General model for step-growth polymerization of hyperbanched AfiBgi-type polymers
May 20-25, 2018
In the search for innovative materials, the design of new polymers is of immense importance. Step-growth polymerization covers major groups of polymers as e.g. polyesters, polyamides, polyurethanes, as well as many more. Hence, there is a high demand for models that can predict properties of new materials in an efficient and economic manner, avoiding (or at least reducing) the necessity of expensive and time consuming computational simulations and experiments.
In AfiBgi step-growth polymerization a mixtu
re of arbitrary (multi-)functional monomers carrying two different types of functional groups (A and B) reacts to form higher order hyperbranched structures. We propose a generic and in many parts analytic model for step-growth polymerization that can be applied for any AfiBgi system. It combines two modeling steps: The first step, referred to as kinetic monomer model (see Figure 1), focuses on the monomer units and how they alter during the polymerization process. We predict the degree distribution over time, i.e. the probability of a monomer unit to be connected to an arbitrary number of neighbors. This degree distribution serves as input for a directed random graph (second step, Figure 2) that recovers the molecular weight distribution of the polymer, predicts the gel point, and provides the radius of gyration.
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Verena Schamboeck, Ivan Kryven, and Piet Iedema, "General model for step-growth polymerization of hyperbanched AfiBgi-type polymers" in "Polymer Reaction Engineering X (PRE 10)", John Tsavalas, University of New Hampshire, USA Fouad Teymour, Illinois Institute of Technology, USA Jeffrey Stubbs, HP Inc., USA Jose R. Leiza, University of the Basque Country, Spain Eds, ECI Symposium Series, (2018). https://dc.engconfintl.org/prex/13