Predicting the cocrystallization behavior of random copolymers via free energy calculations

Macromolecules

Volumn 31, Issue 8, 1998, Pages 2509-2515

  Wendung, Jürgen ^a   Gusev, Andrei A ^a   Suter, Ulrich W ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC POLYMERS; CHEMICAL BONDS; COMPUTATIONAL METHODS; CRYSTAL DEFECTS; CRYSTALLINE MATERIALS; CRYSTALLIZATION; FREE ENERGY; INTEGRATION; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLYETHYLENE TEREPHTHALATES;

DICARBOXYNAPHTHANOATE; THERMODYNAMIC INTEGRATION APPROACH;

COPOLYMERS;

EID: 0032046416     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma971505l     Document Type: Article

References (15)

1. Sanchez, I. C.; Eby, R. K. Macromolecules 1975, 8, 638.
2. Allegra, G.; Marchessault, R. H.; Bloembergen, S. J. Polym. Sci., Part B: Polym. Phys. 1992, 30, 809.
3. Goldbeck-Wood, G. Polymer 1992, 33, 778.
4. Orts, W. J.; Marchessault, R. H.; Bluhm, T. L. Macromolecules 1991, 24, 6435.
5. Kamiya, N.; Sakurai, M.; Inoue, Y.; Chujo, R. Macromolecules 1991, 24, 3888.
6. Lu, X.; Windle, A. H. Polymer 1995, 36, 451.
7. van Gunsteren, W. F.; Beutler, T. C.; Fraternali, F.; King, P. M.; Mark, A. E.; Smith, P. E. In Computer Simulations of Biomolecular Systems: Theoretical and Experimental Applications, van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; ESCOM: Leiden, Eds.; 1993.
8. InsightII and Discover 95. MSI Molecular Simulations, San Diego, CA, 1995.
9. Hwang, M. J.; Stockfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515.
10. Flyvbjerg, H.; Petersen, H. G. J. Chem. Phys. 1989, 91, 461.
11. Beutler, T. C.; Mark, A. E.; van Schaik, R. C.; Gerber, P. R.; van Gunsteren, W. F. Chem. Phys. Lett. 1994, 222, 529.
12. Mordasini Denti, T. Z.; Beutler, T. C.; van Gunsteren, W. F.; Diederich, F. J. Phys. Chem. 1996, 100, 4256.
13. Mencik, Z. Chemicky Prumysl 1967, 42, 78.
14. Wendling, J.; Suter, U. W. Macromolecules 1998, 31, 2516.
15. Wendling, J.; Suter, U. W. Manuscript in preparation.