Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees

He, Yonglyu; Li, Yijun; Liu, Jiahuan; Zhang, Junjie; Duan, Ke; Lin, Rongping; Wang, Xuelin; Deng, Weiming; Li, Li

doi:10.1016/j.matdes.2019.108130

Cited by 38 publications

(32 citation statements)

References 61 publications

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“…PE acts as a building block for the synthesis and production of alkyd resins, varnishes, polyvinyl chloride stabilizers, tall oil esters, olefin antioxidants, and many other commercial products. Furthermore, PE has a tetra-functional –OH group, which can be passed in copolyesters to drive crosslinking networking to improve the mechanical property [ 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 ]. Amarasekara et al synthesized poly(levulinic acid–pentaerythritol), exhibiting a crosslinked structure and can be applied in producing household items, machine parts, medical equipment, packaging, and storage containers [ 10 ].…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Bio-Based Poly(Butylene Adipate-co-Butylene Itaconate) Copolyesters with Pentaerythritol: A Thermal, Mechanical, Rheological, and Molecular Dynamics Simulation Study

et al. 2020

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Bio-based unsaturated poly(butylene adipate-co-butylene itaconate) (PBABI) aliphatic copolyesters were synthesized with pentaerythritol (PE) as a modifier, observing the melting point, crystallization, and glass transition temperatures were decreased from 59.5 to 19.5 °C and 28.2 to −9.1 °C as an increase of itaconate concentration, and Tg ranged from −54.6 to −48.1 °C. PBABI copolyesters tend to the amorphous state by the existence of the BI unit above 40 mol%. The yield strength, elongation, and Young’s modulus at different BA/BI ratios were valued in a range of 13.2–13.8 MPa, 575.2–838.5%, and 65.1–83.8 MPa, respectively. Shear-thinning behavior was obtained in all BA/BI ratios of PBABI copolyesters around an angular frequency range of 20–30 rad s−1. Furthermore, the thermal and mechanical properties of PBABI copolyesters can be well regulated via controlling the itaconic acid contents and adding the modifier. PBABI copolyesters can be coated on a 3D air mesh polyester fabric to reinforce the mechanical property for replacing traditional plaster applications.

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Section: Introductionmentioning

confidence: 99%

Synthesis of Bio-Based Poly(Butylene Adipate-co-Butylene Itaconate) Copolyesters with Pentaerythritol: A Thermal, Mechanical, Rheological, and Molecular Dynamics Simulation Study

et al. 2020

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“…CG potentials are, however, not unique, even for a specific material. In fact, they are highly dependent on many factors, such as the coarse-graining scheme and the thermodynamic state of CG models (temperature and pressure) [23]. The main purpose of this work is to provide an insight into the development of a reasonable CG model considering carefully the crucial role of interface on the mechanical properties of CNT/epoxy nanocomposites.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…Alternatively, developing coarse-grained (CG) models that are capable of preserving the mechanical properties of their all-atomistic (AA) counterparts has been an attractive approach for providing fundamental insights into the mechanical behaviors of polymers or their nanocomposites [21,22,23]. In comparison with AA simulations, the accessible time and length scales for CG models are substantially increased by removing the “unessential” atomistic features within molecules and thus significantly reducing the number of degrees of freedom to obtain the properties of interest [24].…”

Section: Introductionmentioning

confidence: 99%

“…Several approaches have been proposed to derive the force fields of CG models from their AA counterparts, such as iterative Boltzmann inversion (IBI) method [25], force matching [26,27], and inverse Monte Carlo methods [28]. As for the CNTs-reinforced PNCs, although the force fields of CNTs and polymer matrix can be successfully derived, respectively, from the force matching and IBI approach [23,29,30], there is still a lack of the definition on the interface interactions between CNTs and the polymer matrix material. To the best of the authors’ knowledge, only a few studies are devoted to the development of the CG models of CNTs-reinforced PNCs [21,31,32].…”

Section: Introductionmentioning

confidence: 99%

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Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites

Duan

Wang

et al. 2019

Nanomaterials

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Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects for the first time, that is, preserving the interfacial cohesive energy and reproducing the interface load transfer behavior of all-atomistic (AA) systems. Our simulation results indicate that, for CNTs/polymer nanocomposites, the interface cohesive energy and the interface load transfer of CG models are generally inconsistent with their AA counterparts, revealing significant deviations in their predicted mechanical properties. Fortunately, such inconsistency can be “corrected” by phenomenologically adjusting the cohesive interaction strength parameter of the interface LJ potentials in conjunction with choosing a reasonable degree of coarse-graining of incorporated CNTs. We believe that the problem studied here is general for the development of the CG models of nanocomposites, and the proposed strategy used in present work may be applied to polymer nanocomposites reinforced by other nanofillers.

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“…The CG free energy functions trained by ML are also formulated to capture the crucial features of the free energy surface in CG models [136]. The practical computational framework with ML approach is applied to the CG modeling of epoxy systems, which can predict the mechanical properties over wide range of cross-linking degree and temperature [137]. AI techniques integrated with MD simulations are applied effectively to examine the detailed structures and understand the molecular modes of actions in biomaterials.…”

Section: Modeling Approach With MLmentioning

confidence: 99%

Nanoengineering in biomedicine: Current development and future perspectives

Jian

Hui

Lau

2020

Nanotechnology Reviews

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Recent advances in biomedicine largely rely on the development in nanoengineering. As the access to unique properties in biomaterials is not readily available from traditional techniques, the nanoengineering becomes an effective approach for research and development, by which the performance as well as the functionalities of biomaterials has been greatly improved and enriched. This review focuses on the main materials used in biomedicine, including metallic materials, polymers, and nanocomposites, as well as the major applications of nanoengineering in developing biomedical treatments and techniques. Research that provides an in-depth understanding of material properties and efficient enhancement of material performance using molecular dynamics simulations from the nanoengineering perspective are discussed. The advanced techniques which facilitate nanoengineering in biomedical applications are also presented to inspire further improvement in the future. Furthermore, the potential challenges of nanoengineering in biomedicine are evaluated by summarizing concerned issues and possible solutions.

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Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees

Cited by 38 publications

References 61 publications

Synthesis of Bio-Based Poly(Butylene Adipate-co-Butylene Itaconate) Copolyesters with Pentaerythritol: A Thermal, Mechanical, Rheological, and Molecular Dynamics Simulation Study

Synthesis of Bio-Based Poly(Butylene Adipate-co-Butylene Itaconate) Copolyesters with Pentaerythritol: A Thermal, Mechanical, Rheological, and Molecular Dynamics Simulation Study

Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites

Nanoengineering in biomedicine: Current development and future perspectives

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