Computation of densities, bulk moduli and glass transition temperatures of vinylic polymers from atomistic simulation

Molecular Simulation

Volumn 32, Issue 14, 2006, Pages 1187-1193

  Metatla, N ^a   Soldera, A ^a  

^a UNIVERSITÉ DE SHERBROOKE   (Canada)

Author keywords

Equation of state; Molecular dynamics; Simulated annealing; Tacticity

Indexed keywords

EQUATIONS OF STATE; GLASS TRANSITION; MOLECULAR DYNAMICS; MOLECULAR INTERACTIONS; MOLECULAR MODELING; SIMULATED ANNEALING;

HYDROSTATIC COMPRESSION; TACTICITY; VINYLIC POLYMERS;

VINYL RESINS;

EID: 33846385004     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020601059901     Document Type: Article

References (38)

1. F. Yonezawa. Computer-simulation methods in the study of noncrystalline materials. Science, 260, 635 (1993).
2. J. Buchholz, W. Paul, K. Binder. Cooling rate dependence of the glass transition temperature of polymer melts: molecular dynamics study. J. Chem. Phys., 117, 7364 (2002).
3. D.N. Theodorou, U.W. Suter. Detailed molecular structure of a vinyl polymer glass. Macromolecules, 18, 1467 (1985).
4. F. Reif. Fundamentals of Statistical and Thermal Physics, McGraw Hill, Boston (1965).
5. D.J. Tildesley. Molecular simulation: a view from the bond. Faraday Discuss., 100, C29 (1995).
6. J.I. McKechnie, D. Brown, J.H.R. Clarke. Methods of generating dense relaxed amorphous polymer samples for use in dynamic simulations. Macromolecules, 25, 1562 (1992).
7. R. Khare, M.E. Paulaitis, S.R. Lusti. Generation of glass structures for molecular simulations of polymers containing large monomer units: application to polystyrene. Macromolecules, 26, 7203 (1993).
8. D. Brown, J.H.R. Clarke, M. Okuda, T.J. Yamazaki. The preparation of polymer melt samples for computer simulation studies. J. Chem. Phys., 100, 6011 (1994).
9. M. Kotelyanskii, N.J. Wagner, M.E. Paulaitis. Building large amorphous polymer structures: atomistic simulation of glassy polystyrene. Macromolecules, 29, 8497 (1996).
10. V.G. Mavrantzas, T.D. Boone, E. Zervopoulou, D.N. Theodorou. End-bridging Monte Carlo: a fast algorithm for atomistic simulation of condensed phases of long polymer chains. Macromolecules, 32, 5072 (1999).
11. T.C. Clancy, W.L. Mattice. Rotational isomeric state chains on a high coordination lattice: dynamic Monte Carlo algorithm details. J. Chem. Phys., 112, 10049 (2000).
12. A. Uhlherr, V.G. Mavrantzas, M. Doxastakis, D.N. Theodorou. Directed bridging methods for fast atomistic Monte Carlo simulations of bulk polymers. Macromolecules, 34, 8554 (2001).
13. D. Curco, C. Alema. Simulation of dense amorphous polymers by generating representative atomistic models. J. Chem. Phys., 119, 2915 (2003).
14. D.S. Pearson, L.J. Fetters, W.W. Graessley, G.V. Strate, E.V. Meerwall. Viscosity and self-diffusion coefficient of hydrogenated polybutadiene. Macromolecules, 27, 711 (1994).
15. F.E. Karasz, W.J. MacKnight. The influence of stereoregularity on the glass transition temperatures of vinyl polymers. Macromolecules, 1, 537 (1968).
16. D. Hofman, L. Fritz, J. Ulbrich, C. Schepers, M. Bohning. Detailed-atomistic molecular modeling of small, molecule diffusion and solution processes in polymeric membrane materials. Macromol. Theory Simul., 9, 293 (2000).
17. D. Hofmann, L. Fritz, J. Ulbrich, D. Paul. Molecular simulation of small molecule diffusion and solution in dense amorphous polysiloxanes and polyimide. Comput. Theor. Polym. Sci., 10, 419 (2000).
18. E. Toccia, D. Hofmann, D. Paul, N. Russo, E. Driolia. A molecular simulation study on gas diffusion in a dense poly(ether-ether-ketone) membrane. Polymer, 42, 521 (2001).
19. R. Dronskowski. Computational Chemistry of Solid State Materials, Wiley-VCH, Darmstadt (2005).
20. J. Shanker, S.S. Kushwah, P. Kumar. Equation of state and pressure derivatives of bulk modulus for NaCl crystal. Physica B, 239, 337 (1997).
21. H. Meirovitch. Computer simulation of self-avoiding walks: testing the scanning method. J. Chem. Phys., 79, 502 (1983).
22. Amorphous_Cell, Materials Studio is available from Accerlys Inc., San Diedo, CA
23. M. Vacatello, P.J. Flory. Conformational statistics of poly(methyl methacrylate). Macromolecules, 19, 405 (1986).
24. W. Smith, T.R. Forrester. DL_POLY 2.1.4. J. Mol. Graphics, 14, 136 (1996).
25. J.M. Haile. Molecular Dynamics Simulation, John Wiley & Sons, New York (1992).
26. H.J.C. Berendsen, J.P.M. Postma, W.F. Van Gunsteren, A. DiNola, J.R. Haak. Molecular dynamics with couplin to an external bath. J. Chem. Phys., 81, 3684 (1984).
27. M.P. Allen, D.J. Tildesley. Computer Simulation of Liquids, Clarendon Press, Oxford (1987).
28. D. Rigby, R.-J. Roe. MD simulation of polymer liquid and glass. I. Glass transition. J. Chem. Phys., 87, 7285 (1987).
29. F.D. Mumaghan. The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. USA, 30, 244 (1944).
30. D.N. Theodorou, U.W. Suter. Atomistic modeling of mechanical properties of polymeric glasses. Macromolecules, 19, 139 (1986).
31. W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc., 118, 11225 (1996).
32. W.L. Jorgensen, J. Tirado-Rives. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO J. Comput. Chem., 26, 1689 (2005).
33. A. Soldera, N. Metatla. Glass transition phenomena observed in stereoregular PMMAs using molecular modeling. Composites Part A, 36, 521 (2005).
34. A. Soldera, N. Metatla. Study of the glass transition temperatures of stereoregular PMMAs using different force fields. Internet Electron. J. Mol. Des., 4, 721 (2005).
35. A. Soldera, Y. Grohens. Cooperativity in stereoregular PMMAs observed by molecular simulation. Polymer, 45, 1307 (2004).
36. A. Soldera, Y. Grohens. Local dynamics of stereoregular PMMAs using molecule simulation. Macromolecules, 35, 722 (2002).
37. H. Sun. COMPASS: an ab initio force-field optimized for condensed-phase applications - overview with details on alkane and benzene compounds. J. Phys. Chem. B, 102, 7338 (1998).
38. B. Eichinger, D. Rigby, J. Stein. Cohesive energies of Ultem and related molecules from simulations. Polymer, 43, 599 (2002).