State point dependence of systematically coarse-grained potentials

Molecular Simulation

Volumn 33, Issue 9-10, 2007, Pages 759-767

  Ghosh, Jayeeta ^a   Faller, Roland ^a  

^a University of California   (United States)

Author keywords

Coarse graining; Glasses; Iterative Boltzmann inversion; Molecular dynamics; Multiscale modeling; Ortho terphenyl

Indexed keywords

ITERATIVE METHODS; MOLECULAR DYNAMICS; OPTIMIZATION; THERMAL EFFECTS;

COARSE-GRAINING; ITERATIVE BOLTZMANN INVERSION; MULTISCALE MODELING; ORTHO-TERPHENYL;

GLASS;

EID: 34548317002     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020701275050     Document Type: Conference Paper

References (34)

1. M.D. Ediger, C.A. Angell, S.R. Nagel. Supercooled liquids and glasses. J. Phys. Chem., 100, 13200 (1996).
2. P.G. Debenedetti, F.H. Stillinger. Supercooled liquids and the glass transition. Nature, 410, 259 (2001).
3. R.J. Greet. D. Turnbull. Glass transition in o-terphenyl. Z. Chem. Phys., 46, 1243 (1967).
4. D.W. McCall, D.C. Douglass, D.R. Falcone. Molecular motion in ortho-terphenyl. J. Chem. Phys., 50, 3839 (1969).
5. S.S. Chang, A.B. Bestul. Heat capacity and thermodynamic properties of o-terphenyl crystal, glass, and liquid. J. Chem. Phys., 56, 503 (1972).
6. M. Naoki, S. Koeda. Pressure-volume-temperature relations of liquid, crystal, and glass of o-terphenyl. Excess amorphous entropies and factors determining molecular mobility. J. Phys. Chem., 93, 948 (1989).
7. G. Baranovic, L. Bistricic, V. Volovsek, D. Kirin. Molecular vibrations and lattice dynamics of ortho-terphenyl. Mol. Phys., 99, 33 (2001).
8. R.J. Berry, D. Rigby, D. Duan, M. Schwartz. Molecular dynamics study of translational and rotational diffusion in liquid orthoterphenyl. J. Phys. Chem. A, 110, 13 (2006).
9. S.R. Kudchadkar, J.M. Wiest. Molecular dynamics simulations of the glass former ortho-terphenyl. Z. Chem. Phys., 103, 8566 (1995).
10. J. Ghosh, B.Y. Wong, Q. Sun, F.R. Pon, R. Faller. Simulations of glasses: multiscale modeling and density of states Monte Carlo simulations. Mol. Simul., 32, 175 (2006).
11. J. Ghosh, R. Faller. Modelling of the glass transition of orthoterphenyl in bulk and thin films. In Mechanics of Nanoscale Materials and Devices, vol. 924E of Mater. Res. Soc. Symp. Proc A. Misra, J. Sullivan, H. Huang, K. Lu, S. Asif (Eds.), p. 0924-Z03-21, MRS, Warrendale, PA (2006).
12. J. Ghosh, R. Faller. A comparative molecular simulation study of the glass former ortho-terphenyl in bulk and free standing films. J. Chem. Phys., 125, 044506 (2006).
13. S. Büchner, A. Heuer. Potential energy landscape of a model glass former: thermodynamics, anharmonicities, and finite size effects. Phys. Reu. E, 60, 6507 (1999).
14. B. Coluzzi, G. Parisi, P. Verrocchio. Thermodynamical liquid-glass transition in a Lennard-Jones binary mixture. Phys. Rev Lett., 84, 306 (2000).
15. B. Coluzzi, G. Parisi, P. Verocchio. Lennard-Jones binary mixture: a thermodynamical approach to glass transition. J. Chem. Phys., 112, 2933 (2000).
16. F. Sciortino, W. Kob, P. Tartaglia. Thermodynamics of supercooled liquids in the inherent-structure formalism: a case study. J. Phys.: Condens. Matter, 12, 6525 (2000).
17. A.P. Lyubartsev, A. Laaksonen. A calculation of effective interaction potentials from radial-distribution functions: a reverse Monte Carlo approach. Phys. Rev. E, 52, 3730 (1995).
18. W. Tschöp, K. Kremer, J. Batoulis, T. Burger, O. Hahn. Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates. Acta Polym., 49, 61 (1998).
19. D. Reith, M. Pütz, F. Müller-Plathe. Deriving effective meso-scale coarse graining potentials from atomistic simulations. Z. Comput. Chem., 24, 1624 (2003).
20. F. Müller-Plathe. Coarse-graining in polymer simulation: from the atomistic to the meso-scopic scale and back. Chem. Phys. Chem., 3, 754 (2002).
21. F. Müller-Plathe. Scale-hopping in computer simulations of polymers. Soft Mater., 1, 1 (2003).
22. R. Faller, D. Reith. Properties of polyisoprene-model building in the melt and in solution. Macromolecules, 36, 5406 (2003).
23. R. Faller. Correlation of static and dynamic in homogeneities in polymer mixtures: a computer simulation of polyisoprene and polystyrene. Macromolecules, 37, 1095 (2004).
24. Q. Sun, R. Faller. Systematic coarse-graining of atomistic models for simulation of polymeric systems. Comput. Chem. Eng., 29, 2380 (2005).
25. Q. Sun, R. Faller. Crossover from unentangled to entangled dynamics in a systematically coarse-grained polystyrene melt. Macromolecules, 39, 812 (2006).
26. S. Jain, S. Garde, S.K. Kumar. Do inverse Monte Carlo algorithms yield thermodynamically consistent interaction potentials? Ind. Eng. Chem. Res., 45, 5614 (2006).
27. R. Faller. Coarse-grain modeling of polymers. In Reviews in Computational Chemistry, K. Lipkowitz, T. Cundari, D. Boyd (Eds.), vol. 23, chap. 4 Wiley-VCH, New York (2007).
28. T. Vettorel, H. Meyer. Coarse graining of short polyethylene chains for studying polymer crystallization. J. Chem. Theor. Comp., 2, 616 (2006).
29. R.L. Henderson. Uniqueness theorem, for fluid pair correlation-functions. Phys. Lett. A, 49, 197 (1974).
30. E. Lindahl, B. Hess, D. van der Spoel. Gromacs 3.0: a package for molecular simulation and trajectory analysis. J. Mol. Model., 7, 306 (2001).
31. Q. Sun, R. Faller. Systematic coarse-graining of a polymer blend: polyisoprene and polystyrene. J. Chem. Theor. Comp., 2, 607 (2006).
32. W. Smith, T. Forester. J. Mol. Graphics, 14 (1996).
33. W. Smith, T. Forrester. The DLPOLY2 user manual. Tech. rep., Daresbury Lab (1999)
34. H. Schmitz, R. Faller, F. Müller-Plathe. Molecular mobility in cyclic hydrocarbons: a simulation study. J. Phys. Chem. B, 103, 9731 (1999).