dynamics, overview of 15—17
Molecular dynamics, simulation code for one-dimensional soft spheres 378—398
Molecular dynamics, simulation code for one-dimensional soft spheres 378—398
Molecular mechanics 1
Molecular mechanics 1
Momentum scaling to zero 113 117 203 220 419 447
Momentum scaling to zero 113 117 203 220 419 447
Momentum space 43 344
Momentum space 43 344
Momentum through two-body collision 105
Momentum through two-body collision 105
Momentum, angular 89—91
Momentum, angular 89—91
Momentum, integration over 341—342
Momentum, linear 88—89 105 304
Momentum, linear 88—89 105 304
Monopoly 26—27
Monopoly 26—27
Monte Carlo 13—15 34—36 51
Monte Carlo 13—15 34—36 51
Monte Carlo compared with molecular dynamics 17—18 139
Monte Carlo compared with molecular dynamics 17—18 139
Monte Carlo, force biased 14—15
Monte Carlo, force biased 14—15
Monte Carlo, Metropolis 14
Monte Carlo, Metropolis 14
Multibody collisions 123—126
Multibody collisions 123—126
N-dependence see "Size effects"
N-dependence see "Size effects"
nabla 233
| nabla 233
Names in Fortran 365—367
Names in Fortran 365—367
Neighbor list 196—197 220 449 455
Neighbor list 196—197 220 449 455
Newton's law of viscosity 296
Newton's law of viscosity 296
Newton's law, first 39
Newton's law, first 39
Newton's law, second 15 38 40 127 161 203 307 333
Newton's law, second 15 38 40 127 161 203 307 333
Newton's law, third 39—40 161 308
Newton's law, third 39—40 161 308
Nicolas et al. equation of state 220 232
Nicolas et al. equation of state 220 232
Noether's theorem 87
Noether's theorem 87
Nonequilibrium molecular dynamics 17 47
Nonequilibrium molecular dynamics 17 47
Nonmeasurable properties 63 243—265
Nonmeasurable properties 63 243—265
Normal distribution see "Gaussian distribution"
Normal distribution see "Gaussian distribution"
Notation 466—470
Notation 466—470
ODHO see "Harmonic oscillator"
Ohm's law 296
Ohm's law 296
One-dimensional system of hard spheres 105—107 167 350—352
One-dimensional system of hard spheres 105—107 167 350—352
One-dimensional system, analytic results for properties of 166 352
One-dimensional system, analytic results for properties of 166 352
One-dimensional system, Lennard-Jones 163—165 168 170—174 177 181 183—184
One-dimensional system, Lennard-Jones 163—165 168 170—174 177 181 183—184
One-dimensional system, Lennard-Jones, simulation code for 378—398
One-dimensional system, Lennard-Jones, simulation code for 378—398
One-dimensional system, minimum image criterion for 194—196
One-dimensional system, minimum image criterion for 194—196
One-dimensional system, oscillator in 95—97 see
One-dimensional system, oscillator in 95—97 see
One-dimensional system, repulsive soft sphere 167—170
optimized code 175—177
optimized code 175—177
Order of finite-difference algorithm 151 181
Order of finite-difference algorithm 151 181
Order parameter 117—120 131 143—144 205 209 211 221 222 436 455
Order parameter 117—120 131 143—144 205 209 211 221 222 436 455
oscillators see "Harmonic oscillator" "One-dimensional
oscillators see "Harmonic oscillator" "One-dimensional
Packing fraction 112 116—117
Packing fraction 112 116—117
Pairwise additivity 11 34 189 336
Pairwise additivity 11 34 189 336
Paleontologists 2
Paleontologists 2
Periodic boundary conditions 81—86 see
Periodic boundary conditions 81—86 see
Periodic boundary conditions effect on properties 86 137 215 289
Periodic boundary conditions effect on properties 86 137 215 289
Periodic boundary conditions for hard spheres 111—112 114
Periodic boundary conditions for hard spheres 111—112 114
Periodic boundary conditions for soft spheres 201 386—387 453
Periodic boundary conditions for soft spheres 201 386—387 453
Periodic boundary conditions, forces when using 194—196
Periodic boundary conditions, forces when using 194—196
Periodic boundary conditions, transformations for 85
Periodic boundary conditions, transformations for 85
Periodic correlation time 86 289
Periodic correlation time 86 289
Phase diagram, hard sphere 129
Phase diagram, hard sphere 129
Phase diagram, Lennard-Jones 201
Phase diagram, Lennard-Jones 201
Phase space 43—46 54
Phase space 43—46 54
Phase space trajectories of ideal gas 45 98
Phase space trajectories of ideal gas 45 98
Phase space trajectories of ODHO 44—45 155—156
Phase space trajectories of ODHO 44—45 155—156
Phase space trajectories, B-flow 49 51
Phase space trajectories, B-flow 49 51
Phase space trajectories, ergodic 49 51 53
Phase space trajectories, ergodic 49 51 53
Phase space trajectories, Hamiltonian 47 53
Phase space trajectories, Hamiltonian 47 53
Phase space trajectories, hierarchy of 46
Phase space trajectories, hierarchy of 46
Phase space trajectories, integrable 47—49
Phase space trajectories, integrable 47—49
Phase space trajectories, K-flow 49 51 53
Phase space trajectories, K-flow 49 51 53
Phase space trajectories, KAM 49—51
Phase space trajectories, KAM 49—51
Phase space trajectories, mixing 49 51 53
Phase space trajectories, mixing 49 51 53
Phase space trajectories, non-Hamiltonian 47
Phase space trajectories, nonergodic 49—51 106 167—172
Phase space trajectories, nonergodic 49—51 106 167—172
Phase space trajectories, nonintegrable 49—53
Phase space trajectories, nonmixing 52
Phase space trajectories, nonmixing 52
Phase space trajectories, nonrecurrent 46
Phase space trajectories, nonrecurrent 46
Phase space trajectories, periodic 47 49 57
Phase space trajectories, periodic 47 49 57
Phase space trajectories, quasi-ergodic 51
Phase space trajectories, quasi-ergodic 51
Phase space trajectories, quasiperiodic 47—49 52 56—57
Phase space trajectories, quasiperiodic 47—49 52 56—57
Phase space trajectories, recurrent 46—47 100
Phase space trajectories, recurrent 46—47 100
Phase space trajectories, reliability of computed 166—177
Phase space trajectories, reliability of computed 166—177
Phase space trajectories, stable 50 94—95
Phase space trajectories, stable 50 94—95
Phase space trajectories, unstable 49—52 57—59
Phase space trajectories, unstable 49—52 57—59
Phase space volume 63 67 102—103 243—244 340 350 352
Phase space volume 63 67 102—103 243—244 340 350 352
Pi, value of 34
Pi, value of 34
Planck's constant 462
Planck's constant 462
Poincare recurrence theorem 47 100
Poincare recurrence theorem 47 100
Pond, depth of 34—36
Pond, depth of 34—36
Positions vector to locate 39 203
Positions, initial for hard spheres 113 115
Positions, initial for hard spheres 113 115
Positions, initial for soft spheres 202
Positions, initial for soft spheres 202
Potential energy in periodic systems 84—85
Potential energy in periodic systems 84—85
Potential energy, hard sphere 104—105
Potential energy, hard sphere 104—105
Potential energy, intermolecular 11—12
Potential energy, Lennard-Jones 168 180 189—190 218
Potential energy, pairwise additive 11 34 189 336
Potential energy, pairwise additive 11 34 189 336
Potential energy, parameters in 190
Potential energy, parameters in 190
Potential energy, repulsive soft-sphere 167 274
Potential energy, repulsive soft-sphere 167 274
Potential energy, shifted-force 192—193
Potential energy, shifted-force 192—193
Potential energy, square-well 147
Potential energy, square-well 147
Potential energy, three-body 223
Potential energy, three-body 223
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