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Predicting the Limit of Control in the ATRP Process: Results from Kinetic Simulations
KTH, Skolan för kemivetenskap (CHE), Kemi, Kärnkemi.
KTH, Skolan för kemivetenskap (CHE), Kemi, Kärnkemi.ORCID-id: 0000-0003-0663-0751
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknik.ORCID-id: 0000-0002-8348-2273
2011 (engelsk)Inngår i: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 20, nr 9, s. 814-825Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2011. Vol. 20, nr 9, s. 814-825
Emneord [en]
atom transfer radical polymerization (ATRP), computer modeling, kinetics (polym.), simulations
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Identifikatorer
URN: urn:nbn:se:kth:diva-51279DOI: 10.1002/mats.201100031ISI: 000297108200003Scopus ID: 2-s2.0-80155184727OAI: oai:DiVA.org:kth-51279DiVA, id: diva2:463985
Forskningsfinansiär
Swedish Research Council
Merknad
QC 20111212Tilgjengelig fra: 2011-12-12 Laget: 2011-12-12 Sist oppdatert: 2017-12-08bibliografisk kontrollert

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