Nanotube - Poly mer composites: Insights from Flory-Huggins theory and mesoscale simulations

Molecular Simulation

Volumn 31, Issue 2-3, 2005, Pages 143-149

  Maiti, Amitesh ^a   Wescott, James ^b   Kung, Paul ^a  

^a ACCELRYS INC   (United States)

^b Accelrys Limited UK   (United Kingdom)

Author keywords

DPD; Flory Huggins; Mesoscale; Nanocomposites; Nanotubes

Indexed keywords

COMPUTER SIMULATION; ENTROPY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MORPHOLOGY; NANOSTRUCTURED MATERIALS; PHASE EQUILIBRIA; POLYMERS; SOLVENTS;

DISSIPATIVE PARTICLE DYNAMICS (DPD); FLORY-HUGGINS THEORY; MESOSCALE; POLYMER MATRICES;

CARBON NANOTUBES;

EID: 12344311237     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020412331308539     Document Type: Conference Paper

References (42)

1. R.H. Baughman, A.A. Zakhidov, W.A. de Heer. Carbon nanotubes The route towards applications. Science, 297, 787 (2002).
2. P.M. Ajayan, O. Zhou. Applications of Carbon Nanotubes. In Carbon Nanotubes Synthesis, Structure, Properties and Applications, M.S. Dresselhaus, G. Dresselhaus, P. Avouris (Eds), pp. 391-425, Springer-Verlag (2001).
3. H.D. Wagner. Nanotube-polymer adhesion: a mechanics approach. Chem. Phys. Lett., 361, 57 (2002).
4. K.-T. Lau. Interfacial bonding characteristics of nanotube/polymer composites. Chem. Phys. Lett., 370, 399 (2003).
5. V. Lordi, N. Yao. Molecular mechanics of binding in carbon-nanotube-polymer composites. J. Mater. Res., 15, 2770 (2000).
6. K. Liao, S. Li. Interfacial characteristics of a carbon nanotube-polystyrene composite system. Appl. Phys. Lett., 79, 4225 (2001).
7. X. Xu, M.M. Thwe, C. Shearwood, K. Liao. Mechanical properties and interfacial characteristics of carbon-nanotube-reinforced epoxy thin films. Appl. Phys. Lett., 81, 2833 (2002).
8. S.J.V. Frankland, A. Caglar, D.W. Brenner, M. Griebel. Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces. J. Phys. Chem., 106, 3046 (2002).
9. S.J.V. Frankland, V.M. Harik. Analysis of carbon nanotube pull-out from a polymer matrix. Surf. Sci., 525, L103 (2003).
10. S.J.V. Frankland, V.M. Harik, G.M. Odegard, D.W. Brenner,T.S. Gates. The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulations. Comp. Sci. Tech., 63, 1655 (2003).
11. Y. Hu, I. Jang, S.B. Sinnott. Modification of carbon nanotube polymer-matrix composites through polyatomic-ion beam deposition: predictions from molecular dynamics simulations. Comp. Sci. Tech., 63, 1663 (2003).
12. R.D. Groot, P.B. Warren. Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. J. Chem. Phys., 107, 4423 (1997).
13. P.J. Flory. Principles of Polymer Chemistry, Cornell University Press (1953).
14. M. Doi. Introduction to Polymer Physics, Chapter 2, Clarendon Press, Oxford (1996).
15. A. Maiti, S. McGrother. Bead-bead interaction parameters in Dissipative Particle Dynamics (DPD): relation to bead-size, solubility parameter, and surface tension. J. Chem. Phys., 120, 1594 (2004).
16. J.H. Hildebrand, R.L. Scott. The Solubility of Non-electrolytes, Reinhold (1949).
17. F. Case, J.D. Honeycutt. Will my polymers mix? Trends Polym. Sci., 2, 259 (1994).
18. J. Bicerano. Prediction of Polymer Properties, 2nd Ed., Pp. 108-136, Marcel Dekker Inc. (1996), as implemented in Accelrys' SYNTHIA code. The polymer solubility parameters of figure 1 were computed as an average of the Fedors and van Krevelen solubility parameters as defined in this reference.
19. A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. III. Goddard, W.M. Skiff. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc., 114, 10024 (1992).
20. S.L. Mayo, B.D. Olafson, W.A. III. Goddard. DREIDING: A generic force field. J. Phys. Chem., 94, 8897 (1990).
21. H. Sun. COMPASS: an ab initio Force-field optimized for condensed-phase applications - Overview with details on alkane and benzene compounds. J. Phys. Chem., 102, 7338 (1998).
22. N. Yao, V. Lordi. Young's modulus of single-walled carbon nanotubes. J. Appl. Phys., 84, 1939 (1998).
23. J.A. Elliott, et al. Collapse of single-wall carbon nanotubes is diameter dependent. Phys. Rev. Lett., 92, 095501 (2004).
24. M. in het Panhuis, et al. Selective interaction in a Polymersingle wall carbon nanotube composite. J. Phys. Chem. B, 109, 478 (2003).
25. A.B. Dalton, C. Stephan, J.N. Coleman, B. McCarthy, P.M. Ajayan, S. Lefrant, P. Bernier, W.J. Blau, H.J. Byrne. Selective interaction of a semiconjugated organic polymer with single-wall nanotubes. J. Phys. Chem. B, 104, 10012 (2000).
26. J.E. Mark (Ed.). Physical Properties of Polymer Handhook, AIP Press, New York (1996).
27. A.F.M. Barton (Ed.). Handbook of Solubility Parameters, CRC Press (1983).
28. Z. Jia, et al. Study on poly (methyl methacrylate)/carbon nanotubecomposites. Mater. Sci. Eng., A271, 395 (1999).
29. de la Chappelle, et al. Raman characterization of singlewalled carbon nanotubes and PMMA-nanotubes composites. Syn. Metals, 103, 2510 (1999).
30. R. Haggenmueller, H.H. Gommans, A.G. Rinzler, J.E. Fischer, K.I. Winey. Aligned single-wall carbon nanotubes in composites by melt processing methods. Chem. Phys. Lett., 330, 219 (2000).
31. B. Philip, J.K. Abraham, A. Chandrasekhar, V.K. Varadan. Carbon nanotube/PMMA composite thin films for gas-sensing applications. Smart Mater. Structs., 12, 935 (2003).
32. F. Du, J.E. Fischer, K.I. Winey. Coagulation method for preparing single-walled carbon nanotube/poly(methyl methacrylate) composites and their modulus, electrical conductivity, and thermal stability. J. Polymer Sci. B, 41, 3333 (2003).
33. K. Rege, N.R. Raravikar, D.-Y. Kim, L.S. Schadler, P.M. Ajayan, J.S. Dordick. Enzyme-polymer-single walled carbon nanotube composites as biocatalytic films. Nano Lett., 3, 829 (2003).
34. E.T. Thostenson, T.-W. Chou. Aligned multi-walled carbon nanotube-reinforced composites: processing and mechanical characterization. J. Phys. D, 35, L77 (2002).
35. A.W. Lees, S.F. Edwards. The computer study of transport processes under extreme conditions. J. Phys. C, 5(15), 1921 (1972) In DPD shear is applied by employing Lees-Edwards sliding brick boundary condition.
36. A.A. Gusev. Numerical identification of the potential of whisker and platelet filled polymers. Macromolecules, 34, 3081 (2001).
37. X.L. Chen, Y. Liu. Square representative volume elements for evaluating the effective material properties of carbon nanotube-based composites. Computat. Mats. Sci., 29, 1 (2004).
38. P. Espaňol, P. Warren. Statistical mechanics of dissipative particle dynamics. Europhys, Lett., 30, 191 (1995).
39. C.M. Wijmans, B. Smit, R.D. Groot. Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials. J. Chem. Phys., 114, 7644 (2001).
40. J.C. Shillcock, R. Lipowsky. Equilibrium structure and lateral stress distribution of amphiphilic bilayers from dissipative particle dynamics simulations. J. Chem. Phys., 117, 5048 (2002).
41. R.D. Groot, K.L. Rabone. Mesoscopic simulation of cell membrane damage, morphology change and rupture by nonionic surfactants. Biophys. J., 81, 725 (2001).
42. R.D. Groot. Electrostatic interactions in dissipative particle dynamics-simulation of polyelectrolytes and anionic surfactants. J. Chem. Phys. 118, 11265 (2003).