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Published in: Journal of Polymer Research 6/2020

01-06-2020 | ORIGINAL PAPER

Monte Carlo Simulation on the Ternary Self-Condensing Vinyl Polymerization System with Semi-Batch Process

Authors: Qian-Qian Wang, Jiang-Tao Li, Fang Gu, Hai-Jun Wang

Published in: Journal of Polymer Research | Issue 6/2020

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Abstract

A Monte Carlo simulation on the ternary self-condensing vinyl polymerization system under the semi-batch mode is presented, where reactants are composed of comonomers (inimers and monomers) and multi-functionality core initiators. For the semi-batch process in the system, we mainly consider the influence of three feeding ways on the average polymeric quantities (weight-average molecular weight and polydispersity index) of hyperbranched polymers, where core initiators and comonomers are fed into the reactor at different time (or equivalently, at different conversions of vinyl group). As expected, the semi-batch process has a significant effect on the average properties of polymers, and therefore the feeding schedule can be predetermined to prepare polymers with desired properties.

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Literature
1.
go back to reference Fréchet JMJ, Henmi M, Gitsov I, Aoshima S, Leduc MR, Grubbs RB (1995) Self-condensing vinyl polymerization: an approach to dendritic materials. Science 269(5227):1080–1083PubMed Fréchet JMJ, Henmi M, Gitsov I, Aoshima S, Leduc MR, Grubbs RB (1995) Self-condensing vinyl polymerization: an approach to dendritic materials. Science 269(5227):1080–1083PubMed
2.
go back to reference Gao C, Yan DY, Frey H (2011) Hyperbranched polymers: synthesis, properties, and applications. John Wiley & Sons, Inc., Hoboken Gao C, Yan DY, Frey H (2011) Hyperbranched polymers: synthesis, properties, and applications. John Wiley & Sons, Inc., Hoboken
3.
go back to reference Voit BI, Lederer A (2009) Hyperbranched and highly branched polymer architectures-synthetic strategies and major characterization aspects. Chem Rev 109(11):5924–5973PubMed Voit BI, Lederer A (2009) Hyperbranched and highly branched polymer architectures-synthetic strategies and major characterization aspects. Chem Rev 109(11):5924–5973PubMed
4.
go back to reference Zheng YC, Li SP, Weng ZL, Gao C (2015) Hyperbranched polymers: advances from synthesis to applications. Chem Soc Rev 44(12):4091–4130PubMed Zheng YC, Li SP, Weng ZL, Gao C (2015) Hyperbranched polymers: advances from synthesis to applications. Chem Soc Rev 44(12):4091–4130PubMed
5.
go back to reference Alfurhood JA, Bachler PR, Sumerlin BS (2016) Hyperbranched polymers via RAFT self-condensing vinyl polymerization. Polym Chem 7(20):3361–3369 Alfurhood JA, Bachler PR, Sumerlin BS (2016) Hyperbranched polymers via RAFT self-condensing vinyl polymerization. Polym Chem 7(20):3361–3369
6.
go back to reference Sudo Y, Kawai R, Nabae Y, Hayakawa T, Kakimoto M (2018) Self-condensing vinyl polymerization of a switchable chain transfer monomer for facile synthesis of star-shaped block copolymers. Appl Surf Sci 3:166 Sudo Y, Kawai R, Nabae Y, Hayakawa T, Kakimoto M (2018) Self-condensing vinyl polymerization of a switchable chain transfer monomer for facile synthesis of star-shaped block copolymers. Appl Surf Sci 3:166
7.
go back to reference Gao J, Kong LZ, Wang C, Zhai GQ, Ren Q, Jiang BB (2009) Aqueous self-condensing atom transfer radical copolymerization of a water-soluble inimer with cationic comonomer to prepare hyperbranched cationic polyelectrolytes. Polym Int 58(7):790–799 Gao J, Kong LZ, Wang C, Zhai GQ, Ren Q, Jiang BB (2009) Aqueous self-condensing atom transfer radical copolymerization of a water-soluble inimer with cationic comonomer to prepare hyperbranched cationic polyelectrolytes. Polym Int 58(7):790–799
8.
go back to reference Li SP, Omi M, Cartieri F, Konkolewicz D, Mao G, Gao HF, Averick SE, Mishina Y, Matyjaszewski K (2018) Cationic hyperbranched polymers with biocompatible shells for siRNA delivery. Biomacromolecules 19(9):3754–3765PubMedPubMedCentral Li SP, Omi M, Cartieri F, Konkolewicz D, Mao G, Gao HF, Averick SE, Mishina Y, Matyjaszewski K (2018) Cationic hyperbranched polymers with biocompatible shells for siRNA delivery. Biomacromolecules 19(9):3754–3765PubMedPubMedCentral
9.
go back to reference Hong LX, Yang SH, He JP (2015) Molecular engineering of branched polymers through 1,1-diphenyl-ethylene chemistry and anionic polymerization. Eur Polym J 65:171–190 Hong LX, Yang SH, He JP (2015) Molecular engineering of branched polymers through 1,1-diphenyl-ethylene chemistry and anionic polymerization. Eur Polym J 65:171–190
10.
go back to reference Simon PFW, Müller AHE (2001) Synthesis of hyperbranched and highly branched methacrylates by self-condensing group transfer copolymerization. Macromolecules 34(18):6206–6213 Simon PFW, Müller AHE (2001) Synthesis of hyperbranched and highly branched methacrylates by self-condensing group transfer copolymerization. Macromolecules 34(18):6206–6213
11.
go back to reference Georgi U, Erber M, Stadermann J, Abulikemu M, Komber H, Lederer A, Voit B (2010) New approaches to hyperbranched poly(4-chloromethylstyrene) and introduction of various functional end groups by polymer-analogous reactions. J Polym Sci, Part A: Polym Chem 48(10):2224–2235 Georgi U, Erber M, Stadermann J, Abulikemu M, Komber H, Lederer A, Voit B (2010) New approaches to hyperbranched poly(4-chloromethylstyrene) and introduction of various functional end groups by polymer-analogous reactions. J Polym Sci, Part A: Polym Chem 48(10):2224–2235
12.
go back to reference Zhao TY, Zheng Y, Poly J, Wang WX (2013) Controlled multi-vinyl monomer homopolymerization through vinyl oligomer combination as a universal approach to hyperbranched architectures. Nat Commun 4:1873PubMed Zhao TY, Zheng Y, Poly J, Wang WX (2013) Controlled multi-vinyl monomer homopolymerization through vinyl oligomer combination as a universal approach to hyperbranched architectures. Nat Commun 4:1873PubMed
13.
go back to reference Müller AHE, Yan DY, Wulkow M (1997) Molecular parameters of hyperbranched polymers made by self-condensing vinyl polymerization. 1. Molecular weight distribution. Macromolecules 30(23):7015–7023 Müller AHE, Yan DY, Wulkow M (1997) Molecular parameters of hyperbranched polymers made by self-condensing vinyl polymerization. 1. Molecular weight distribution. Macromolecules 30(23):7015–7023
14.
go back to reference Yan DY, Müller AHE, Matyjaszewski K (1997) Molecular parameters of hyperbranched polymers made by self-condensing vinyl polymerization. 2. Degree of branching. Macromolecules 30(23):7024–7033 Yan DY, Müller AHE, Matyjaszewski K (1997) Molecular parameters of hyperbranched polymers made by self-condensing vinyl polymerization. 2. Degree of branching. Macromolecules 30(23):7024–7033
15.
go back to reference Radke W, Litvinenko G, Müller AHE (1998) Effect of core-forming molecules on molecular weight distribution and degree of branching in the synthesis of hyperbranched polymers. Macromolecules 31(2):239–248 Radke W, Litvinenko G, Müller AHE (1998) Effect of core-forming molecules on molecular weight distribution and degree of branching in the synthesis of hyperbranched polymers. Macromolecules 31(2):239–248
16.
go back to reference Zhou ZP, Yan DY (2008) A general model for the kinetics of self-condensing vinyl polymerization. Macromolecules 41(12):4429–4434 Zhou ZP, Yan DY (2008) A general model for the kinetics of self-condensing vinyl polymerization. Macromolecules 41(12):4429–4434
17.
go back to reference Zhou ZP, Wang GJ, Yan DY (2008) Kinetic analysis of self-condensing vinyl polymerization with unequal reactivities. Chin Sci Bull 53(22):3516–3521 Zhou ZP, Wang GJ, Yan DY (2008) Kinetic analysis of self-condensing vinyl polymerization with unequal reactivities. Chin Sci Bull 53(22):3516–3521
18.
go back to reference Zhou ZP, Yan DY (2009) Effect of multifunctional initiator on self-condensing vinyl polymerization with nonequal molar ratio of stimulus to monomer. Macromolecules 42(12):4047–4052 Zhou ZP, Yan DY (2009) Effect of multifunctional initiator on self-condensing vinyl polymerization with nonequal molar ratio of stimulus to monomer. Macromolecules 42(12):4047–4052
19.
go back to reference Yan DY, Zhou ZP, Müller AHE (1999) Molecular weight distribution of hyperbranched polymers generated by self-condensing vinyl polymerization in presence of a multifunctional initiator. Macromolecules 32(2):245–250 Yan DY, Zhou ZP, Müller AHE (1999) Molecular weight distribution of hyperbranched polymers generated by self-condensing vinyl polymerization in presence of a multifunctional initiator. Macromolecules 32(2):245–250
20.
go back to reference He XH, Liang HJ, Pan CY (2001) Monte Carlo simulation of hyperbranched copolymerizations in the presence of a multifunctional initiator. Macromol Theory Simul 10(3):196–203 He XH, Liang HJ, Pan CY (2001) Monte Carlo simulation of hyperbranched copolymerizations in the presence of a multifunctional initiator. Macromol Theory Simul 10(3):196–203
21.
go back to reference Cheng KC (2003) Kinetic model of hyperbranched polymers formed by self-condensing vinyl polymerization of AB* monomers in the presence of multifunctional core molecules with different reactivities. Polymer 44(3):877–882 Cheng KC (2003) Kinetic model of hyperbranched polymers formed by self-condensing vinyl polymerization of AB* monomers in the presence of multifunctional core molecules with different reactivities. Polymer 44(3):877–882
22.
go back to reference Cheng KC, Chuang TH, Chang JS, Guo WJ, Su WF (2005) Effect of feed rate on structure of hyperbranched polymers formed by self-condensing vinyl polymerization in semibatch reactor. Macromolecules 38(20):8252–8257 Cheng KC, Chuang TH, Chang JS, Guo WJ, Su WF (2005) Effect of feed rate on structure of hyperbranched polymers formed by self-condensing vinyl polymerization in semibatch reactor. Macromolecules 38(20):8252–8257
23.
go back to reference Zhao ZF, Wang HJ, Ba XW (2011) Statistical properties for the self-condensing vinyl polymerization in presence of multifunctional core initiators. Polymer 52(3):854–865 Zhao ZF, Wang HJ, Ba XW (2011) Statistical properties for the self-condensing vinyl polymerization in presence of multifunctional core initiators. Polymer 52(3):854–865
24.
go back to reference Litvinenko GI, Simon PFW, Müller AHE (1999) Molecular parameters of hyperbranched copolymers obtained by self-condensing vinyl copolymerization. 1. Equal rate constants. Macromolecules 32(8):2410–2419 Litvinenko GI, Simon PFW, Müller AHE (1999) Molecular parameters of hyperbranched copolymers obtained by self-condensing vinyl copolymerization. 1. Equal rate constants. Macromolecules 32(8):2410–2419
25.
go back to reference Litvinenko GI, Simon PFW, Müller AHE (2001) Molecular parameters of hyperbranched copolymers obtained by self-condensing vinyl copolymerization, 2. Non-equal rate constants. Macromolecules 34(8):2418–2426 Litvinenko GI, Simon PFW, Müller AHE (2001) Molecular parameters of hyperbranched copolymers obtained by self-condensing vinyl copolymerization, 2. Non-equal rate constants. Macromolecules 34(8):2418–2426
26.
go back to reference Litvinenko GI, Müller AHE (2002) Molecular weight averages and degree of branching in self-condensing vinyl copolymerization in the presence of multifunctional initiators. Macromolecules 35(12):4577–4583 Litvinenko GI, Müller AHE (2002) Molecular weight averages and degree of branching in self-condensing vinyl copolymerization in the presence of multifunctional initiators. Macromolecules 35(12):4577–4583
27.
go back to reference Zhou ZP, Yan DY (2010) Kinetic theory of self-condensing vinyl polymerization. Sci China Chem 53(12):2429–2439 Zhou ZP, Yan DY (2010) Kinetic theory of self-condensing vinyl polymerization. Sci China Chem 53(12):2429–2439
28.
go back to reference Tobita H (2015) Markovian approach to self-condensing vinyl polymerization: distributions of molecular weights, degrees of branching, and molecular dimensions. Macromol Theory Simul 24(2):117–132 Tobita H (2015) Markovian approach to self-condensing vinyl polymerization: distributions of molecular weights, degrees of branching, and molecular dimensions. Macromol Theory Simul 24(2):117–132
29.
go back to reference Hong XZ, Zhao ZF, Wang HJ, Ba XW (2015) The radius of gyration for a ternary self-condensing vinyl polymerization system. Sci China Chem 58(12):1875–1883 Hong XZ, Zhao ZF, Wang HJ, Ba XW (2015) The radius of gyration for a ternary self-condensing vinyl polymerization system. Sci China Chem 58(12):1875–1883
30.
go back to reference Wang R, Luo YW, Li BG, Sun XY, Zhu SP (2006) Design and control of copolymer composition distribution in living radical polymerization using semi-batch feeding policies: a model simulation. Macromol Theory Simul 15(4):356–368 Wang R, Luo YW, Li BG, Sun XY, Zhu SP (2006) Design and control of copolymer composition distribution in living radical polymerization using semi-batch feeding policies: a model simulation. Macromol Theory Simul 15(4):356–368
31.
go back to reference Wang DM, Li XH, Wang WJ, Gong X, Li BG, Zhu SP (2012) Kinetics and modeling of semi-batch RAFT copolymerization with hyperbranching. Macromolecules 45(1):28–38 Wang DM, Li XH, Wang WJ, Gong X, Li BG, Zhu SP (2012) Kinetics and modeling of semi-batch RAFT copolymerization with hyperbranching. Macromolecules 45(1):28–38
32.
go back to reference Wang DM, Wang WJ, Li BG, Zhu SP (2013) Semibatch RAFT polymerization for branched polyacrylamide production: effect of divinyl monomer feeding policies. AICHE J 59(4):1322–1333 Wang DM, Wang WJ, Li BG, Zhu SP (2013) Semibatch RAFT polymerization for branched polyacrylamide production: effect of divinyl monomer feeding policies. AICHE J 59(4):1322–1333
33.
go back to reference Ilchev A, Pfukwa R, Hlalele L, Smit M, Klumperman B (2015) Improved control through a semi-batch process in RAFT-mediated polymerization utilizing relatively poor leaving groups. Polym Chem 6:7945–7948 Ilchev A, Pfukwa R, Hlalele L, Smit M, Klumperman B (2015) Improved control through a semi-batch process in RAFT-mediated polymerization utilizing relatively poor leaving groups. Polym Chem 6:7945–7948
34.
go back to reference Gillespie DT (1976) A general method for numerically simulating the stochastic time evolution of coupled chemical reactions. J Comput Phys 22(4):403–434 Gillespie DT (1976) A general method for numerically simulating the stochastic time evolution of coupled chemical reactions. J Comput Phys 22(4):403–434
35.
go back to reference Yang YL, Zhang HD (1993) Monte Carlo methods in polymer science. Fudan University Press, Shanghai Yang YL, Zhang HD (1993) Monte Carlo methods in polymer science. Fudan University Press, Shanghai
36.
go back to reference Gillespie DT (2007) Stochastic simulation of chemical kinetics. Annu Rev Phys Chem 58(1):35–55PubMed Gillespie DT (2007) Stochastic simulation of chemical kinetics. Annu Rev Phys Chem 58(1):35–55PubMed
37.
go back to reference Laurenzi IJ, Diamond SL (1999) Monte Carlo simulation of the heterotypic aggregation kinetics of platelets and neutrophils. Biophys J 77(3):1733–1746PubMedPubMedCentral Laurenzi IJ, Diamond SL (1999) Monte Carlo simulation of the heterotypic aggregation kinetics of platelets and neutrophils. Biophys J 77(3):1733–1746PubMedPubMedCentral
38.
go back to reference Laurenzi IJ, Diamond SL (2003) Kinetics of random aggregation-fragmentation processes with multiple components. Phys Rev E 67(5):051103 Laurenzi IJ, Diamond SL (2003) Kinetics of random aggregation-fragmentation processes with multiple components. Phys Rev E 67(5):051103
39.
go back to reference Zhao ZF (2011) A statistical theory for self-condensing vinyl polymerization. PhD, Hebei University, Baoding Zhao ZF (2011) A statistical theory for self-condensing vinyl polymerization. PhD, Hebei University, Baoding
40.
go back to reference Zhou ZP, Hao TF, Yan DY (2015) Kinetic model of the amphiphilic copolymers with hyperbranched core formed by AB2 monomer and Bf initiator. Macromol Theory Simul 24(3):271–278 Zhou ZP, Hao TF, Yan DY (2015) Kinetic model of the amphiphilic copolymers with hyperbranched core formed by AB2 monomer and Bf initiator. Macromol Theory Simul 24(3):271–278
41.
go back to reference Cheng KC (2003) Effect of feed rate on structure of hyperbranched polymers formed by stepwise addition of AB2 monomers into multifunctional cores. Polymer 44(4):1259–1266 Cheng KC (2003) Effect of feed rate on structure of hyperbranched polymers formed by stepwise addition of AB2 monomers into multifunctional cores. Polymer 44(4):1259–1266
42.
go back to reference Cheng KC (2014) Effect of feed rate of monofunctional monomers on structure of hyperbranched copolymers formed by self-condensing vinyl copolymerization in semibatch reactor. Eur Polym J 60:98–105 Cheng KC (2014) Effect of feed rate of monofunctional monomers on structure of hyperbranched copolymers formed by self-condensing vinyl copolymerization in semibatch reactor. Eur Polym J 60:98–105
43.
go back to reference Cheng KC, Lai WJ (2017) Effect of feed rate of end-capping molecules on structure of hyperbranched polymers formed from monomers A2 and B4 in semibatch process. Eur Polym J 89:339–348 Cheng KC, Lai WJ (2017) Effect of feed rate of end-capping molecules on structure of hyperbranched polymers formed from monomers A2 and B4 in semibatch process. Eur Polym J 89:339–348
44.
go back to reference Wang YM, Chang PY, Zhao ZF, Wang HJ (2017) Monte Carlo simulations of cyclization in hyperbranched system of ABg type with solvent effect. J Polym Res 24(1):4 Wang YM, Chang PY, Zhao ZF, Wang HJ (2017) Monte Carlo simulations of cyclization in hyperbranched system of ABg type with solvent effect. J Polym Res 24(1):4
Metadata
Title
Monte Carlo Simulation on the Ternary Self-Condensing Vinyl Polymerization System with Semi-Batch Process
Authors
Qian-Qian Wang
Jiang-Tao Li
Fang Gu
Hai-Jun Wang
Publication date
01-06-2020
Publisher
Springer Netherlands
Published in
Journal of Polymer Research / Issue 6/2020
Print ISSN: 1022-9760
Electronic ISSN: 1572-8935
DOI
https://doi.org/10.1007/s10965-020-02118-0

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