Modeling free radical polymerization using dissipative particle dynamics

Polymer

Volumn 72, Issue , 2015, Pages 217-225

  Yong, Xin ^a   Kuksenok, Olga ^a   Balazs, Anna C ^a  

^a University of Pittsburgh   (United States)

Author keywords

Dissipative particle dynamics; Free radical polymerization; Polymer clay nanocomposite gels

Indexed keywords

ASSOCIATION REACTIONS; ATOM TRANSFER RADICAL POLYMERIZATION; CHAINS; CROSSLINKING; FREE RADICALS; FUNCTIONAL MATERIALS; GELS; KINETICS; NANOCOMPOSITES; REACTION KINETICS;

COMPUTATIONAL APPROACH; DISSIPATIVE PARTICLE DYNAMICS; EXPERIMENTAL CONDITIONS; MULTICOMPONENT MIXTURE; POLYMER-CLAY NANOCOMPOSITES; POLYMERIZATION KINETICS; POLYMERIZATION PROCESS; POLYMERIZATION PRODUCTS;

FREE RADICAL POLYMERIZATION;

EID: 84945480421     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2015.01.052     Document Type: Article

References (46)

1. S.S. Ray, and M. Okamoto Polymer/layered silicate nanocomposites: a review from preparation to processing Prog Polym Sci 28 2003 1539 1641
2. F. Hussain, M. Hojjati, M. Okamoto, and R.E. Gorga Review article: polymer-matrix nanocomposites, processing, manufacturing, and application: an overview J Compos Mater 40 2006 1511 1575
3. D.R. Paul, and L.M. Robeson Polymer nanotechnology: nanocomposites Polymer 49 2008 3187 3204
4. K. Haraguchi Synthesis and properties of soft nanocomposite materials with novel organic/inorganic network structures Polym J 43 2011 223 241
5. G. Odian Principles of polymerization 4th ed. 2004 John Wiley & Sons, Inc Hoboken
6. K. Matyjaszewski, and T.P. Davis Handbook of radical polymerization 2002 John Wiley & Sons, Inc. Hoboken
7. G. Moad, and D.H. Solomon The chemistry of radical polymerization 2nd ed. 2006 Elsevier Science Ltd Amsterdam
8. M. Krzysztof Controlled radical polymerization. ACS symposium series Am Chem Soc 685 1998 500
9. W.A. Braunecker, and K. Matyjaszewski Controlled/living radical polymerization: features, developments, and perspectives Prog Polym Sci 32 2007 93 146
10. X. Yong, O. Kuksenok, K. Matyjaszewski, and A.C. Balazs Harnessing interfacially-active nanorods to regenerate severed polymer gels Nano Lett 13 2013 6269 6274
11. K. Matyjaszewski, and N.V. Tsarevsky Macromolecular engineering by atom transfer radical polymerization J Am Chem Soc 136 2014 6513 6533
12. K. Matyjaszewski Atom transfer radical polymerization (ATRP): current status and future perspectives Macromolecules 45 2012 4015 4039 Washington, DC, U. S.
13. K. Matyjaszewski, and J. Xia Atom transfer radical polymerization Chem Rev 101 2001 2921 2990 Washington, D. C.
14. J.-S. Wang, and K. Matyjaszewski Controlled/"living" radical polymerization. atom transfer radical polymerization in the presence of transition-metal complexes J Am Chem Soc 117 1995 5614 5615
15. A.C. Balazs, T. Emrick, and T.P. Russell Nanoparticle polymer composites: where two small worlds meet Science 314 2006 1107 1110
16. R.A. Hule, and D.J. Pochan Polymer nanocomposites for biomedical applications MRS Bull 32 2007 354 358
17. H. Kim, A.A. Abdala, and C.W. Macosko Graphene/Polymer nanocomposites Macromolecules 43 2010 6515 6530
18. B.J. Blaiszik, S.L.B. Kramer, S.C. Olugebefola, J.S. Moore, N.R. Sottos, S.R. White, and et al. Self-healing polymers and composites Annu Rev Mater Res 40 2010 179 211
19. K. Haraguchi Stimuli-responsive nanocomposite gels Colloid Polym Sci 289 2011 455 473
20. K. Hu, D.D. Kulkarni, I. Choi, and V.V. Tsukruk Graphene-polymer nanocomposites for structural and functional applications Prog Polym Sci 39 2014 1934 1972
21. J. Kao, K. Thorkelsson, P. Bai, B.J. Rancatore, and T. Xu Toward functional nanocomposites: taking the best of nanoparticles, polymers, and small molecules Chem Soc Rev 42 2013 2654 2678
22. Q.H. Zeng, A.B. Yu, and G.Q. Lu Multiscale modeling and simulation of polymer nanocomposites Prog Polym Sci 33 2008 191 269
23. P. Posocco, S. Pricl, and M. Fermeglia M. Guglielmi, G. Kickelbick, A. Martucci, Sol-gel nanocomposites 2014 Springer New York 21 49 Chap. 2
24. W. Dzwinel, D.A. Yuen, and K. Boryczko Mesoscopic dynamics of colloids simulated with dissipative particle dynamics and fluid particle model J Mol Model 8 2002 33 43
25. S. Averick, O. Karácsony, J. Mohin, X. Yong, N.M. Moellers, B.F. Woodman, and et al. Cooperative, reversible self-assembly of covalently pre-linked proteins into giant fibrous structures Angew Chem Int Ed 53 2014 8050 8055
26. D.S. Bolintineanu, G.S. Grest, L.B. Lechman, F. Pierce, S.J. Plimpton, P.R. Schunk, and et al. Particle dynamics modeling methods for colloid suspensions Comput Part Mech 1 2014 321 356
27. P.J. Hoogerbrugge, and J.M.V.A. Koelman Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics Europhys Lett 19 1992 155 160
28. P. Espanol, and P. Warren Statistical-mechanics of dissipative particle dynamics Europhys Lett 30 1995 191 196
29. R.D. Groot, and P.B. Warren Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation J Chem Phys 107 1997 4423 4435
30. S. Plimpton FAST parallel algorithms for short-range molecular-dynamics J Comput Phys 117 1995 1 19
31. H. Gao, P. Polanowski, and K. Matyjaszewski Gelation in living copolymerization of monomer and divinyl cross-linker: comparison of ATRP experiments with Monte Carlo simulations Macromolecules 42 2009 5925 5932
32. P. Polanowski, J.K. Jeszka, and K. Matyjaszewski Modeling of branching and gelation in living copolymerization of monomer and divinyl cross-linker using dynamic lattice liquid model (DLL) and Flory-Stockmayer model Polymer 51 2010 6084 6092
33. P. Polanowski, J.K. Jeszka, W. Li, and K. Matyjaszewski Effect of dilution on branching and gelation in living copolymerization of monomer and divinyl cross-linker: modeling using dynamic lattice liquid model (DLL) and Flory-Stockmayer (FS) model Polymer 52 2011 5092 5101
34. J. Genzer In silico polymerization: computer simulation of controlled radical polymerization in bulk and on flat surfaces Macromolecules 39 2006 7157 7169
35. A. Giz, H. Catalgil-Giz, A. Alb, J.L. Brousseau, and W.F. Reed Kinetics and mechanisms of acrylamide polymerization from absolute, online monitoring of polymerization reaction Macromolecules 34 2001 1180 1191
36. H. Liu, M. Li, Z.-Y. Lu, Z.-G. Zhang, and C.-C. Sun Influence of surface-initiated polymerization rate and initiator density on the properties of polymer brushes Macromolecules 42 2009 2863 2872
37. S. Turgman-Cohen, and J. Genzer Computer simulation of controlled radical polymerization effect of chain confinement due to initiator grafting density and solvent quality in "grafting from" method Macromolecules 43 2010 9567 9577
38. S. Turgman-Cohen, and J. Genzer Simultaneous bulk- and surface-initiated controlled radical polymerization from planar substrates J Am Chem Soc 133 2011 17567 17569
39. A. Fahr, and A.H. Laufer Direct rate measurements of the combination and disproportionation of vinyl radicals J Phys Chem 94 1990 726 729
40. T. Zhao, Y. Zheng, J. Poly, and W. Wang Controlled multi-vinyl monomer homopolymerization through vinyl oligomer combination as a universal approach to hyperbranched architectures Nat Commun 4 2013
41. K. Matyjaszewski, and A.H.E. Müller Naming of controlled, living and "living" polymerizations Am Chem Soc Polym Prepr 38 1997 6 9
42. K. Haraguchi, T. Takehisa, and S. Fan Effects of clay content on the properties of nanocomposite hydrogels composed of poly(N-isopropylacrylamide) and clay Macromolecules 35 2002 10162 10171
43. K. Haraguchi, and T. Takehisa Nanocomposite hydrogels: a unique organic-inorganic network structure with extraordinary mechanical, optical, and swelling/de-swelling properties Adv Mater 14 2002 1120 1124
44. K. Haraguchi, and T. Takada Synthesis and characteristics of nanocomposite gels prepared by in situ photopolymerization in an aqueous system Macromolecules 43 2010 4294 4299
45. T.W. Sirk, Y.R. Slizoberg, J.K. Brennan, M. Lisal, and J.W. Andzelm An enhanced entangled polymer model for dissipative particle dynamics J Chem Phys 136 2012
46. T.L. Chantawansri, T.W. Sirk, and Y.R. Sliozberg Entangled triblock copolymer gel: morphological and mechanical properties J Chem Phys 138 2013