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Search Results (4)

Search Parameters:
Keywords = PREDICI®

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14 pages, 4606 KiB  
Article
New Aspects on the Modeling of Dithiolactone-Mediated Radical Polymerization of Vinyl Monomers
by Anete Joceline Benitez-Carreón, Jesús Guillermo Soriano-Moro, Eduardo Vivaldo-Lima, Ramiro Guerrero-Santos and Alexander Penlidis
Processes 2019, 7(11), 842; https://doi.org/10.3390/pr7110842 - 10 Nov 2019
Cited by 1 | Viewed by 3239
Abstract
A kinetic model for the dithiolactone-mediated radical polymerization of vinyl monomers based on the persistent radical effect and reversible addition (negligible fragmentation) was used to calculate the polymerization rate and describe molar mass development in the polymerization of methyl methacrylate at 60 °C, [...] Read more.
A kinetic model for the dithiolactone-mediated radical polymerization of vinyl monomers based on the persistent radical effect and reversible addition (negligible fragmentation) was used to calculate the polymerization rate and describe molar mass development in the polymerization of methyl methacrylate at 60 °C, using 2,2-azobisisobutyronitrile (AIBN) as an initiator, as well as dihydro-5-phenyl-2(3H)-thiophenethione (DTL1) and dihydro-2(3H)-thiophenethione (DTL2) as controllers. The model was implemented in the PREDICI commercial software. A good agreement between experimental data and model predictions was obtained. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymerization Processes)
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33 pages, 7477 KiB  
Article
Modeling of the Free Radical Copolymerization Kinetics of n-Butyl Acrylate, Methyl Methacrylate and 2-Ethylhexyl Acrylate Using PREDICI®
by Javier A. Gómez-Reguera, Eduardo Vivaldo-Lima, Vida A. Gabriel and Marc A. Dubé
Processes 2019, 7(7), 395; https://doi.org/10.3390/pr7070395 - 26 Jun 2019
Cited by 16 | Viewed by 6203
Abstract
Kinetic modeling of the bulk free radical copolymerizations of n-butyl acrylate (BA) and 2-ethylhexyl acrylate (EHA); methyl methacrylate (MMA) and EHA; as well as BA, MMA and EHA was performed using the software PREDICI®. Predicted results of conversion versus time, composition [...] Read more.
Kinetic modeling of the bulk free radical copolymerizations of n-butyl acrylate (BA) and 2-ethylhexyl acrylate (EHA); methyl methacrylate (MMA) and EHA; as well as BA, MMA and EHA was performed using the software PREDICI®. Predicted results of conversion versus time, composition versus conversion, and molecular weight development are compared against experimental data at different feed compositions. Diffusion-controlled effects and backbiting for BA were incorporated into the model as they proved to be significant in these polymerizations. The set of estimated global parameters allows one to assess the performance of these copolymerization systems over a wide range of monomer compositions. Full article
(This article belongs to the Special Issue Modeling, Simulation and Control of Chemical Processes)
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15 pages, 2409 KiB  
Article
RAFT Polymerization of Tert-Butyldimethylsilyl Methacrylate: Kinetic Study and Determination of Rate Coefficients
by Minh Ngoc Nguyen, André Margaillan, Quang Trung Pham and Christine Bressy
Polymers 2018, 10(2), 224; https://doi.org/10.3390/polym10020224 - 24 Feb 2018
Cited by 6 | Viewed by 7236
Abstract
Well-defined poly(tert-butyldimethylsilyl methacrylate)s (TBDMSMA) were prepared by the reversible addition-fragmentation chain transfer (RAFT) process using cyanoisopropyl dithiobenzoate (CPDB) as chain-transfer agents (CTA). The experimentally obtained molecular weight distributions are narrow and shift linearly with monomer conversion. Propagation rate coefficients (k [...] Read more.
Well-defined poly(tert-butyldimethylsilyl methacrylate)s (TBDMSMA) were prepared by the reversible addition-fragmentation chain transfer (RAFT) process using cyanoisopropyl dithiobenzoate (CPDB) as chain-transfer agents (CTA). The experimentally obtained molecular weight distributions are narrow and shift linearly with monomer conversion. Propagation rate coefficients (kp) and termination rate coefficients (kt) for free radical polymerization of TBDMSMA have been determined for a range of temperature between 50 and 80 °C using the pulsed laser polymerization-size-exclusion chromatography (PLP-SEC) method and the kinetic method via steady-state rate measurement, respectively. The CPDB-mediated RAFT polymerization of TBDMSMA has been subjected to a combined experimental and PREDICI modeling study at 70 °C. The rate coefficient for the addition reaction to RAFT agent (kβ1, kβ2) and to polymeric RAFT agent (kβ) is estimated to be approximately 1.8 × 104 L·mol−1·s−1 and for the fragmentation reaction of intermediate RAFT radicals in the pre-equilibrium (k-β1, k-β2) and main equilibrium (k-β) is close to 2.0 × 10−2 s−1. The transfer rate coefficient (ktr) to cyanoisopropyl dithiobenzoate is found to be close to 9.0 × 103 L·mol−1·s−1 and the chain-transfer constant (Ctr) for CPDB-mediated RAFT polymerization of TBDMSMA is about 9.3. Full article
(This article belongs to the Special Issue RAFT Living Radical Polymerization and Self-Assembly)
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11 pages, 2177 KiB  
Article
Modeling of the Copolymerization Kinetics of n-Butyl Acrylate and d-Limonene Using PREDICI ®
by Shanshan Ren, Eduardo Vivaldo-Lima and Marc A. Dubé
Processes 2016, 4(1), 1; https://doi.org/10.3390/pr4010001 - 24 Dec 2015
Cited by 7 | Viewed by 7261
Abstract
Kinetic modeling of the bulk copolymerization of d-limonene (Lim) and n-butyl acrylate (BA) at 80 °C was performed using PREDICI®. Model predictions of conversion, copolymer composition and average molecular weights are compared to experimental data at five different feed [...] Read more.
Kinetic modeling of the bulk copolymerization of d-limonene (Lim) and n-butyl acrylate (BA) at 80 °C was performed using PREDICI®. Model predictions of conversion, copolymer composition and average molecular weights are compared to experimental data at five different feed compositions (BA mol fraction = 0.5 to 0.9). The model illustrates the significant effects of degradative chain transfer due to the allylic structure of Lim as well as the intramolecular chain transfer mechanism due to BA. Full article
(This article belongs to the Special Issue Polymer Modeling, Control and Monitoring)
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