Dissipative Particle Dynamics: Fundamentals and Applications in Soft Matter Science and Engineering comprehensively presents the fundamentals of dissipative particle dynamics (DPD) theoretical formulations and computational strategies, providing practical guidance on the application of DPD models to various colloidal and interfacial phenomena involving phase separations, self-assembly and transport in complex fluids, polymeric, surfactant, nanoparticle, and biological systems. In addition, the book contains instructive advice on efficient implementation of the DPD models in open-source computational packages. Since the introduction of the principles of DPD methodology, multiple efforts have been made to improve the computational basis of DPD, and to devise advanced versions and modifications. There are numerous research papers on this topic, but no books until now. Readers will find this to be a comprehensive reference source of multifaceted, interdisciplinary applications that provides practical guidance for efficient computational implementation.
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. Preface - p. xi 7. Part I. Mesoscale landscape of complex materials - p. P1 8. 1. The mesoscale landscape of soft matter - p. 3 9. 2. Multiscale simulations - p. 11 10. Part II. DPD fundamentals - p. P2 11. 3. DPD foundations - p. 39 12. 4. Advanced DPD formulations - p. 53 13. 4.1 Smoothed dissipative particle dynamics - p. 53 14. 4.2 Fluid particle model - p. 60 15. 4.3 Many body DPD - p. 61 16. 4.4 Modeling heat flow: DPD with energy conservation - p. 62 17. 4.5 Reactive DPD approaches - p. 64 18. 4.6 Bottom-up DPD approaches - p. 67 19. 4.7 Customized DPD constructs - p. 69 20. 5. Boundary conditions in DPD models - p. 81 21. 6. Parametrization of DPD coarse-grained systems - p. 89 22. 6.1 Method of Groot and Warren - p. 89 23. 6.2 Parametrizing bonded interactions - p. 98 24. 6.3 Matching infinite dilution activity coefficients - p. 101 25. 6.4 DPD with variable bead volumes - p. 104 26. 6.5 Extensions of the GW approach - p. 106 27. 6.6 Parameterization based on water-octanol partition coefficients - p. 109 28. 6.7 Electrostatic interactions in DPD - p. 111 29. 6.8 Implicit solvent DPD - p. 114 30. 6.9 Ab initio and MARTINI-based methods - p. 118 31. 6.10 Machine learning methods in DPD models - p. 118 32. Part III. DPD applications - p. P3 33. 7. Multiphase systems - p. 131 34. 8. Surfactant solutions - p. 139 35. 9. Polymer solutions and melts - p. 161 36. 9.1 Theoretical models - p. 161 37. 9.2 DPD modeling of polymer solutions - p. 170 38. 9.3 DPD modeling of polymer melts - p. 181 39. 10. Block copolymers - p. 191 40. 11. Polymer brushes - p. 209 41. 12. Polyelectrolyte solutions and polymer–metal complexes - p. 231 42. 13. Polyelectrolyte membranes - p. 255 43. 14. Nanoparticle systems - p. 275 44. 15. Lipid membranes - p. 293 45. 16. Colloidal suspensions - p. 309 46. 17. Biological systems - p. 323 47. Part IV. Implementation of DPD models for high- performance computing - p. P4 48. 18. Running DPD simulations - p. 335 49. Part V. DPD in a nutshell - p. P5 50. 19. Conclusions: DPD in a nutshell - p. 359 51. List of Abbreviations - p. 367 52. Index - p. 371
Dissipative Particle Dynamics: Fundamentals and Applications in Soft Matter Science and Engineering comprehensively presents the fundamentals of dissipative particle dynamics (DPD) theoretical formulations and computational strategies, providing practical guidance on the application of DPD models to various colloidal and interfacial phenomena involving phase separations, self-assembly and transport in complex fluids, polymeric, surfactant, nanoparticle, and biological systems. In addition, the book contains instructive advice on efficient implementation of the DPD models in open-source computational packages. Since the introduction of the principles of DPD methodology, multiple efforts have been made to improve the computational basis of DPD, and to devise advanced versions and modifications. There are numerous research papers on this topic, but no books until now. Readers will find this to be a comprehensive reference source of multifaceted, interdisciplinary applications that provides practical guidance for efficient computational implementation.
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. Preface - p. xi 7. Part I. Mesoscale landscape of complex materials - p. P1 8. 1. The mesoscale landscape of soft matter - p. 3 9. 2. Multiscale simulations - p. 11 10. Part II. DPD fundamentals - p. P2 11. 3. DPD foundations - p. 39 12. 4. Advanced DPD formulations - p. 53 13. 4.1 Smoothed dissipative particle dynamics - p. 53 14. 4.2 Fluid particle model - p. 60 15. 4.3 Many body DPD - p. 61 16. 4.4 Modeling heat flow: DPD with energy conservation - p. 62 17. 4.5 Reactive DPD approaches - p. 64 18. 4.6 Bottom-up DPD approaches - p. 67 19. 4.7 Customized DPD constructs - p. 69 20. 5. Boundary conditions in DPD models - p. 81 21. 6. Parametrization of DPD coarse-grained systems - p. 89 22. 6.1 Method of Groot and Warren - p. 89 23. 6.2 Parametrizing bonded interactions - p. 98 24. 6.3 Matching infinite dilution activity coefficients - p. 101 25. 6.4 DPD with variable bead volumes - p. 104 26. 6.5 Extensions of the GW approach - p. 106 27. 6.6 Parameterization based on water-octanol partition coefficients - p. 109 28. 6.7 Electrostatic interactions in DPD - p. 111 29. 6.8 Implicit solvent DPD - p. 114 30. 6.9 Ab initio and MARTINI-based methods - p. 118 31. 6.10 Machine learning methods in DPD models - p. 118 32. Part III. DPD applications - p. P3 33. 7. Multiphase systems - p. 131 34. 8. Surfactant solutions - p. 139 35. 9. Polymer solutions and melts - p. 161 36. 9.1 Theoretical models - p. 161 37. 9.2 DPD modeling of polymer solutions - p. 170 38. 9.3 DPD modeling of polymer melts - p. 181 39. 10. Block copolymers - p. 191 40. 11. Polymer brushes - p. 209 41. 12. Polyelectrolyte solutions and polymer–metal complexes - p. 231 42. 13. Polyelectrolyte membranes - p. 255 43. 14. Nanoparticle systems - p. 275 44. 15. Lipid membranes - p. 293 45. 16. Colloidal suspensions - p. 309 46. 17. Biological systems - p. 323 47. Part IV. Implementation of DPD models for high- performance computing - p. P4 48. 18. Running DPD simulations - p. 335 49. Part V. DPD in a nutshell - p. P5 50. 19. Conclusions: DPD in a nutshell - p. 359 51. List of Abbreviations - p. 367 52. Index - p. 371
