Modeling for polymer design

Barner-Kowollik, C. (2009) Modeling for polymer design. Macromolecular Theory and Simulations, 18(7-8).

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Modeling for Polymer Design is a series of article that demonstrates that polymer science is a field driven by the discovery and development of materials with well-defined properties and applications as gene, vaccine or drug delivery payload. The articles in the series are designed to be used as a bridge between synthesis and modeling. The studies reported largely avoid complex mathematics and equations, focusing on the outcome of a particular modeling exercise. The series will commence with an article by Yohann Guillaneuf and colleagues who examine nitroxide mediated polymerization (NMP) and provide an overview of the influence of the activation/deactivation and other parameters on the livingness of the process. Michelle Coote provides a review of the current facilities available for studying free radical polymerizations through high level ab-initio quantum chemical calculations.

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ID Code: 99203
Item Type: Journal Article
Refereed: Yes
Additional Information: Cited By :1 Export Date: 5 September 2016 CODEN: MTHSE Correspondence Address: Barner-Kowollik, C.; Institut für Technische Chemie und Polymerchemie, Universität Karlsruhe (TH), Karlsruhe Institute of Technology (KIT), Engesserstr. 18, 76128 Karlsruhe, Germany; email: References: Matyjaszewski, K., (2005) Prog. Polym. Sci., 30, p. 858. , See for example [1a]; Matyjaszewski, K., Xia, J., (2001) Chem. Rev., 101, p. 2921; Chiefari, J., Chong, Y.K., Ercole, F., Krstina, J., Jeffery, J., Le, T.P.T., Mayadunne, R., Thang, S.H., (1998) Macromolecules, 31, p. 5559; Hawker, C.J., Bosman, A.W., Harth, E., (2001) Chem. Rev., 101, p. 3661; Kato, M., Kamigaito, M., Sawamoto, M., Higashimura, T., (1995) Macromolecules, 28, p. 1721; Kolb, H.C., Finn, M.G., Sharpless, K.B., (2001) Angew. Chem., 113, p. 2056. , See for example [2a]; (2001) Angew. Chem. Int. Ed., 40, p. 2004; Evans, R.A., (2007) Aust. J. Chem., 60, p. 384; Binder, W.H., Sachsenhofer, R., (2008) Macromol. Rapid Commun., 29, p. 952; Binder, W.H., Sachsenhofer, R., (2007) Macromol. Rapid Commun., 28, p. 15; Moses, J.E., Moorhouse, A.D., (2007) Chem. Soc. Rev., 36, p. 1249; Barner-Kowollik, C., Inglis, A.J., (2009) Macromol. Chem. Phys., 210, p. 987; Tang, W., Matyjaszewski, K., (2008) Macromol. Theory Simul., 17, p. 359. , See for example [3a]; Vana, P., Davis, T.P., Barner-Kowollik, C., (2002) Macromol. Theory Simul., 11, p. 823; (2002) Handbook of Radical Polymerization, , K. Matyjaszewski, T. Davis, Eds., Wiley, New York; Junkers, T., Barner-Kowollik, C., (2008) J. Polym. Sci. - Polym. Chem., 46, p. 7585. , See for example [4a]; Nikitin, A.N., Hutchinson, R.A., (2005) Macromolecules, 38, p. 1581; Nikitin, A.N., Hutchinson, R.A., Buback, M., Hesse, P., (2007) Macromolecules, 40, p. 8631; D'Agosto, F., Charreyre, M.-T., Delolme, F., Dessalces, G., Cramail, H., Deffieux, A., Pichot, C., (2002) Macromolecules, 35, p. 7911. , See for example [5a]; Hasebe, T., Kamigaito, M., Sawamoto, M., (1996) Macromolecules, 29, p. 6100; Kanaoka, S., Eika, Y., Sawamoto, M., Higashimura, T., (1996) Macromolecules, 29, p. 1778; Baskaran, D., Müller, A.H.E., (2007) Prog. Polym. Sci., 32, p. 173. , See for example [6a]; Hsieh, H.L., Quirk, R.P., (1996) Anionic Polymerization: Principles and Practical Applications, , Marcel Dekker, New York; Baskaran, D., Müller, A.H.E., (2009) Controlled and Living Polymerizations: From Mechanisms to Applications, p. 1. , A. H. E. Müller, K. Matyjaszewski, Eds., Wiley-VCH, Weinheim; Odian, G., (2004) Principles of Polymerization, , 4th Edition, John Wiley&Sons, New York, New York; Endo, T., General mechanisms in ring opening polymerization (2009) Handbook of Ring Opening Polymerization, pp. 53-65. , See for example [8a] P. Dubois, P. Coulembier, J.-M. Raquez, Eds., Wiley-VCH, Weinheim; Buchmeiser, M.R., Ring opening metathesis polymerization (2009) Handbook of Ring Opening Polymerization, pp. 197-255. , P. Dubois, P. Coulembier, J.-M. Raquez, Eds., Wiley-VCH, Weinheim; One of the most powerful kinetic computational program packages is PREDICI1, please refer to M. Wulkow, Macromol Theory Simul. 1996, 5, 393. Monte-Carlo approaches as well as a range of other methods for solving the involved coupled differential equations systems have been developed, tooBuback, M., Beuermann, S., (2002) Prog. Polym. Sci., 27, p. 191. , See for example [10a]; Barner-Kowollik, C., Günzler, F., Junkers, T., (2008) Macromolecules, 41, p. 8971; Beuermann, S., (2009) Macromol. Rapid Commun., , 10.1002/marc.200900131; Castignolles, P., Nikitin, A.N., Couvreur, L., Mouraret, G., Charleux, B., Vairon, J.-P., (2006) Macromol. Chem. Phys., 207, p. 81; Izgorodina, E.I., Coote, M.L., (2006) Macromol. Theory Simul., 15, p. 394. , For an example overview article on how ab-initio quantum chemical calculations can be employed to deduce kinetic rate coefficients see for example; Coote, M.L., Barner-Kowollik, C., (2006) Aust. J. Chem., 59, p. 712; Gimes, D., Bertin, D., Lefay, C., Guillaneuf, Y., (2009) Macromol. Theory Simul, , DOI: 10.1002/mats.200900019 in press; Junkers, T., Barner-Kowollik, C., (2009) Macromol. Theory Simul., , DOI: 10.1002/mats.200900025 in press; Coote, M.L., (2009) Macromol. Theory Simul., , in press
Keywords: Ab initio, Activation/deactivation, Complex mathematics, MICHELLE, Nitroxide mediated polymerization, Polymer designs, Polymer science, Drug delivery, Free radicals, Polymers, Quantum chemistry, Free radical polymerization
DOI: 10.1002/mats.200900046
ISSN: 10221344
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 22 Sep 2016 04:50
Last Modified: 09 Oct 2016 22:40

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