Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures

Macromolecules

Volumn 41, Issue 24, 2008, Pages 9919-9929

  Qian, Hu Jun ^a   Carbone, Paola ^a,c   Xiaoyu, Chen ^a   Karimi Varzaneh, Hossein Ali ^a   Liew, Chee Chin ^b   Müller Plathe, Florian ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b BASF SE   (Germany)

^c UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTION FUNCTIONS; ETHYLBENZENE; THERMAL EXPANSION;

ATOMISTIC SIMULATIONS; BOLTZMANN INVERSIONS; COARSE-GRAINED; COARSE-GRAINED MODELS; COARSE-GRAINED POTENTIALS; COMBINATION RULES; FLORY EXPONENTS; MUTUAL INTERACTIONS; POLYSTYRENE MELTS; POTENTIAL NEEDS; RADIAL DISTRIBUTION FUNCTIONS; TEMPERATURE DEPENDENTS; TEMPERATURE FACTORS; THERMAL EXPANSION CO-EFFICIENT;

POLYSTYRENES;

EID: 61849107389     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma801910r     Document Type: Article

References (32)

1. Müller-Plathe, F. ChemPhysChem 2002, 3, 754.
2. Carbone, P.; Varzaneh, H. A. K.; Chen, X.; Müller-Plathe, F. J. Chem. Phys. 2008, 128, 064904.
3. Harmandaris, V. A.; Reith, D.; van der Vegt, N. F. A.; Kremer, K. Macromol. Chem. Phys. 2007, 208, 2109.
4. Spyriouni, T.; Tzoumanekas, C; Theodorou, D.; Müller-Plathe, F.; Milano, G. Macromolecules 2007, 40, 3876.
5. Santangelo, G.; di Matteo, A.; Müller-Plathe, F.; Milano, G. J. Phys. Chem. B 2007, 111, 2765.
6. Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K.; Mann, B. A.; Voelkel, R.; Weiss, H.; Liew, C. C. Macromolecules 2007, 40, 7026.
7. Chen, X.; Carbone, P.; Cavalcanti, W. L.; Milano, G.; Müller-Plathe, F. Macromolecules 2007, 40, 8087.
8. Sun, Q.; Faller, R. Macromolecules 2006, 39, 812.
9. Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K. Macromolecules 2006, 39, 6708.
10. Sun, Q.; Faller, R. Comput. Chem. Eng. 2005, 29, 2380.
11. Milano, G.; Müller-Plathe, F. J. Phys. Chem. B 2005, 109, 18609.
12. Tschöp, W.; Kremer, K.; Batoulis, J.; Bürger, T.; Hahn, O. Acta Polym. 1998, 49, 61.
13. Reith, D.; Ptitz, M.; Müller-Plathe, F. J. Comput. Chem. 2003, 24, 1624.
14. Milano, G.; Goudeau, S.; Müller-Plathe, F. J Polym. Sci., Part B: Polym. Phys. 2005, 43, 871.
15. Carbone, P.; Negri, F.; Müller-Plathe, F. Macromolecules 2007, 40,7044.
16. Li, X.; Kou, D.; Rao, S.; Liang, H. J. Chem. Phys. 2006,124, 204909.
17. Ashbaugh, H. S.; Patel, H. A.; Kumar, S. K.; Garde, S. J. Chem. Phys. 2005, 122, 104908.
18. Chen, L.-J.; Qian, H.-J.; Lu, Z.-Y.; Li, Z.-S.; Sun, C.-C. J. Phys. Chem. B 2006, 110, 24093.
19. Müller-Plathe, F. Comput. Phys. Commun. 1993, 78, 77.
20. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
21. Matilla, A. D.; Aicart, E.; Diaz Pena, M.; Tardajos, G. J. Solution Chem. 1989, 18, 143.
22. Zgadzai, O. E.; Maklakov, A. I. Acta Polym. 1985, 36, 621.
23. Witt, R.; Sturz, L.; Dölle, A.; Müller-Plathe, F. J. Phys. Chem. A 2000, 104, 5716.
24. Müller-Plathe, F. Macromolecules 1996, 29, 4782.
25. Schmitz, H.; Müller-Plathe, F. J. Chem. Phys. 2000, 112, 1040.
26. Milano, G.; Guerra, G.; Müller-Plathe, F. Chem. Mater. 2002,14, 2977.
27. Londono, J. D.; Habenschuss, A.; Curro, J. G.; Rajasekaran, J. J. J. Polym. Sci., Part B: Polym. Phys. 1996, 34, 3055.
28. Hocker. H.; Blake, G. J.; Flory, P. J. Faraday Soc. Trans. 1971, 67,2251.
29. Theoretical Physical Chemistry TU Darmstadt Home Page, http://www.theo.chemie.tu-darmstadt.de.
30. Bicerano, J. Prediction of Polymer Properties, 2nd ed.; Marcel Dekker: New York, 1996.
31. Karimi-Varzaneh H. A.; Carbone, P.; Balasubramanian, S.; Müller-Plathe, F. Unpublished work.
32. Mognetti, B. M.; Ye-lash, L.; Virnau, P.; Paul, W.; Binder, K.; M̈ller, M.; MacDowell, L. G. J. Chem. Phys. 2008, 128, 104501.