Multiscale modeling of the polymer - Silica surface interaction: From atomistic to mesoscopic simulations

Journal of Physical Chemistry C

Volumn 119, Issue 9, 2015, Pages 4817-4826

  Maurel, G ^a,b   Goujon, F ^b   Schnell, B ^a   Malfreyt, P ^b  

^a Michelin   (France)

^b ICCF   (France)

Author keywords

[No Author keywords available]

Indexed keywords

GRAFTING (CHEMICAL); POLYBUTADIENES; SUPERCONDUCTING MATERIALS;

ATOMISTIC SIMULATIONS; BOTTOM UP APPROACH; DYNAMICAL PROPERTIES; GRAFTING DENSITIES; MESOSCOPIC SIMULATION; MULTI-SCALE MODELING; SEPARATION DISTANCES; SURFACE COVERAGES;

SILICA;

EID: 84924180094     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510979d     Document Type: Article

References (90)

1. Boven, G.; Folkersma, R.; Challa, G.; Schouten, A. J.; Bosma, M. Polymer-Filler Interactions in Poly(vinyl chloride) Filled With Glass Beads: Effect of Grafted Poly(methyl methacrylate) Polymer 1992, 33, 83-88
2. Witten, T. A.; Rubinstein, M.; Colby, R. H. Reinforcement of Rubber by Fractal Aggregates J. Phys. II 1993, 3, 367-383
3. Tsagaropoulos, G.; Eisenberg, A. Dynamic Mechanical Study of the Factors Affecting the Two Glass Transition Behavior of Filled Polymers. Similarities and Differences with Random Ionomers Macromolecules 1995, 28, 6067-6077
4. Wypych, G. Handbook of Fillers; ChemTec Publishing: Toronto, 1999.
5. Leblanc, J. L. Rubber-Filler Interactions and Rheological Properties in Filled Compounds Prog. Polym. Sci. 2002, 27, 627-687
6. Guyard, A.; Persello, J.; Boisvert, J. P.; Cabane, B. Relationship Between the Polymer/Silica Interaction and Properties of Silica Composite Materials J. Polym. Sci., Part B: Polym. Phys. 2006, 44, 1134-1146
7. Jouault, N.; Vallat, P.; Dalmas, F.; Said, S.; Jestin, J.; Boué, F. Well-Dispersed Fractal Aggregates as Filler in Polymer-Silica Nanocomposites: Long-Range Effects in Rheology Macromolecules 2009, 42, 2031-2040
8. Harton, S. E.; Anurag, S. K.; Yang, H.; Koga, T.; Hicks, K.; Lee, H.; Mijovic, J.; Liu, M.; Vallery, R. S.; Gidley, D. W. Immobilized Polymer Layers on Spherical Nanoparticles Macromolecules 2010, 43, 3415-3421
9. Guth, E. Theory of Filler Reinforcement J. Appl. Phys. 1945, 16, 20-25
10. Klüppel, M.; Heinrich, G. Fractal Structures in Carbon Black Reinforced Rubbers Rubber Chem. Technol. 1995, 68, 623-651
11. Melé, P.; Marceau, S.; Brown, D.; de Puydt, Y.; Albérola, N. D. Reinforcement Effects in Fractal-Structure-Filled Rubber Polymer 2002, 43, 5577-5586
12. Cassagnau, P. Payne Effect and Shear Elasticity of Silica-Filled Polymers in Concentrated Solutions and in Molten State Polymer 2003, 44, 2455-2462
13. Botti, A.; Pyckhout-Hintzena, W.; Richter, D.; Urban, V.; Straube, E. A Microscopic Look at the Reinforcement of Silica-Filled Rubbers J. Chem. Phys. 2006, 124, 174908
14. Dalmas, F.; Cavaillé, J.; Gauthier, C.; Chazeau, L.; Dendievel, R. Viscoelastic Behavior and Electrical Properties of Flexible Nanofiber Filled Polymer Nanocomposites. Influence of Processing Conditions Compos. Sci. Technol. 2007, 67, 829-839
15. Harmandaris, V. A.; Daoulas, K. C.; Mavrantzas, V. G. Molecular Dynamics Simulation of a Polymer Melt/Solid Interface: Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite Macromolecules 2005, 38, 5796-5809
16. Daoulas, K. C.; Harmandaris, V. A.; Mavrantzas, V. G. Detailed Atomistic Simulation of a Polymer Melt/Solid Interface: Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite Macromolecules 2005, 38, 5780-5795
17. Bogoslovov, R. B.; Roland, C. M.; Ellis, A. R.; Randall, A. M.; Robertson, C. G. Effect of Silica Nanoparticles on the Local Segmental Dynamics in Poly(vinyl acetate) Macromolecules 2008, 41, 1289-1296
18. Klonos, P.; Panagopoulou, A.; A. Kyritsis, L. B.; Peoglos, V.; Pissis, P. Comparative Studies on Effects of Silica and Titania Nanoparticles on Crystallization and Complex Segmental Dynamics in Poly(dimethylsiloxane) Polymer 2010, 51, 5490-5499
19. Fragiadakis, D.; Bokobza, L.; Pissis, P. Dynamics Near the Filler Surface in Natural Rubber-Silica Nanocomposites Polymer 2011, 52, 3175-3182
20. Ndoro, T. V. M; Voyiatzis, E.; Ghanbari, A.; Theodorou, D. N.; Böhm, M. C.; Müller-Plathe, F. Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations Macromolecules 2011, 44, 2316-2327
21. Ghanbari, A.; Ndoro, T. V.; Leroy, F.; Rahimi, M.; C.Böhm, M.; Müller-Plathe, F. Interphase Structure in Silica-Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study Macromolecules 2012, 45, 572-584
22. Li, Y.; Tang, S.; Abberton, B. C.; Kröger, M.; Burkhart, C.; Jiang, B.; Papakonstantopoulos, G. J.; Poldneff, M.; Liu, W. K. A Predictive Multiscale Computational Framework for Viscoelastic Properties of Linear Polymers Polymer 2012, 53, 5935-5952
23. Li, Y.; Kröger, M.; Liu, W. K. Nanoparticle Effect on the Dynamics of Polymer Chains and Their Entanglement Network Phys. Rev. Lett. 2012, 109, 118001
24. Li, Y.; Kröger, M.; Liu, W. K. Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites Macromolecules 2012, 45, 2099-2112
25. Ndoro, T. V. M; Böhm, M. C.; Muller-Plathe, F. Interface and Interphase Dynamics of Polystyrene Chains Near Grafted and Ungrafted Silica Nanoparticles Macromolecules 2012, 45, 171-179
26. Johnston, K.; Harmandaris, V. Hierarchical Simulations of Hybrid Polymer-Solid Materials Soft Matter 2013, 9, 6696-6710
27. Johnston, K.; Harmandaris, V. Hierarchical Multiscale Modeling of Polymer-Solid Interfaces: Atomistic to Coarse-Grained Description and Structural and Conformational Properties of Polystyrene-Gold Systems Macromolecules 2013, 46, 5741-5750
28. Larin, S. V.; Falkovich, S. G.; Nazarychev, V. M.; Gurtovenko, A. A.; Lyulinc, A. V.; Lyulin, S. V. Molecular-Dynamics Simulation of Polyimide Matrix Pre-crystallization Near the Surface of a Single-Walled Carbon Nanotube RSC Adv. 2014, 4, 830-844
29. Starr, F. W.; Schroder, T. B.; Glotzer, S. C. Molecular Dynamics Simulation of a Polymer Melt with a Nanoscopic Particle Macromolecules 2002, 35, 4481-4492
30. Starr, F. W.; Schroder, T. B.; Glotzer, S. C. Effects of a Nano-Sized Filler on the Structure and Dynamics of a Simulated Polymer Melt and the Relationship to Ultra-Thin Films Phys. Rev. E 2001, 64, 021802
31. Qian, H. J.; Carbone, P.; Chen, X.; Karimi-Varzaneh, H. A.; Liew, C. C.; Müller-Plathe, F. Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and their Mixtures Macromolecules 2008, 41, 9919-9929
32. Qian, H. J.; Liew, C. C.; Müller-Plathe, F. Effective Control of the Transport Coefficients of a Coarse-Grained Liquid and Polymer Models Using the Dissipative Particle Dynamics and Lowe-Andersen Equations of Motion Phys. Chem. Chem. Phys. 2009, 11, 1962-1969
33. Maurel, G.; Schnell, B.; Goujon, F.; Couty, M.; Malfreyt, P. Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers J. Chem. Theory. Comput. 2012, 8, 4570-4579
34. Li, Y.; Abberton, B. C.; Kröger, M.; Liu, W. K. Challenges in Multiscale Modeling of Polymer Dynamics Polymers 2013, 5, 751-832
35. Grest, G. S.; Kremer, K. Molecular Dynamics Simulation for Polymers in the Presence of a Heat Bath Phys. Rev. A 1986, 33, 3628-3631
36. Baumgärter, A.; Binder, K. Dynamics of Entangled Polymer Melts: A Computer Simulation J. Chem. Phys. 1981, 75, 2994-3005
37. Binder, K., Ed. Computational Modelling of Polymers; M. Dekker: New-York, 1992.
38. Grest, G. S. Computer Simulations of Shear and Friction Between Polymer Brushes Curr. Opin. Colloid Interface Sci. 1997, 2, 271-277
39. Kremer, K.; Grest, G. S. Dynamics of Entangled Linear Polymer Melts: a Molecular-Dynamics Simulation J. Chem. Phys. 1990, 92, 5057-5086
40. Kreer, T.; Muser, M. H.; Binder, K.; Klein, J. Frictional Drag Mechanisms between Polymer-Bearing Surfaces Langmuir 2001, 17, 7804-7813
41. Padding, J. T.; Briels, W. Uncrossability Constraints in Mesoscopic Polymer Melt Simulations: Non-Rouse Behavior of C120H242 J. Chem. Phys. 2001, 115, 2846-2859
42. Padding, J. T.; Briels, W. J. Time and Length Scales of Polymer Melts Studied by Coarse-Grained Molecular Dynamics Simulations J. Chem. Phys. 2002, 117, 925-943
43. Groot, R. D.; Rabone, K. L. Mesoscopic Simulation of Cell Membrane Damage, Morphology Change and Rupture by Nonionic Surfactants Biophys. J. 2001, 81, 725-736
44. Ghoufi, A.; Malfreyt, P. Mesoscale Modeling of the Water Liquid-Vapor Interface: A Surface Tension Calculation Phys. Rev. E 2011, 83, 051601
45. Ghoufi, A.; Malfreyt, P. Coarse Grained Simulations of the Electrolytes at the Water-Air Interface from Many Body Dissipative Particle Dynamics J. Chem. Theory Comput. 2012, 8, 787-791
46. Spyriouni, T.; Tzoumanekas, C.; Theodorou, D.; Müller-Plathe, F.; Milano, G. Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts: Structure, Thermodynamic Properties, Chain Conformation, and Entanglements Macromolecules 2007, 40, 3876-3885
47. Harmandis, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K. Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations Macromolecules 2006, 39, 6708-6719
48. Harmandis, V. A.; Kremer, K. Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations Macromolecules 2009, 42, 791-802
49. Mulder, T.; Harmandaris, V. A.; Lyulin, A. V.; van der Vegt, N. F. A.; Kremer, K.; Michels, M. A. J. Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation Macromolecules 2009, 42, 384-391
50. Trément, S.; Schnell, B.; Petitjean, L.; Couty, M.; Rousseau, B. Conservative and Dissipative Force Field for Simulation of Coarse-Grained Alkane Molecules: A Bottom-up Approach J. Chem. Phys. 2014, 140, 134113
51. Lu, L.; Dama, J. F.; Voth, G. A. Fitting Coarse-Grained Distribution Functions Through an Iterative Force-Matching Method J. Chem. Phys. 2013, 139, 121906
52. Kirkwood, J. G. Statistical Mechanics of Fluid Mixtures J. Chem. Phys. 1935, 3, 300-313
53. Reith, D.; Pütz, M.; Müller-Plathe, F. Deriving Effective Mesoscale Potentials From Atomistic Simulations J. Comput. Chem. 2003, 24, 1624-1636
54. Guerrault, X.; Rousseau, B.; Farago, J. Dissipative Particle Dynamics Simulations of Polymer Melts. I. Building Potential of Mean Force for Polyethylene and Cis-Polybutadiene J. Chem. Phys. 2004, 121, 6538-6546
55. Lahmar, F.; Rousseau, B. Influence of the Adjustable Parameters of the DPD on the Global and Local Dynamics of a Polymer Melt Polymer 2007, 48, 3584-3592
56. Lahmar, F.; Tzoumanekas, C.; Theodorou, D. N.; Rousseau, B. Onset of Entanglements Revisited. Dynamical Analysis Macromolecules 2009, 42, 7485-7494
57. Milano, G.; Müller-Plathe, F. Mapping Atomistic Simulations to Mesoscopic Models:? A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains J. Phys. Chem. B 2005, 109, 18608-18619
58. Carbone, P.; Negri, F.; Müller-Plathe, F. The Conformation of Amine- and Amide-Terminated Poly(Propylene Imine) Dendrimers as Investigated by Molecular Simulation Methods Macromolecules 2007, 40, 7044-7055
59. Bayramoglu, B.; Faller, R. Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion Macromolecules 2012, 45, 9205-9219
60. Eslami, H.; Muller-Plathe, F. How Thick is the Interphase in an Ultrathin Polymer Film? Coarse- Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene J. Phys. Chem. C 2013, 117, 5249-5257
61. Kacar, G.; Peters, E. A. J. F.; de With, G. Structure of a Thermoset Polymer Near an Alumina Substrate as Studied by Dissipative Particle Dynamics J. Phys. Chem. C 2012, 117, 19038-19047
62. Pandey, Y. N.; Brayton, A.; Burkhart, C.; Papakonstantopoulos, G. J.; Doxastakis, M. Multiscale Modeling of Polyisoprene on Graphite J. Chem. Phys. 2014, 140, 054908
63. Müller-Plathe, F. Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back ChemPhysChem 2002, 3, 754-769
64. Alexander, S. Adsorption of Chain Molecules with a Polar Head a Scaling Description J. Phys. (Paris) 1977, 38, 983-987
65. de Gennes, P. G. Conformations of Polymers Attached to an Interface Macromolecules 1980, 13, 1069-1075
66. de Gennes, P. G. Polymers at an interface: a simplified view Adv. Colloid Interface Sci. 1987, 27, 189-209
67. Naji, A.; Seidel, C.; Netz, R. R. Theoretical Approaches to Neutral and Charged Polymer Brushes Adv. Polym. Sci. 2006, 198, 149-183
68. Milner, S. T.; Witten, T. A.; Cates, M. E. Theory of the Grafted Polymer Brush Macromolecules 1988, 21, 2610-2619
69. Milner, S. T. Polymer Brushes Science 1991, 251, 905-914
70. Zhulina, E. B.; Wolterink, J. K.; Borisov, O. B. Screening Effects in a Polyelectrolyte Brush: Self-Consistent-Field Theory Macromolecules 2000, 33, 4945-4953
71. Borisov, O. V.; Zhulina, E. B.; Birshtein, T. M. Diagram of the States of a Grafted Polyelectrolyte Layer Macromolecules 1994, 27, 4795-4803
72. Daoulas, K. C.; Terzis, A. F.; Mavrantzas, V. G. Detailed Atomistic Monte Carlo Simulation of Grafted Polymer Melts. I. Thermodynamic and Conformational Properties J. Chem. Phys. 2002, 116, 11028-11038
73. Murat, M.; Grest, G. S. Interaction Between Grafted Polymeric Brushes: A Molecular-Dynamics Study Phys. Rev. Lett. 1989, 63, 1074-1077
74. Pastorino, G.; Binder, K.; Kreer, T.; Müller, M. Static and Dynamic Properties of the Interface between a Polymer Brush and a Melt of Identical Chains J. Chem. Phys. 2006, 124, 064902
75. Kritikos, G.; Terzis, A. F. Theoretical Study of Polymer Brushes by a New Numerical Mean Field Theory Polymer 2007, 48, 638-651
76. Ibergay, C.; Malfreyt, P.; Tildesley, D. J. Mesoscale Modeling of Polyelectrolyte Brushes with Salt J. Phys. Chem. B 2010, 114, 7274-7285
77. Goujon, F.; Malfreyt, P.; Tildesley, D. J. Interactions Between Polymer Brushes and a Polymer Solution: Mesoscale Modelling of the Structural and Frictional Properties Soft Matter 2010, 6, 3472-3481
78. Goujon, F.; Ghoufi, A.; Malfreyt, P.; Tildesley, D. J. Frictional Forces in Polyelectrolyte Brushes: Effects of Sliding Velocity, Solvent Quality and Salt Soft Matter 2012, 8, 4635-4644
79. Goujon, F.; Ghoufi, A.; Malfreyt, P.; Tildesley, D. J. The Kinetic Friction Coefficient of Neutral and Charged Polymer Brushes Soft Matter 2013, 9, 2966-2972
80. Taunton, H.; Toprakcioglu, C.; Fetters, L.; Klein, J. Forces between Surfaces Bearing Terminally Anchored Polymer-Chains in Good Solvents Nature 1998, 332, 712-714
81. Taunton, H. J.; Toprakcioglu, C.; Fetters, L. J.; Klein, J. Interactions between Surfaces Bearing End-Adsorbed Chains in a Good Solvent Macromolecules 1990, 23, 571-580
82. Zeghal, M.; Auroy, P.; Deloche, B. Local Uniaxial Order in a Grafted Polymer Melt via Deuterium NMR Phys. Rev. Lett. 1995, 75, 2140-2143
83. Zeghal, M.; Deloche, B.; Auroy, P. Chain Segment Ordering in Swollen Polymer Brushes: Deuterium NMR Investigations Macromolecules 1999, 32, 4947-4955
84. Maurel, G.; Schnell, B.; Goujon, F.; Couty, M.; Malfreyt, P. Prediction of Structural and Thermomechanical Properties of Polymers From Multiscale Simulations RSC Adv. 2014, 5, 14065-14073
85. Ibergay, C.; Malfreyt, P.; Tildesley, D. J. Electrostatic Interactions in Dissipative Particle Dynamics: Toward a Mesoscale Modeling of the Polyelectrolyte Brushes J. Chem. Theory. Comput. 2009, 5, 3245-3259
86. Armistead, C. G.; Tyler, A. J.; Hambleton, F. H.; Mitchell, S. A.; Hockey, J. A. Surface hydroxylation of silica J. Phys. Chem. 1969, 73, 3947-3953
87. Dugas, V.; Chevalier, Y. Surface hydroxylation and silane grafting on fumed and thermal silica J. Colloid Interface Sci. 2003, 264, 354-361
88. Irving, J. H.; Kirkwood, J. G. The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics J. Chem. Phys. 1950, 18, 817
89. Fetters, L. J.; Lohse, D. J.; Richter, D.; Witten, T. A.; Zirkel, A. Connection between Polymer Molecular Weight, Density, Chain Dimensions, and Melt Viscoelastic Properties Macromolecules 1994, 27, 4639-4647
90. Goujon, F.; Malfreyt, P.; Tildesley, D. J. Dissipative Particle Dynamics Simulations in the Grand Canonical Ensemble: Applications to Polymer Brushes ChemPhysChem 2004, 5, 457-464