A simple three-descriptor model for the prediction of the glass-transition temperatures of vinyl polymers

Journal of Applied Polymer Science

Volumn 115, Issue 6, 2010, Pages 3721-3726

  Yu, Xinliang ^a   Yu, Wenhao ^b   Wang, Xueye ^c  

^a HUNAN INSTITUTE OF ENGINEERING   (China)

^b WUHAN UNIVERSITY   (China)

^c XIANGTAN UNIVERSITY   (China)

Author keywords

Glass transition; Modeling; Structure property relations

Indexed keywords

ARTIFICIAL NEURAL NETWORK; ATOMIC MASS; BACK - PROPAGATION ANN; CORRELATION COEFFICIENT; DESCRIPTOR MODELS; DESCRIPTORS; GLASS TRANSITION TEMPERATURE; INFORMATION CONTENTS; INPUT PARAMETER; POLYVINYLS; QUANTITATIVE RELATIONS; ROOT-MEAN-SQUARE ERRORS; TRAINING SETS; VAN DER WAALS VOLUME; VINYL POLYMER;

BACKPROPAGATION; GLASS; NEURAL NETWORKS; STATISTICAL TESTS; SUPERCONDUCTING TRANSITION TEMPERATURE; THREE DIMENSIONAL; VAN DER WAALS FORCES;

GLASS TRANSITION;

NEURAL NETWORK; POLYACRYLATE; POLYMER BLEND; PREDICTIVE MODEL; SIMULATION; TEMPERATURE EFFECT;

EID: 75449103340     PISSN: 00218995     EISSN: 10974628     Source Type: Journal    
DOI: 10.1002/app.31423     Document Type: Article

References (23)

1. Krause, S.; Gormley, J. J.; Roman, N.; Shetter, J. A.; Wantanade, W. H. J Polym Sci Part A: Polym Chem 1965, 3, 3573.
2. Tracht, U.; Wilhelm, M.; Heuer, A.; Feng, H.; Schmidt-Rohr, K.; Spiess, H. W. Phys Rev Lett 1998, 81, 2727.
3. Schut, J.; Bolikal, D.; Khan, I. J.; Pesnell, A.; Rege, A.; Rojas, R.; Sheihet, L.; Murthy, N. S.; Kohn, J. Polymer 2007, 48, 6115.
4. van Krevelen, D. W. Properties of Polymers, Their Estimation and Correlation with Chemical Structure, 2nd ed.; Elsevier: Amsterdam, 1976.
5. Chen, X.; Sztandera, L.; Cartwright, H. M. Int J Intell Syst 2008, 23, 22.
6. Bicerano, J. Prediction of Polymers Properties, 2nd ed.; Marcel Dekker: New York, 1996.
7. Yu, X. L.; Yi, B.; Wang, X. Y.; Xie, Z. M. Chem Phys 2007, 332, 115.
8. Katritzky, A. R.; Sild, S.; Lobanov, V.; Karlson, M. J Chem Inf Comput Sci 1998, 38, 300.
9. Mattioni, B. E.; Jurs, P. C. J Chem Inf Comput Sci 2002, 42, 232.
10. Talete srl (Società A Responsabilità Limitata). Dragon for Widows (Software for the Calculation of Molecular Descriptors), version; 5.4-2006-http://www.talete.mi.it/.
11. Ruggieri, F.; D'Archivio, A. A.; Carlucci, G.; Mazzeo, P. J Chromatogr A 2005, 1076, 163.
12. Agatonovic-Kustrin, S.; Beresford, R. J Pharm Biomed Anal 2000, 22, 717.
13. Maier, H. R.; Dandy, G. C. Environ Model Software 2000, 15, 101.
14. Zupan, J.; Gasteiger, J. Neural Networks in Chemistry and Drug Design, 2nd ed.; Wiley-VCH: Weinheim, 1999.
15. Tang, Q. Y.; Feng, M. G. Practical Statistics and DPS Data Processing System; Science: Beijing, 2002.
16. Brandrup, J.; Immergut, E. H.; Grulke, E. A. Polymer Handbook, 4th ed.; Wiley: New York, 1999.
17. Yu, X. L.; Xie, Z. M.; Yi, B.; Wang, X. Y.; Liu, F. Eur Polym J 2007, 43, 818.
18. Navarro, A.; Fernández-Liencres, M. P.; Peña-Ruiz, T.; Granadino- Roldán, J. M.; Fernández-Gómez, M.; Domínguez-Espinos, G.; Sanchís, M. J. Polymer 2009, 50, 317.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, revision B.03; Gaussian: Pittsburgh, PA, 2003.
20. SPSS. SPSS for Windows, release 11.5.0; SPSS: Chicago, 2002.
21. Yu, X. L.; Yi, B.; Liu, F.; Wang, X. Y. React Funct Polym 2008, 68, 1557.
22. Yu, X. L.; Yi, B.; Wang, X. Y. Eur Polym J 2008, 44, 3997.
23. Schuur, J. H.; Paul Selzer, P.; Gasteiger, J. J Chem Inf Comput Sci 1996, 36, 334.