Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs, Second Edition introduces the three major software packages essential for the molecular dynamics simulation of nanocomposites, providing detailed instructions on utilizing each. This content is accompanied by real-world examples that illustrate when each should be applied. Numerous case studies demonstrate how each software package predicts various properties of nanocomposites, encompassing metal-matrix, polymer-matrix, and ceramic-matrix based nanocomposites. Explored properties include mechanical, thermal, optical, and electrical characteristics. This is a valuable resource for students, researchers, and scientists working in the field of molecular dynamics simulation.
All chapters have been fully updated to reflect the latest developments in the field, and this new edition has been enriched with additional chapters covering Al composites, machine learning, polymer coatings, and graphene-based materials and carbon nanotubes.
1. Chapter 1. Introduction to molecular dynamics - p. 1 2. Chapter 2. Overview of BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 43 3. Chapter 2.1 Overview of BIOVIA Materials Studio - p. 44 4. 2.1.1 Modules - p. 44 5. 2.1.2 Simulation strategy - p. 48 6. 2.1.3 Case studies - p. 53 7. Chapter 2.2 Overview of LAMMPS - p. 62 8. 2.2.1 Introduction to LAMMPS - p. 62 9. 2.2.2 Anatomy of a nanomechanical system - p. 62 10. 2.2.3 Internal working of LAMMPS calculations - p. 62 11. 2.2.4 Methodology of MD simulation using LAMMPS - p. 63 12. 2.2.5 Development of the unit cell model of polymeric nanocomposite - p. 63 13. 2.2.6 Setting the conditions of simulation - p. 66 14. 2.2.7 Structural properties - p. 67 15. 2.2.8 Stress–strain behavior - p. 68 16. 2.2.9 Stress relaxation - p. 68 17. 2.2.10 LAMMPS input file - p. 70 18. 2.2.11 LAMMPS output file - p. 73 19. Chapter 2.3 Overview of GROMACS - p. 76 20. 2.3.1 Introduction - p. 76 21. 2.3.2 Working principle of GROMACS - p. 78 22. 2.3.3 Computational chemistry and molecular modeling - p. 79 23. 2.3.4 Algorithms - p. 83 24. 2.3.5 Molecular dynamics - p. 85 25. 2.3.6 Compute forces - p. 91 26. 2.3.7 The leapfrog integrator - p. 92 27. 2.3.8 The velocity Verlet integrator - p. 93 28. 2.3.9 Reversible integrators: The Trotter decomposition - p. 93 29. 2.3.10 Temperature coupling - p. 94 30. 2.3.11 Pressure coupling - p. 99 31. 2.3.12 The complete update algorithm - p. 102 32. 2.3.13 Output step - p. 102 33. 2.3.14 Advantage and functional characteristics - p. 102 34. 2.3.15 Application of GROMACS - p. 104 35. Chapter 3. Molecular dynamics simulation of metal matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 109 36. Chapter 4. Molecular dynamics simulation of polymer–matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 151 37. Chapter 4.1 Molecular dynamics simulation of carbon nanotubes and polymer/carbon nanotube composites - p. 152 38. 4.1.1 Introduction - p. 152 39. 4.1.2 Layout - p. 152 40. 4.1.3 Total potential energies and interatomic forces - p. 153 41. 4.1.4 Stiffness of SWCNTS - p. 155 42. 4.1.5 Damping of SWCNTs - p. 160 43. 4.1.6 Thermal conductivity of SWCNTs - p. 163 44. 4.1.7 Results and discussion - p. 165 45. 4.1.8 MD simulation of polymer/CNT composites - p. 181 46. 4.1.9 Conclusions - p. 197 47. Chapter 4.2 Molecular dynamics simulation of functionalized SWCNT/polymer composites using LAMMPS - p. 201 48. 4.2.1 Introduction - p. 201 49. 4.2.2 Molecular dynamics simulation - p. 204 50. 4.2.3 Results and discussion - p. 210 51. 4.2.4 Conclusion - p. 230 52. Chapter 4.3 Prediction of tribological properties of carbon nanotube–reinforced natural rubber composites using GROMACS - p. 233 53. 4.3.1 Introduction - p. 233 54. 4.3.2 Materials and methods - p. 234 55. 4.3.3 Results and discussion - p. 236 56. 4.3.4 Conclusion - p. 242 57. Chapter 5. Molecular dynamics simulation of ceramic matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 245 58. Chapter 6. Scripting in molecular dynamics - p. 281 59. Chapter 7. Applications of BIOVIA Materials Studio, LAMMPS, and GROMACS in various fields of science and engineering - p. 353 60. Chapter 8. Molecular dynamics modeling of 2D materials - p. 367 61. Chapter 9. Vibrational behavior of carbon nanotubes and graphene - p. 435 62. Chapter 10. Wear of CNT-reinforced Al composites - p. 459 63. Chapter 11. Machine learning and molecular dynamics - p. 473 64. Chapter 12. Polymer coatings of metallic substrate - p. 483 65. Chapter 13. Modeling of graphene oxide and its composites - p. 505 66. Chapter 14. Effect of functionalization and defects in CNT on mechanical properties and creep behavior of nitrile–butadiene rubber composites - p. 523 67. Chapter 15. The effect of chirality and defects on mechanical properties of carbon nanotube–reinforced polycarbonate composites - p. 547 68. Chapter 16. Structure of nanomaterials - p. 567 69. Chapter 17. Machine learning with MD - p. 581 70. Chapter 18. Applications of MD in different fields - p. 609 71. Index - p. 613
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs, Second Edition introduces the three major software packages essential for the molecular dynamics simulation of nanocomposites, providing detailed instructions on utilizing each. This content is accompanied by real-world examples that illustrate when each should be applied. Numerous case studies demonstrate how each software package predicts various properties of nanocomposites, encompassing metal-matrix, polymer-matrix, and ceramic-matrix based nanocomposites. Explored properties include mechanical, thermal, optical, and electrical characteristics. This is a valuable resource for students, researchers, and scientists working in the field of molecular dynamics simulation.
All chapters have been fully updated to reflect the latest developments in the field, and this new edition has been enriched with additional chapters covering Al composites, machine learning, polymer coatings, and graphene-based materials and carbon nanotubes.
1. Chapter 1. Introduction to molecular dynamics - p. 1 2. Chapter 2. Overview of BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 43 3. Chapter 2.1 Overview of BIOVIA Materials Studio - p. 44 4. 2.1.1 Modules - p. 44 5. 2.1.2 Simulation strategy - p. 48 6. 2.1.3 Case studies - p. 53 7. Chapter 2.2 Overview of LAMMPS - p. 62 8. 2.2.1 Introduction to LAMMPS - p. 62 9. 2.2.2 Anatomy of a nanomechanical system - p. 62 10. 2.2.3 Internal working of LAMMPS calculations - p. 62 11. 2.2.4 Methodology of MD simulation using LAMMPS - p. 63 12. 2.2.5 Development of the unit cell model of polymeric nanocomposite - p. 63 13. 2.2.6 Setting the conditions of simulation - p. 66 14. 2.2.7 Structural properties - p. 67 15. 2.2.8 Stress–strain behavior - p. 68 16. 2.2.9 Stress relaxation - p. 68 17. 2.2.10 LAMMPS input file - p. 70 18. 2.2.11 LAMMPS output file - p. 73 19. Chapter 2.3 Overview of GROMACS - p. 76 20. 2.3.1 Introduction - p. 76 21. 2.3.2 Working principle of GROMACS - p. 78 22. 2.3.3 Computational chemistry and molecular modeling - p. 79 23. 2.3.4 Algorithms - p. 83 24. 2.3.5 Molecular dynamics - p. 85 25. 2.3.6 Compute forces - p. 91 26. 2.3.7 The leapfrog integrator - p. 92 27. 2.3.8 The velocity Verlet integrator - p. 93 28. 2.3.9 Reversible integrators: The Trotter decomposition - p. 93 29. 2.3.10 Temperature coupling - p. 94 30. 2.3.11 Pressure coupling - p. 99 31. 2.3.12 The complete update algorithm - p. 102 32. 2.3.13 Output step - p. 102 33. 2.3.14 Advantage and functional characteristics - p. 102 34. 2.3.15 Application of GROMACS - p. 104 35. Chapter 3. Molecular dynamics simulation of metal matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 109 36. Chapter 4. Molecular dynamics simulation of polymer–matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 151 37. Chapter 4.1 Molecular dynamics simulation of carbon nanotubes and polymer/carbon nanotube composites - p. 152 38. 4.1.1 Introduction - p. 152 39. 4.1.2 Layout - p. 152 40. 4.1.3 Total potential energies and interatomic forces - p. 153 41. 4.1.4 Stiffness of SWCNTS - p. 155 42. 4.1.5 Damping of SWCNTs - p. 160 43. 4.1.6 Thermal conductivity of SWCNTs - p. 163 44. 4.1.7 Results and discussion - p. 165 45. 4.1.8 MD simulation of polymer/CNT composites - p. 181 46. 4.1.9 Conclusions - p. 197 47. Chapter 4.2 Molecular dynamics simulation of functionalized SWCNT/polymer composites using LAMMPS - p. 201 48. 4.2.1 Introduction - p. 201 49. 4.2.2 Molecular dynamics simulation - p. 204 50. 4.2.3 Results and discussion - p. 210 51. 4.2.4 Conclusion - p. 230 52. Chapter 4.3 Prediction of tribological properties of carbon nanotube–reinforced natural rubber composites using GROMACS - p. 233 53. 4.3.1 Introduction - p. 233 54. 4.3.2 Materials and methods - p. 234 55. 4.3.3 Results and discussion - p. 236 56. 4.3.4 Conclusion - p. 242 57. Chapter 5. Molecular dynamics simulation of ceramic matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 245 58. Chapter 6. Scripting in molecular dynamics - p. 281 59. Chapter 7. Applications of BIOVIA Materials Studio, LAMMPS, and GROMACS in various fields of science and engineering - p. 353 60. Chapter 8. Molecular dynamics modeling of 2D materials - p. 367 61. Chapter 9. Vibrational behavior of carbon nanotubes and graphene - p. 435 62. Chapter 10. Wear of CNT-reinforced Al composites - p. 459 63. Chapter 11. Machine learning and molecular dynamics - p. 473 64. Chapter 12. Polymer coatings of metallic substrate - p. 483 65. Chapter 13. Modeling of graphene oxide and its composites - p. 505 66. Chapter 14. Effect of functionalization and defects in CNT on mechanical properties and creep behavior of nitrile–butadiene rubber composites - p. 523 67. Chapter 15. The effect of chirality and defects on mechanical properties of carbon nanotube–reinforced polycarbonate composites - p. 547 68. Chapter 16. Structure of nanomaterials - p. 567 69. Chapter 17. Machine learning with MD - p. 581 70. Chapter 18. Applications of MD in different fields - p. 609 71. Index - p. 613
