Effect of temperature, rate, and molecular weight on the failure behavior of soft block copoly(ether–ester) thermoplastic elastomers

Sbrescia, Simone; Ju, Jianzhu; Creton, Costantino; Engels, Tap Tom; Seitz, Michelle E.

doi:10.1039/d3sm00210a

Cited by 3 publications

(3 citation statements)

References 63 publications

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“…For what concerns high deformations, increasing the strain rate is expected to enhance the strain hardening in the nonlinear regime and possibly cause a premature failure of the material [44,45].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Nacre-like composites with a soft thermoplastic elastomer matrix

Rajinthan,

Fritz,

Galkov

et al. 2023

Composites Science and Technology

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Section: Mechanical Propertiesmentioning

confidence: 99%

Nacre-like composites with a soft thermoplastic elastomer matrix

Rajinthan,

Fritz,

Galkov

et al. 2023

Composites Science and Technology

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“…Thermosets, characterized by the presence of irreversible polymer cross-links and enhanced mechanical properties, are foundational to numerous technological applications ranging from automotive components and aerospace structures to medical devices and protective coatings. − The robust nature of thermosets along with their adaptability have ushered in new horizons for material innovations. , Central to maximizing the potential of thermosets in these domains is an in-depth understanding of their fracture behaviors. − Recent advancements in computational tools and experimental techniques have provided insights into the fracture of thermosets. − However, the atomic-scale processes governing these behaviors have been less explored. Delving into this atomic realm promises not only enhanced material predictability but also the prospect of tailored design. , Nevertheless, this pursuit presents formidable challenges: accurate atomic-level modeling of thermoset fracture necessitates substantial computational resources, especially when elucidating intricate bond breaking phenomena with quantum mechanical (QM) methods .…”

Section: Introductionmentioning

confidence: 99%

Exploring Thermoset Fracture with a Quantum Chemically Accurate Model of Bond Scission

Yu,

Jackson

2024

Macromolecules

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A molecular understanding of thermoset fracture is crucial for enhancing the performance and durability across applications. However, achieving accurate atomistic modeling of thermoset fracture remains computationally prohibitive due to the high cost associated with quantum mechanical methods for describing bond breaking. In this work, we introduce an active learning (AL) framework for our recently developed machine learning-based adaptable bond topology (MLABT) model that uses data sets generated via density functional theory (DFT) calculations that are both minimalistic and informative. Employing MLABT integrated with AL and DFT, we explore fracture behavior in highly cross-linked thermosets, assessing the variations in fracture induced by system temperature, temperature fluctuations, strain rate, cooling rate, and degree of cross-linking. Notably, we discover that while fracture is minimally affected by temperature, it is strongly influenced by the strain rate. Furthermore, while the structural disparities introduced by different network annealing rates influence the elastic properties, they are inconsequential for thermoset fracture. In contrast, network topology emerges as the dominant determinant of fracture, influencing both the ultimate strain and stress. Particularly, MLABT with AL-DFT achieving near quantum-chemical bond breaking accuracy still leads to ductile failures, emphasizing the necessity of modeling polymer networks at larger length scales for bridging the gap between the experiment and simulation. Nevertheless, the integration of MLABT with the AL framework paves the way for efficient and DFT-accurate modeling of thermoset fracture, providing an affordable and accurate approach for calculating polymer network fracture across chemical space.

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“…A large number of studies have focused on changing the ratio of SS to HS as a means of improving the mechanical and thermal behavior of these materials [11]. In addition, a series of polyether SS and segments of completely different chemical structures have also been investigated [12][13][14][15]. However, studies on polyester-based SSs and their impact on the properties of the corresponding TPEs are surprisingly scarce.…”

Section: Introductionmentioning

confidence: 99%

Sustainable Polycaprolactone Polyol-Based Thermoplastic Poly(ester ester) Elastomers Showing Superior Mechanical Properties and Biodegradability

2023

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Thermoplastic elastomers (TPEs) have attracted increasing attention for a wide variety of industrial and biomedical applications owing to their unique properties compared to those of traditional rubbers. To develop high-performance engineering TPEs and reduce the environmental pollution caused by plastic waste, α,ω-hydroxyl-terminated polycaprolactone (PCL) polyols with molecular weights of 1000–4200 g mol−1 and polydispersity index (Ð) of 1.30–1.88 are synthesized via the ring-opening polymerization of sustainable ε-caprolactone using a heterogeneous double metal cyanide catalyst. The resulting PCL polyols are employed as soft segments to produce thermoplastic poly(ester ester) elastomers and are compared to conventional thermoplastic poly(ether ester) elastomers prepared from polytetramethylene ether glycol (PTMEG). Notably, the PCL-based TPEs exhibit superior mechanical properties and biodegradability compared to PTMEG-based TPEs owing to their crystallinity and microphase separation behaviors. Accordingly, they have 39.7 MPa ultimate strength and 47.6% biodegradability, which are much higher than those of PTMEG-based TPEs (23.4 MPa ultimate strength and 24.3% biodegradability). The introduction of biodegradable PCLs demonstrates significant potential for producing biodegradable TPEs with better properties than polyether-derived elastomers.

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Effect of temperature, rate, and molecular weight on the failure behavior of soft block copoly(ether–ester) thermoplastic elastomers

Abstract: Failure of industrially relevant soft-TPEs at different temperatures, rates, and molecular weights, and linked to morphological and molecular structure changes.

Cited by 3 publications

References 63 publications

Nacre-like composites with a soft thermoplastic elastomer matrix

Nacre-like composites with a soft thermoplastic elastomer matrix

Exploring Thermoset Fracture with a Quantum Chemically Accurate Model of Bond Scission

Sustainable Polycaprolactone Polyol-Based Thermoplastic Poly(ester ester) Elastomers Showing Superior Mechanical Properties and Biodegradability

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