Repository: Freie Universit├Ąt Berlin, Math Department

Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches

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

Full text not available from this repository.

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

Repository Staff Only: item control page