Book contents
- Frontmatter
- Dedication
- Contents
- Preface
- 1 Phases and Mesophases
- 2 Phase Transitions
- 3 Order Parameters
- 4 Distributions
- 5 Particle–Particle Interactions
- 6 Dynamics and Dynamical Properties
- 7 Molecular Theories
- 8 Monte Carlo Methods
- 9 The Molecular Dynamics Method
- 10 Lattice Models
- 11 Molecular Simulations
- 12 Atomistic Simulations
- Appendix A A Modicum of Linear Algebra
- Appendix B Tensors and Rotations
- Appendix C Taylor Series
- Appendix D The Dirac Delta Function
- Appendix E Fourier Series and Transforms
- Appendix F Wigner Rotation Matrices and Angular Momentum
- Appendix G Molecular and Mesophase Symmetry
- Appendix H Quaternions and Rotations
- Appendix I Nuclear Magnetic Resonance
- Appendix J X-ray Diffraction
- Appendix K Stochastic Processes
- Appendix L Simulating Polarized Optical Microscopy Textures
- Appendix M Units and Conversion Factors
- Appendix N Acronyms and Symbols
- References
- Index
12 - Atomistic Simulations
Published online by Cambridge University Press: 21 July 2022
Book contents
- Frontmatter
- Dedication
- Contents
- Preface
- 1 Phases and Mesophases
- 2 Phase Transitions
- 3 Order Parameters
- 4 Distributions
- 5 Particle–Particle Interactions
- 6 Dynamics and Dynamical Properties
- 7 Molecular Theories
- 8 Monte Carlo Methods
- 9 The Molecular Dynamics Method
- 10 Lattice Models
- 11 Molecular Simulations
- 12 Atomistic Simulations
- Appendix A A Modicum of Linear Algebra
- Appendix B Tensors and Rotations
- Appendix C Taylor Series
- Appendix D The Dirac Delta Function
- Appendix E Fourier Series and Transforms
- Appendix F Wigner Rotation Matrices and Angular Momentum
- Appendix G Molecular and Mesophase Symmetry
- Appendix H Quaternions and Rotations
- Appendix I Nuclear Magnetic Resonance
- Appendix J X-ray Diffraction
- Appendix K Stochastic Processes
- Appendix L Simulating Polarized Optical Microscopy Textures
- Appendix M Units and Conversion Factors
- Appendix N Acronyms and Symbols
- References
- Index
Summary
This chapter provides a state-of-the-art summary of atomistic simulations illustrating their ability to predict, often within experimental error, physical properties, morphologies and phase transition temperatures for low-molar-mass thermotropics, like the cyano-biphenyls so commonly used in experiment. An illustration of current achievements for various thermotropic liquid crystals (based on rod-like and disc-like mesogens) is given. Selected results for phospholipid based lyotropics (micelles and membranes) are also shown.
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- Liquid Crystals and Their Computer Simulations , pp. 487 - 536Publisher: Cambridge University PressPrint publication year: 2022