Advanced Kinetic Parameter Fit Applied to Radical Copolymerizations. Issue 1 (23rd December 2016)

• Record Type: Journal Article
• Authors: Hosemann, Benjamin; Drache, Marco; Beuermann, Sabine
• Other Names: Pauer Werner guestEditor.; Moritz Hans‐Ulrich guestEditor.
• Is Part Of: Macromolecular symposia. Volume 370:Issue 1(2016)
• Page Start: 17
• Page End: 25
• Publication Date: 2016-12-23
• Subjects: computer modeling -- kinetics (polym.) -- Monte Carlo simulation; Macromolecules -- Congresses; Polymers -- Congresses; Polymerization -- Congresses; Macromolecules -- Periodicals; Polymers -- Periodicals; Polymerization -- Periodicals; 547.705
• DOI: 10.1002/masy.201600095
• Languages: English
• ISSNs: 1022-1360

Abstract

Summary: The approach used for fitting kinetic coefficients to experimental polymerization data is of minor importance as long as the simulation of the quantities to be compared is sufficiently fast. Whenever the simulation is slowed down, for example due to transfer to polymer reactions involved, the fit has to be performed using as few iteration steps as possible. In this work, the simulation aims for the relation between branching and radius of gyration, therefore the kinetic simulation is coupled with a random walk approach, enlarging the computational demands further. A Markov Chain fit is used, enabling an optimal usage of the resources.