Multi-Polymerization: From Simple to Complex

Ge, Meng-Qi; Wang, Xiang-Yi; Ren, Ning; Tong, Gangsheng; Zhu, Xinyuan

doi:10.1007/s10118-022-2836-8

Cited by 5 publications

(4 citation statements)

References 69 publications

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“…The orthogonal polymerization, wherein different polymerization mechanisms proceed simultaneously without mutual influence, is an effective synthetic methodology for efficiently constructing BCPs. 41 The ring-opening polymerizations (ROPs) of N -electron-donating aziridines, such as N -benzylaziridine, proceed favorably via cationic polymerization in the presence of Lewis acids (LAs), 42 and the ROP of TMC proceeds favorably via anionic polymerization. 43 The orthogonal copolymerization of BMA and TMC, where the CROP of BMA and the AROP of TMC proceed simultaneously, is supposed to be an effective strategy for synthesizing PBMA- b -PTMC BCPs.…”

Section: Resultsmentioning

confidence: 99%

Orthogonal polymerization of aziridine with cyclic carbonates for constructing amphiphilic block copolymers

Guo,

Gu,

Yue

et al. 2023

Polym. Chem.

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Section: Resultsmentioning

confidence: 99%

Orthogonal polymerization of aziridine with cyclic carbonates for constructing amphiphilic block copolymers

Guo,

Gu,

Yue

et al. 2023

Polym. Chem.

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“…The simulation protocol can be extended to other complicated polymerizations such as cross-linking once the molecular force field is well parametrized and the reaction mechanism is fully validated. An important application of reactive MD is to elucidate the microscopic origins of complex multiple polymerization systems where two or more polymerization mechanisms are involved to fabricate functional polymeric materials. − We hope it offers a new pathway for a large-scale simulation of polymerization dynamics and stimulates further computational investigations of the relation among reaction processing conditions, polymerization kinetics, and polymer product properties.…”

Section: Discussionmentioning

confidence: 99%

Reactive Molecular Simulation with Size Extrapolation to Bridge the Polymerization Mechanism and Kinetics

Chen,

Wu,

et al. 2024

Macromolecules

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Reactive molecular dynamics (MD) is performed to simulate polymerization and bridge the microscopic reaction behavior with kinetics. The reaction rate constant computed by MD simulations shows size dependence and can be extrapolated to estimate the corresponding rate constant at the macroscopic scale. Polymerization of Lennard-Jones monomers with a free radical mechanism is simulated to demonstrate that the reactive simulation with size extrapolation is capable of the qualitative modeling reaction kinetics of chain growth and chain transfer reactions. The approach is extended to the polymerization of polystyrene (PS) by a living free radical polymerization mechanism, in which ethylbenzene is represented by all-atom and coarse-grained molecular representations. The kinetics behavior of PS chain growth agrees favorably with experiments, and the yielded PS product displays a narrow distribution with a polydispersity index of 1.04 for >90% conversion of styrene monomers. The comparisons of simulation results between all-atom and coarse-grained models show that the kinetics and reaction dynamics of the polymerization of PS are consistent at both levels. The method demonstrates the possibility of using reactive MD with size extrapolation to model the polymerization kinetics of real systems, which paves the way toward large-scale modeling of polymerization bridging the reaction mechanism and kinetics and further provides new insights into reaction kinetics from a computational perspective.

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“…Characterization 1 H NMR spectra were measured on a Bruker AVANCE III 400 MHz instrument at room temperature with CDCl 3 or DMSO-d 6 as the solvent. Molecular weights and molecular weight distribution of the copolymers were estimated by gelpermeation chromatography (GPC; Waters 1515 GPC) at 35 °C with DMF as the eluent. The columns for DMF (containing 0.01 M LiBr) as an eluent included 10 μm MIXED-BLS, 5 μm MIXED-C, and 5 μm MIXED-D.…”

Section: Methodsmentioning

confidence: 99%

“…We have previously reported the interactions between ring-opening metathesis (ROM)/cross metathesis (CM) binary polymerization, and developed a kinetic model to quantify the degree of interaction between the two mechanisms. [33][34][35] Based on this theoretical model, the interaction between RAFT polymerization and ROP in the graft copolymer synthesis was studied. A kinetic model for RAFT/ ROP of HEAA and ε-CL was proposed.…”

Section: Introductionmentioning

confidence: 99%