2022
DOI: 10.1021/acs.macromol.2c00821
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Compatibilization Efficiency of Graft Copolymers in Incompatible Polymer Blends: Dissipative Particle Dynamics Simulations Combined with Machine Learning

Abstract: Graft copolymers are widely used as compatibilizers in homopolymer blends. Computational modeling techniques for predicting the compatibilization efficiency of such polymeric materials have substantially accelerated their development. We employ an efficient particle-based simulation method, namely dissipative particle dynamics (DPD), to systematically investigate the compatibilization efficiency of graft copolymers for a wide range of design parameters such as polymer chemistry, backbone and side chain lengths… Show more

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Cited by 10 publications
(21 citation statements)
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“…[58] Starting from combining ML algorithms and dissipative particle dynamics (DPD) simulation, Zhou and co-workers have developed a framework for rapid prediction of the compatibility efficiency of graft polymers, which is helpful for high-level design of compatibility polymers. [59,60] These successful combination of molecular dynamics simulations and machine learning illustrate the feasibility of this approach.…”
Section: Introductionmentioning
confidence: 88%
“…[58] Starting from combining ML algorithms and dissipative particle dynamics (DPD) simulation, Zhou and co-workers have developed a framework for rapid prediction of the compatibility efficiency of graft polymers, which is helpful for high-level design of compatibility polymers. [59,60] These successful combination of molecular dynamics simulations and machine learning illustrate the feasibility of this approach.…”
Section: Introductionmentioning
confidence: 88%
“…7 Similarly, for graft polymers, where the backbone of the polymer chain weaves across the interface, a greater compatibilization efficiency is found due to improved stress transfer between the phases. [8][9][10] Another category within advanced architectural BCPs is derived from combining multiple linear BCPs at a central point or sequentially along linear backbone, forming star or bottlebrush BCPs. 11,12 These architectures having multiple BCP chains per molecule can further enhance the binding energy per molecule.…”
Section: Introductionmentioning
confidence: 99%
“…The compatibility of TPU/MVQ blends is very poor, and the addition of some compatibilizers is an effective way to solve this problem, which can also increase the interfacial adhesion and optimize the morphology of TPU/MVQ blends. [9][10][11][12][13][14][15] In early studies, the compatibilizers of TPU/MVQ blends mainly included some block copolymers, 16,17 graft copolymers [18][19][20][21] and homo-copolymers, 10 such as the polydimethylsiloxane-polybutadiene-polyurethane triblock copolymer (PU-PB-PDMS), 22 the homo-copolymer of ethylene and methyl acrylate (EMA), 10 and the polyurethane-polysiloxane copolymers (PU-co-PSi). 9 However, the molecular chains of these copolymer compatibilizers are prone to curling and folding, and then form micelles and migrate into one phase during the blending process.…”
Section: Introductionmentioning
confidence: 99%