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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 |
Potential energy, truncated 190—192
Potential energy, truncated 190—192
Pottle 464
Pottle 464
PRECISION see "Errors in statistical"
PRECISION see "Errors in statistical"
Predictable dynamics 2 123
Predictable dynamics 2 123
Predictor-corrector methods see "Finite-difference methods" "Gear
Predictor-corrector methods see "Finite-difference methods" "Gear
Pressure see also "Compressibility factor" "Virial"
Pressure see also "Compressibility factor" "Virial"
Pressure as momentum flux 333
Pressure as momentum flux 333
Pressure for hard spheres 126—129 138—139 144—145 352
Pressure for hard spheres 126—129 138—139 144—145 352
Pressure for ideal gas 4 28 103 335
Pressure for ideal gas 4 28 103 335
Pressure for soft spheres 229—233 269—271 273
Pressure residual 231—233
Pressure residual 231—233
Pressure tensor 292
Pressure tensor 292
Pressure, derivation for 332—339
Pressure, derivation for 332—339
Pressure, fluctuations in 209 230—231 238—239
Pressure, serial correlations of 80 132
Pressure, serial correlations of 80 132
Primary cell see "Periodic boundary conditions"
Primary cell see "Periodic boundary conditions"
Production 114 210—211 380—381 413—415 440—441
Production 114 210—211 380—381 413—415 440—441
Properties of air 463
Properties of air 463
Properties of argon 31 218—219 463
Properties of argon 31 218—219 463
Properties of one-dimensional hard spheres 352
Properties of one-dimensional hard spheres 352
Properties of one-dimensional soft spheres 166
Properties of one-dimensional soft spheres 166
Properties of water 31 357 463
Properties of water 31 357 463
Properties residual 231—233 236—237 247—260
Properties residual 231—233 236—237 247—260
Properties transport 296—310
Properties transport 296—310
Properties, configurational 11 14
Properties, configurational 11 14
Properties, corrections to see "Properties determination 59—64
Properties, corrections to see "Properties determination 59—64
Properties, effect of run-length on 135—136 211 219
Properties, effect of run-length on 135—136 211 219
Properties, effect of system size on 137—138 215 220
Properties, effect of system size on 137—138 215 220
Properties, fluctuations in see "Fluctuations"
Properties, fluctuations in see "Fluctuations"
Properties, macroscopic 15 60—62 224
Properties, macroscopic 15 60—62 224
Properties, nonmeasurable 63 243—265
Properties, nonmeasurable 63 243—265
Properties, reduced forms for 199
Properties, reduced forms for 199
Properties, stability of 207—209 221
Properties, stability of 207—209 221
Properties, structural, dynamic 310—316
Properties, structural, dynamic 310—316
Properties, structural, static 260—265
Properties, structural, static 260—265
Properties, thermodynamic response functions 234—243
Properties, thermodynamic response functions 234—243
Properties, thermodynamic, entropic 243—260
Properties, thermodynamic, entropic 243—260
Properties, thermodynamic, simple 225—234
Properties, thermodynamic, simple 225—234
Radial distribution function 224 315—316
Radial distribution function 224 315—316
Radial distribution function for hard spheres at contact 144—145
Radial distribution function for hard spheres at contact 144—145
Radial distribution function for Lennard-Jones substance 265—266
Radial distribution function for Lennard-Jones substance 265—266
Radial distribution function to distinguish solid from fluid 210 263—265
Radial distribution function to distinguish solid from fluid 210 263—265
Radial distribution function, determination from simulation 261—263 430—433 455 457
Radial distribution function, determination from simulation 261—263 430—433 455 457
Radial distribution function, effect of density on 263—265
Radial distribution function, effect of density on 263—265
Radial distribution function, relation to simple thermodynamics 226 272—273
Radial distribution function, relation to simple thermodynamics 226 272—273
Radial distribution function, uncertainties in 273
Radial distribution function, uncertainties in 273
Radial distribution function, uniform-fluid approximation to 227 230
Random number generator 376—377
Random number generator 376—377
Realism of models 19—20
Realism of models 19—20
Recurrence theorem see "Poincare recurrence theorem"
Reductionism 8—11 19
Reductionism 8—11 19
Ree equation of state 232 270—271
Ree equation of state 232 270—271
Relaxation time 18 62 79 132 212 289 323 325
Reliability of simulations 131 138—140 211—214 216
Reliability of simulations 131 138—140 211—214 216
Round-off error see "Errors in
Round-off error see "Errors in
Runge — Kutta algorithms 157 181 186
Runge — Kutta algorithms 157 181 186
Sampling distribution 73
Sampling distribution 73
Sampling statistics 71—73
Sampling statistics 71—73
Sampling, coarse graining 80 132—134 143 219
Sampling, coarse graining 80 132—134 143 219
Sampling, simple random 76—78 101
Sampling, simple random 76—78 101
Sampling, stratified random 80 213 219
Sampling, stratified random 80 213 219
Sampling, stratified systematic 80 212—213 216 219
Sampling, stratified systematic 80 212—213 216 219
Sampling, systematic 78—81
Sampling, systematic 78—81
Sampling, theory of 70—81
Sampling, theory of 70—81
Sampling, two-stage see "Coarse graining"
Sampling, two-stage see "Coarse graining"
Sampling, unbiased 75 102
Sampling, unbiased 75 102
Scaling velocities see "Velocity initial
Scaling velocities see "Velocity initial
Schwarz inequality 319
Schwarz inequality 319
Serial correlations 78 80 132 212
Serial correlations 78 80 132 212
shear modulus 294—295 321
shear modulus 294—295 321
Shifted-force potential 192—193 207 228 274
Shifted-force potential 192—193 207 228 274
Simulation see also "Molecular dynamics"
Simulation see also "Molecular dynamics"
Simulation as theory or experiment 7—8 10
Simulation as theory or experiment 7—8 10
Simulation compared to modeling 4—7
Simulation compared to reductionism 8—11
Simulation compared to reductionism 8—11
Simulation, ideal 21
Simulation, ideal 21
Simulation, length of 72 131 135 145 211 219 221
Simulation, length of 72 131 135 145 211 219 221
Simulation, limitations of 9 17—23
Simulation, limitations of 9 17—23
| Simulation, validity of 20—23
Size effects 137—138 207—208 215 220
Size effects 137—138 207—208 215 220
Soft spheres see also "Lennard-Jones substance"
Soft spheres see also "Lennard-Jones substance"
Soft spheres, intermolecular potentials for 189—193
Soft spheres, intermolecular potentials for 189—193
Soft spheres, one-dimensional 166—177
Soft spheres, one-dimensional 166—177
Soft spheres, one-dimensional, ergodicity of 167—172
Soft spheres, one-dimensional, ergodicity of 167—172
Soft spheres, one-dimensional, simulation code for 378—398
Soft spheres, one-dimensional, simulation code for 378—398
Soft spheres, one-dimensional, used to assess finite-difference algorithms 172—177
Soft spheres, one-dimensional, used to assess finite-difference algorithms 172—177
Soft spheres, repulsive 167—170 274
Soft spheres, repulsive 167—170 274
Soft spheres, simulation of calculation of forces for 193—197
Soft spheres, simulation of calculation of forces for 193—197
Soft spheres, simulation of code for 438—461
Soft spheres, simulation of code for 438—461
Soft spheres, simulation of equilibration of 204—210
Soft spheres, simulation of equilibration of 204—210
Soft spheres, simulation of identification of phase of 209—210
Soft spheres, simulation of identification of phase of 209—210
Soft spheres, simulation of initialization of 198—203
Soft spheres, simulation of initialization of 198—203
Soft spheres, simulation of production run of 210—211
Soft spheres, simulation of production run of 210—211
Solid 128—130 209—210 263—266 294
Solid 128—130 209—210 263—266 294
Solutions see "Mixtures of fluids"
Solutions see "Mixtures of fluids"
Sonic velocity see "Velocity of sound"
Sonic velocity see "Velocity of sound"
Space-time correlation function 310—311 325
Space-time correlation function 310—311 325
Space-time correlation function, distinct 314—316 326
Space-time correlation function, distinct 314—316 326
Space-time correlation function, self 311—314 325—326
Space-time correlation function, self 311—314 325—326
Specular reflection 54 107
Specular reflection 54 107
Speed of simulations 18 246 266—267 316
Speed of simulations 18 246 266—267 316
Speed of sound see "Velocity of sound"
Speed of sound see "Velocity of sound"
Spheres see also "Hard spheres" "Soft
Spheres see also "Hard spheres" "Soft
Spheres, n-dimensional 102—103
Square-well potential 147
Square-well potential 147
Stability matrix 154
Stability matrix 154
Stability of finitedifference algorithms 153—157 177 180—181 185—186 220
Stability of finitedifference algorithms 153—157 177 180—181 185—186 220
Stability of properties 207—209 221
Stability of properties 207—209 221
Stability of trajectories 49—59
Stability of trajectories 49—59
Standard deviation see also "Variance"
Standard deviation see also "Variance"
Standard deviation of sample average from trajectory average 77 134
Standard deviation of sample average from trajectory average 77 134
Standard deviation of value from average 77
Standard deviation of value from average 77
State condition 3—4 112—113 199—201
State condition 3—4 112—113 199—201
Static correlation function 281—283
Static correlation function 281—283
Stationarity 278 281—282 319
Stationarity 278 281—282 319
Statistical error see "Errors in
Statistical error see "Errors in
Statistical sampling see "Sampling"
Statistical sampling see "Sampling"
Step function 470
Step function 470
Stirling's approximation 463
Stirling's approximation 463
Stochastic dynamics 18—19
Stochastic dynamics 18—19
Stoermer algorithm 158 see
Stones, skipping 294
Stress autocorrelation function 293—296 305—306
Stress autocorrelation function 293—296 305—306
Stress tensor 291—293 324
Stress tensor 291—293 324
Structure, local, dynamic 310—316 325—326
Structure, local, dynamic 310—316 325—326
Structure, local, static 260—265
Structure, local, static 260—265
Symbols, list of 466—470
Symbols, list of 466—470
System, isolated 3—4 39—40 42 60 63 65 71 87—90 102 199 205—206 235 340 350
System, isolated 3—4 39—40 42 60 63 65 71 87—90 102 199 205—206 235 340 350
System, isolated, equilibrium in 63 67 206—209
System, isolated, equilibrium in 63 67 206—209
Systematic error see "Errors in
Systematic error see "Errors in
Temperature for hard spheres 112—113
Temperature in microcanonical ensemble 343—344
Temperature in microcanonical ensemble 343—344
Temperature related to kinetic energy 61—62 66 89 207 226 343—344
Temperature related to velocity autocorrelation function 283
Temperature, conversion of 354—356
Temperature, conversion of 354—356
Temperature, corrections for drift in 245—246
Temperature, corrections for drift in 245—246
Temperature, distribution of instantaneous 70
Temperature, distribution of instantaneous 70
Temperature, fluctuations in 209 219
Temperature, fluctuations in 209 219
Temperature, scale velocities for see "Velocity initial
Temperature, scale velocities for see "Velocity initial
Temperature, serial correlation time for 80
Temperature, serial correlation time for 80
Temperature, thermodynamic limit of 215—216
Temperature, thermodynamic limit of 215—216
Temperature, units for soft spheres 199
Temperature, units for soft spheres 199
Test-particle method 246—253 346—350
Test-particle method 246—253 346—350
thermal conductivity 301 306
thermal conductivity 301 306
Thermal pressure coefficient 240—243 246 270 275 463
Thermal pressure coefficient 240—243 246 270 275 463
Thermal, de Broglie wavelength 349
Thermal, de Broglie wavelength 349
Thermodynamic equilibrium 63 67 206—209
Thermodynamic equilibrium 63 67 206—209
Thermodynamic integration 244—246 256 259
Thermodynamic limit 65 70 137—138 214—215 253 270
Thermodynamic state see "State condition"
Thomson's Baltimore lectures, quotations from,  , x 2 4 40 45 47 104 149 199 224 233 294 471
Thomson's Baltimore lectures, quotations from, , x 2 4 40 45 47 104 149 199 224 233 294 471
Three-body collisions 124—126
Three-body collisions 124—126
Three-body potential 223
Three-body potential 223
Thurber, James 8
Thurber, James 8
Time averages see "Average time"
Time averages see "Average time"
Time correlation functions 79—80 86 277—296 310
Time correlation functions 79—80 86 277—296 310
Time correlation functions for ODHO 102 282—283 320
Time correlation functions for ODHO 102 282—283 320
Time correlation functions, auto 278 319 see
Time correlation functions, auto 278 319 see
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