RIS Metropolis Monte Carlo studies of some aliphatic main chain and side group polyesters

Polymer

Volumn 42, Issue 1, 2001, Pages 109-116

  Blomqvist, J ^a   Pietila L O ^b   Mannfors, B ^a,c  

^a UNIVERSITY OF HELSINKI   (Finland)

^b VTT TECHNICAL RESEARCH CENTRE OF FINLAND   (Finland)

^c UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Aliphatic polyesters; RIS Metropolis Monte Carlo (RMMC) method; Rotational isomeric state (RIS)

Indexed keywords

COMPUTATIONAL METHODS; CONFORMATIONS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; POLYMETHYL METHACRYLATES; POLYVINYL ACETATES;

METROPOLIS MONTE CARLO (MMC) METHOD; POLYMETHYL ACRYLATES; ROTATIONAL ISOMERIC STATE (RIS) METHOD; TACTICITY;

POLYESTERS;

POLY(METHYL METHACRYLATE); POLYESTER; POLYMER; POLYVINYL ACETATE;

ARTICLE; CHEMICAL STRUCTURE; ISOMERISM; MOLECULAR INTERACTION; MOLECULAR MODEL; POLYMERIZATION; SYSTEM ANALYSIS;

EID: 0034307446     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0032-3861(00)00337-2     Document Type: Article

References (33)

1. Flory PJ. Statistical mechanics of chain molecules. New York: Wiley, 1969.
2. Flory PJ. Macromolecules 1974;7:381-92.
3. Mattice WL, Suter UW. Conformational theory of large molecules. New York: Wiley, 1994.
4. Rehahn M, Mattice WL, Suter UW. Adv Polym Sci 1997;131/132:1-19 (this reference contains a comprehensive list of data and references for applications of the RIS model on various type of polymers).
5. Honeycutt JD. Comput Theor Polym Sci 1998;8:1-8.
6. Binder K. Monte Carlo simulation in statistical physics: an introduction. Berlin: Springer, 1988.
7. Burkert U, Allinger NL, Molecular mechanics, ACS Monograph no.177, 1982.
8. Maple JR, Hwang M-J, Stockfisch TP, Dinur U, Waldman M, Ewig CS, Hagler AT. J Comp Chem 1994;15:162-82.
9. Mannfors B, Sundius T, Palmo K, Pietilä L-O, Krimm S. J Mol Struct 2000;521:49-75.
10. Mannfors B, Koskinen JT, Pietilä L-O, Ahjopalo L. J Mol Struct (Theochem) 1997;393:39-58.
11. Parr RG, Yang W. Density-functional theory of atoms and molecules. New York: Oxford University Press, 1989.
12. Rauhut G, Pulay P. J Phys Chem 1995;99:3093-100.
13. Johnson BG, Gill PMW, Pople JA. J Chem Phys 1993;98:5612-26.
14. Blomqvist J, Ahjopalo L, Mannfors B, Pietilä L-O. J Mol Struct (Theochem) 1999;488:247-62.
15. Hwang MJ, Stockfisch TP, Hagler AT. J Am Chem Soc 1994;116:2515-25.
16. Peng ZW, Ewig CS, Hwang M-J, Waldman M, Hagler AT. J Phys Chem A 1997;10:7243-52.
17. Sun H. J Comput Chem 1994;15:752-68.
18. Sun H. Macromolecules 1994;26:5924-36.
19. Sun H, Mumby SJ, Maple JR, Hagler AT. J Am Chem Soc 1994;116:2978-87.
20. Sun H. Macromolecules 1995;28:701-12.
21. Sun H, Mumby SJ, Maple JR, Hagler AT. J Phys Chem 1995;99:5873-82.
22. Sun H, Rigby D. Spectrochim Acta A 1997;53:1301-23.
23. Insight II, 4.0.0.P and Polymer 10.0, April 1998. San Diego: MSI 1998.
24. Brandrup J, Immerggut EH. Polymer handbook. New York: Wiley, 1989.
25. Bicerano J. Prediction of polymer properties. New York: Marcel Dekker, 1993.
26. Xu Z, Hadjichristidis N, Fetters LJ, Mays JW. Adv Polym Sci 1995;120:1-50.
27. Jenkins R, Porter RS. Polymer 1982;23:105-11.
28. Vacatello M, Flory PJ. Macromolecules 1986;19:405-15.
29. Sundararajan PR, Flory PJ. J Am Chem Soc 1974;96:5025-31.
30. Sundararajan PR. Macromolecules 1986;19:415-21.
31. Viswanadham VN, Mattice WL. Macromol Chem 1985;186:633-40.
32. Riande E, Saitz E, Mark JE. J Pol Sci, Polym Phys Ed 1984;22:863-74.
33. O'Reilly JM, Mosher RA. Macromolecules 1981;14:602-8.