Chemical Engineering Journal 336 (2018) 361–375 Contents lists available at ScienceDirect Chemical Engineering Journal journal homepage: www.elsevier.com/locate/cej Multiscale modeling of poly(lactic acid) production: From reaction conditions to rheology of polymer melt Alexandr Zubov , Gürkan Sin Process and Systems Engineering Center (PROSYS), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Søltofts Plads 229, 2800 Kgs. Lyngby, Denmark GR APHICAL A BSTRACT ARTICLE I NFO ABSTRACT Keywords: Poly(L-lactic acid) (PLLA) is a fully biodegradable bioplastic with promising market potential. The paper deals Poly(lactic) acid with systematic development and analysis of the modeling framework allowing direct mapping between PLLA Mathematical modeling production process conditions and rheological properties of the polymer melt. To achieve this, the framework Monte Carlo simulation builds upon three distinct elements that approach the production process from diﬀerent scales: (i) macroscopic Polymer melt rheology deterministic model of L,L-lactide ring opening polymerization taken from the literature, (ii) microscopic sto- Global sensitivity analysis chastic simulation of the polymerization process based on hybrid Monte Carlo approach, and (iii) mesoscopic Identiﬁability analysis public domain model of polymer chain reptation dynamics. Based on the input reaction conditions, the macro- scale model predicts L,L-lactide conversion and averaged molar mass of PLLA, while
Chemical Engineering Journal – Elsevier
Published: Mar 15, 2018
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