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Predicting the Limit of Control in the ATRP Process: Results from Kinetic Simulations
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.ORCID iD: 0000-0003-0663-0751
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.ORCID iD: 0000-0002-8348-2273
2011 (English)In: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 20, no 9, 814-825 p.Article in journal (Refereed) Published
Abstract [en]

Kinetic simulations are reported, where the ATRP equilibrium constant K(ATRP) is varied and the rates and degree of control in different ATRP systems are evaluated. The apparent rate constant k(app) increases with increasing K(ATRP), but a maximum is reached. The limit of control is passed before the maximum, i.e. when K(ATRP) is increased further, apparent first-order kinetics and well-controlled molecular weights will no longer be obtained. The equilibrium constant at which the limit of control is reached varies linearly with the propagation rate constant. This enables the design of well controlled ATRP systems. The influence of the conversion and chain length dependence of the termination rate constant on the simulation results is discussed.

Place, publisher, year, edition, pages
2011. Vol. 20, no 9, 814-825 p.
Keyword [en]
atom transfer radical polymerization (ATRP), computer modeling, kinetics (polym.), simulations
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-51279DOI: 10.1002/mats.201100031ISI: 000297108200003ScopusID: 2-s2.0-80155184727OAI: diva2:463985
Swedish Research Council
QC 20111212Available from: 2011-12-12 Created: 2011-12-12 Last updated: 2011-12-12Bibliographically approved

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Bergenudd, HelenaJonsson, MatsMalmström, Eva
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