This book provides a concise description of a variety of simulation methods to model soft matter with a particular focus on polymeric systems. Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modeling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterize models.
Bringing together all these modeling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modeling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics, and chemists and chemical engineers interested in learning about simulation methods for soft materials such as polymers, surfactants, and colloids.
This is the first volume to publish in Elsevier's Methods in Molecular and Materials Modelling book series, curated by Sir Richard Catlow.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Copyright - p. iv 6. Contributors - p. ix 7. Foreword - p. xiii 8. Preface - p. xv 9. Part One: Soft matter modeling methods - p. P1 10. 1: Using dissipative particle dynamics to model polymeric systems - p. 3 11. 2: Self-consistent field theory and field theoretic simulations for predicting microphase separation in block copolymers - p. 37 12. 3: Simulations of colloidal systems - p. 71 13. 4: Modeling of polyelectrolytes - p. 127 14. 5: Capturing atomistic dynamics of macromolecules via coarse-grained modeling - p. 155 15. 6: Mixing atoms and coarse-grained beads in modeling polymers - p. 183 16. Part Two: Applications - p. P2 17. 7: Monte Carlo simulations of packings of colloidal systems - p. 223 18. 8: Insights into morphology and ion transport from simulations of ionic polymers - p. 261 19. 9: Molecular dynamics simulation of semiconducting polymers - p. 291 20. 10: The fascinating behavior of polymers at interfaces via molecular dynamics simulations - p. 319 21. 11: Polymer field theory calculations of grafted nanoparticles - p. 351 22. 12: Nanocomposites: applying MD to determine polymer structure and dynamics in the presence of nanoparticles - p. 375 23. 13: Free volume elements in polymer membranes: theory, characterization, functional significance, and design strategy - p. 399 24. 14: Polymer composites modeling in the tire industry - p. 427 25. Index - p. 453
This book provides a concise description of a variety of simulation methods to model soft matter with a particular focus on polymeric systems. Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modeling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterize models.
Bringing together all these modeling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modeling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics, and chemists and chemical engineers interested in learning about simulation methods for soft materials such as polymers, surfactants, and colloids.
This is the first volume to publish in Elsevier's Methods in Molecular and Materials Modelling book series, curated by Sir Richard Catlow.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Copyright - p. iv 6. Contributors - p. ix 7. Foreword - p. xiii 8. Preface - p. xv 9. Part One: Soft matter modeling methods - p. P1 10. 1: Using dissipative particle dynamics to model polymeric systems - p. 3 11. 2: Self-consistent field theory and field theoretic simulations for predicting microphase separation in block copolymers - p. 37 12. 3: Simulations of colloidal systems - p. 71 13. 4: Modeling of polyelectrolytes - p. 127 14. 5: Capturing atomistic dynamics of macromolecules via coarse-grained modeling - p. 155 15. 6: Mixing atoms and coarse-grained beads in modeling polymers - p. 183 16. Part Two: Applications - p. P2 17. 7: Monte Carlo simulations of packings of colloidal systems - p. 223 18. 8: Insights into morphology and ion transport from simulations of ionic polymers - p. 261 19. 9: Molecular dynamics simulation of semiconducting polymers - p. 291 20. 10: The fascinating behavior of polymers at interfaces via molecular dynamics simulations - p. 319 21. 11: Polymer field theory calculations of grafted nanoparticles - p. 351 22. 12: Nanocomposites: applying MD to determine polymer structure and dynamics in the presence of nanoparticles - p. 375 23. 13: Free volume elements in polymer membranes: theory, characterization, functional significance, and design strategy - p. 399 24. 14: Polymer composites modeling in the tire industry - p. 427 25. Index - p. 453
