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Modeling and simulation of poly(L-lactide) polymerization by ring opening process

Grant number: 16/19847-1
Support type:Scholarships in Brazil - Master
Effective date (Start): March 01, 2017
Effective date (End): December 31, 2018
Field of knowledge:Engineering - Chemical Engineering - Industrial Operations and Equipment for Chemical Engineering
Cooperation agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
Principal researcher:Liliane Maria Ferrareso Lona
Grantee:Raphael Palucci Rosa
Home Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil


The polymer poly (lactic acid), or PLA, has been gaining attention and interest in the past years because of its biodegradable and biocompatible proprieties. PLA can be synthesized mainly by two routes: direct polycondensation or ring opening polymerization (ROP), being the last one the most interesting for the industrial point of view. The ring opening polymerization mechanism of lactide has been investigated by many researches, but there are only a few publications that focus on the mathematical modeling of such polymerization. The objective of this project is the development of a mathematical model and a computational program to predict the ROP of L-lactide using 2-ethylhexanoic acid tin(II) salt (Sn(Oct)2) as catalyst. The novelty of this work is the use of different substances as initiator. Initially 1-dodecanol will be used, as described in literature. After that the functional monomer 1-dodecenol (that presents a double bond that can be broken in a free radical polymerization) will be considered. Another initiator adopted will be the solvent glycerol, which is used as plastifier and presents three OH groups. Finally the nanocellulose, usually used as polymer reinforcement, is considered, because it is rich in OH group. Simulation results will be compared with experimental data available in literature and generated in our research group. It is expected that general software is developed, able to predict the ROP behavior for different types of functional initiators. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
ROSA, RAPHAEL P.; FERREIRA, FILIPE V.; LONA, LILIANE M. F.. Modeling of Ring Opening Polymerization: A short review with insights on how to develop the method of moments. Chemical Engineering Science, v. 246, . (18/12831-8, 16/09588-9, 16/19847-1)
ROSA, RAPHAEL P.; FERREIRA, FILIPE V.; SARAVIA, ANA PAOLA K.; ROCCO, SILVANA A.; SFORCA, MAURICIO L.; GOUVEIA, RUBIA F.; LONA, LILIANE M. F.. A Combined Computational and Experimental Study on the Polymerization of epsilon-Caprolactone. Industrial & Engineering Chemistry Research, v. 57, n. 40, p. 13387-13395, . (16/19847-1, 16/09588-9)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
ROSA, Raphael Palucci. A combined computational and experimental study on the polymerization of L-Lactide and e-Caprolactona. 2019. Master's Dissertation - Universidade Estadual de Campinas (UNICAMP). Faculdade de Engenharia Química Campinas, SP.

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