Automated reaction generation for polymer networks. (6th April 2018)

• Record Type: Journal Article
• Authors: Orlova, Yuliia; Kryven, Ivan; Iedema, Piet D.
• Is Part Of: Computers & chemical engineering. Volume 112(2018)
• Page Start: 37
• Page End: 47
• Publication Date: 2018-04-06
• Subjects: Rule-based network generation -- Polymerization -- Reaction network -- Kinetic modeling -- Macromolecular properties; Chemical engineering -- Data processing -- Periodicals; 660.0285
• DOI: 10.1016/j.compchemeng.2018.01.022
• Languages: English
• ISSNs: 0098-1354

Abstract

Abstract: Most of the theoretical studies on polymer kinetics has been performed by manually reducing the chemical system to a few simple reaction mechanisms having a repeatable nature. Not being constrained by such reducibility, this work considers the polymerization as a product of a complex network of reactions that need not to be known in advance. Combining various ideas from graph theory, combinatorics and random graphs, we introduce a new modeling approach to complex polymerization that automatically constructs a reaction network, solves kinetic model, and retrieves such topological properties of the final polymer network as, for instance, distribution of molecular weight. In this way, the new approach acts as an intermediate layer that propagates the knowledge of the basic chemistry in order to capture and understand the complexity of the real world polymerizing systems.