Molecular dynamics simulation study of compatibility for the polyvinylmethylether/polystyrene mixture

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 1253-1258

  Ahmadi, Amirhossein ^a   Freire, Juan J ^a  

^a UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

Author keywords

Blends; Compatibility; Molecular dynamics; Scattering

Indexed keywords

ABS RESINS; FORECASTING; MOLECULAR DYNAMICS; NANOFLUIDICS; QUANTUM CHEMISTRY; SCATTERING; STUDIOS; TURBULENT FLOW;

ABSOLUTE VALUES; AMORPHOUS CELLS; ATOMISTIC REPRESENTATIONS; BLENDS; CHARGE EQUILIBRATION METHODS; COMPATIBILITY; CRITICAL TEMPERATURES; EXPERIMENTAL DATUMS; HIGHEST TEMPERATURES; MOLECULAR DYNAMICS SIMULATIONS; NEUTRON SCATTERING EXPERIMENTS; NUMERICAL DATUMS; NUMERICAL RESULTS; PARTIAL CHARGES; PHASE BEHAVIOURS; POLYMER CHAINS; RANDOM PHASE APPROXIMATIONS; SCATTERING STRUCTURES; SIMULATION BOXES; SOFTWARE PLATFORMS; TEMPERATURE RANGES;

DYNAMICS;

EID: 56749157788     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802175233     Document Type: Article

References (22)

1. D.R. Paul and C.B. Bucknall (ed.), Polymer Blends, Wiley, New York, 1999.
2. P.-G. de Germes, Scaling Concepts in Polymer Physics, Cornell University, Ithaca, NY, 1979.
3. D. Schwahn, Critical to mean field crossover in polymer blends, Adv. Polym. Sci. 153 (2005), pp. 1-61.
4. J.E. Mark (ed.), Physical Properties of Polymers Handbook, AIP, New York, 1996. pp. 257-268.
5. D.R. Heine, G.S. Grest, and J.G. Curro, Structure of polymer melts and blends: comparison of integral equation theory and computer simulations, Adv. Polym. Sci. 173 (2005), pp. 209-249.
6. D. Heine, D.T. Wu, J.G. Curro, and G.S. Grest, Role of intramolecular energy on polyolefin miscibility: isotactic polypropylene/polyethylene blends, J. Chem. Phys. 118 (2003), pp. 914-924.
7. E. Jaramillo, D.T. Wu, G.S. Grest, and J.G. Curro, Anomalous mixing behavior of polyisobutylene/polypropylene blends: Molecular dynamics simulation study, J. Chem. Phys. 120 (2004), pp. 8883-8886.
8. C.C. Han, B.J. Bauer, J.C. Clark, Y. Muroga, Y. Matsushita, M. Okada, T.C. Qui, T.H. Chang, and I.C. Sanchez, Temperature, composition and molecular-weight dependence of the binary interaction parameter of polystyrene polyvinyl methyl-ether blends. Polymer 29 (1998), pp. 2002-2014.
9. A. Horta and J.J. Freire, Block and alternating copolymer chains of styrene-vinylmethylether and styrene-methylmethacrylate by molecular dynamics simulation, Polymer 45 (2004), pp. 1275-1286.
10. C.F. Fang, B.D. Olafson, M. Blanco, and S.L. Hsu, Application of molecular simulation to derive phase-diagrams of binary-mixtures, Macromolecules 25 (1992), pp. 3667-3676.
11. T. Spyriouni and C. Vergelati, A molecular modeling study of binary blend compatibility of polyamide 6 and poly(vinyl acetate) with different degrees of hydrolysis: An atomistic and mesoscopic approach, Macromolecules 34 (2001), pp. 5303-5316.
12. T.E. Shearmur, A.S. Clough, D.W. Drew, and M.G.D. van der Grinten, and R.A.L. Jones, Temperature dependence of the mutual diffusion coefficient of deuterated polystyrene and poly(methyl methacrylate), Phys. Rev. E 55 (1997), pp. R3840-R3843.
13. M.G.D. van der Grinten, A.S. Clough, T.E. Shearmur, M. Geoghedan, and R.A.L. Jones, Tracer diffusion of deuterated polystyrene into polystyrene-poly(alpha-methyl styrene) studied by nuclear reaction analysis, Polymer 39 (1998), pp. 3623-3629.
14. B. Hammouda, R.M. Briber, and B.J. Bauer, Small-angle neutron-scattering from deuterated polystyrene poly(vinylmethyl ether) protonated polystyrene ternary polymer blends, Polym. Commun. 33(1992), pp. 1785-1787.
15. H. Sun, COMPASS: An ab initio force-field optimized for condensedphase applications - Overview with details on alkane and benzene compounds, J. Phys. Chem. B 102 (1998), pp. 7338-7364.
16. A.K. Rappe and W.A. Goddard, Charge equilibration for moleculardynamics simulations, J. Phys. Chem. 95 (1991), pp. 3358-3363.
17. D. Frenkel and B. Smith, Understanding Molecular Simulations, Academic Press, San Diego, CA, 1996.
18. A.M. Rubio, J.F.M. Lodge, and J.J. Freire, Simulation of dynamic scattering from homopolymer and symmetric diblock copolymer solutions with the bond fluctuation model, Macromolecules 35 (2002), pp. 5295-5303.
19. H. Sun, S.J. Mumby, J.R. Maple, and A.T. Hagler, An ab-initio cff93 all-atom force-field for polycarbonates, J. Amer. Chem. Soc. 116 (1994), pp. 2978-2987.
20. K. Binder (ed.), Monte Carlo and Molecular Dynamics Simulations in Polymer Science, Oxford University, New York, 1995.
21. M. Wittkop, S. Kreitmeier, and D. Göritz, The collapse transition of a single polymer chain in two and three dimensions: a Monte Carlo study, J. Chem. Phys. 104 (1996). pp. 3373-3385.
22. A.M. Rubio, M. Storey, J.F.M. Lodge, and J.J. Freire, Dynamics of bond-fluctuation model chains in good and theta solvents, Macromol. Theory Simul. 11 (2002), pp. 171-183.