Computer Simulations of Liquid Crystals and Polymers 9781402027598, 1402027591

Table of contents :
CONTENTS......Page 6
Preface......Page 13
Introduction......Page 16
1 Polymer-dispersed liquid crystals......Page 17
2 The simulation method......Page 18
2.1 The PDLC simulation model......Page 19
2.2 Molecular ordering......Page 20
3 [sup(2)]H NMR......Page 22
3.1 Orientational fluctuations......Page 25
3.2 Translational diffusion......Page 28
4.1 Radial droplet......Page 30
4.2 Bipolar droplet......Page 33
5 Many-droplet sample......Page 36
6 Conclusions......Page 38
Introduction......Page 41
1 Aligning ability of the network......Page 43
1.1 Planar anchoring......Page 45
1.2 Homeotropic anchoring: topological defects......Page 46
1.3 [sup(2)]H NMR spectra......Page 48
2.1 Regular fiber array......Page 51
2.2 Irregular fiber array......Page 55
2.3 Experimental observables and network irregularity......Page 59
3 Pretransitional ordering in the isotropic phase......Page 63
4 Conclusions......Page 67
Introduction......Page 70
1.1 Atomistic Models......Page 72
1.2 Simplified models for polymers and liquid crystals......Page 73
2 Hybrid Models......Page 76
3 Side chain liquid crystalline polymers......Page 77
4 Main chain liquid crystalline polymer......Page 79
5.1 Hybrid Gay-Berne/Lennard-Jones model......Page 82
5.2 Coarse-grained model......Page 88
6 Summary......Page 91
Introduction......Page 95
1.1 Models and methods......Page 97
1.2 Thermal behavior......Page 102
1.3 Orientational order in the nematic liquids......Page 103
1.4 Conformational changes at the nematic/isotropic transition......Page 105
2 Dimers of series I......Page 111
3 Conclusions......Page 117
Introduction......Page 121
1.1 Models and methods......Page 123
1.2 The filler/polymer interface......Page 125
1.3 Chain conformation......Page 128
1.4 Molecular arrangements......Page 129
1.5 Predicting the molecular arrangements......Page 134
2 Simulations of phantom chains......Page 137
3 Conclusions......Page 144
Introduction......Page 146
1 Dissipative Particle Dynamics......Page 147
2 Methodology......Page 148
3 Standard semi-rigid segments......Page 150
4 An alternative approach......Page 153
5 Summary......Page 155
Introduction......Page 159
1 Quantitative Comparison to Experiment......Page 160
1.1 NMR Experiments......Page 161
1.2 Neutron Scattering Experiments......Page 165
1.3 Dielectric Relaxation Experiments......Page 167
2 Changing the model Hamiltonian......Page 172
3 Summary......Page 178
Introduction......Page 181
1 State Diagram of a Semi-flexible Chain......Page 182
1.1 Mean Field Scaling Theory......Page 184
1.2 State Diagram......Page 186
2 Solutions of Semi-flexible Chains......Page 189
3 Summary......Page 198
Introduction......Page 201
1 Internal viscosity......Page 203
2 Recent experimental investigations......Page 204
3.1 Isotactic Polystyrene (i-PS)......Page 205
3.2 Syndiotactic Polystyrene (s-PS)......Page 208
4 Some concluding remarks on internal viscosity and steric rotational hindrance......Page 209
Introduction......Page 212
1 Short background of theoretical and simulation methods......Page 213
2 Simulations details......Page 214
3 Initial adsorption stage in the dielectric medium......Page 217
4 Final adsorption stage by molecular dynamics in the dielectric medium......Page 219
5 Kinetics of surface spreading......Page 221
6 Hydration of the adsorbed protein fragments......Page 224
7 Conclusions and outlook to future work......Page 225
Introduction......Page 229
1.1 Molecular simulations......Page 232
1.2 Dynamic Field Theory......Page 237
2.1 Mapping of simulation and field theory length scales......Page 239
2.2 Sphere/substrate interactions......Page 241
2.3 Two particle systems......Page 243
3 Ordering kinetics in a LC-based biosensor......Page 248
4 Conclusion......Page 253
Introduction......Page 256
1.1 A Gaussian chain in a harmonic potential......Page 258
1.2 The two-dimensional network......Page 261
1.3 Numerical results......Page 263
2.1 The model......Page 264
2.2 The transfer matrix......Page 265
2.3 Statistical population of loops and bridges......Page 267
2.4 Free energy, elastic forces and moduli......Page 270
3 Conclusions......Page 273
13 Rotation and deformation of polymer molecules in solutions subjected to a shear flow......Page 276
Introduction......Page 277
1 Angular Velocity and Deformation......Page 278
2 A Simple Model......Page 280
3 Rotation and Deformation......Page 281
4 Shear-Induced Chaotic Behavior and Periodic Orbits......Page 291
5 Other Thermostats......Page 295
6 Concluding Remarks......Page 298
Introduction......Page 301
1.1 Relaxation equation for the alignment tensor......Page 304
1.2 Constitutive relation for the pressure tensor......Page 307
1.3 Scaled variables: alignment tensor and relevant parameters......Page 308
1.5 Basis tensors and component notation......Page 311
1.6 Characteristic solutions for the orientational dynamics......Page 313
2.1 Solutions for imposed shear rate and shear stress......Page 314
2.3 Tumbling nematic......Page 317
2.4 Nonzero k......Page 324
3.1 General remarks, flow aligned state......Page 326
3.3 Tumbling......Page 327
3.4 Kayaking-wagging......Page 328
3.5 Chaotic behavior......Page 329
4 Conclusions......Page 331
Introduction......Page 340
1.1 Types of parallel machine......Page 341
1.3 Typical parallel programs for distributed memory machine......Page 342
1.4 The global sum operation......Page 343
1.5 Pointers to successful parallelisation......Page 344
2.2 Application to atomic simulation......Page 345
2.4 A practical example for a Gay. Berne liquid crystal......Page 347
2.5 Extension to macromolecular systems......Page 350
3.2 The force evaluation strategy......Page 351
3.3 Integration and reallocation......Page 354
3.5 Extension to macromolecular systems......Page 355
4.1 Why does standard Monte Carlo perform so badly?......Page 357
4.3 Parallel configurational-bias Monte Carlo......Page 358
4.4 Multi-move Monte Carlo......Page 359
4.6 Parallel tempering......Page 360
5 Summary......Page 361
C......Page 365
M......Page 366
R......Page 367
Z......Page 368