Parsa, A. M. and Kozhan, I. and Wulkow, M. and Hutchinson, R. A. (2014) Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches. Macromolecular Theory and Simulations, 23 (3). pp. 207-217. ISSN 10221344
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Official URL: http://doi.wiley.com/10.1002/mats.201300156
Abstract
The distribution of functional groups in polymer chains produced in radical copolymerization by starved-feed semibatch operation is simulated using three different methodologies. Even under perfect control of the overall copolymer composition, a significant fraction of the polymer chains produced contain no functionality. A deterministic model is formulated to separately track the homopolymer chains that are produced without the desired functionality, a Monte Carlo (MC) model is written to represent the system, and a hybrid deterministic/MC approach is taken using new capabilities within the software package PREDICI. The advantages and disadvantages of each approach are discussed.
| Item Type: | Article |
|---|---|
| Subjects: | Mathematical and Computer Sciences |
| Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group |
| ID Code: | 1368 |
| Deposited By: | BioComp Admin |
| Deposited On: | 21 Jan 2014 11:59 |
| Last Modified: | 18 Jul 2014 10:23 |
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