Prediction of Selected Physical and Mechanical Properties of a Telechelic Polybenzoxazine by Molecular Simulation

Hassan, Wan Aminah Wan; Hamerton, Ian; Howlin, Brendan J.

doi:10.1371/journal.pone.0061179

Cited by 8 publications

(3 citation statements)

References 19 publications

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“…Therefore, it has been extensively applied to the simulation of different cross-linked polymers − in order to study their thermomechanical properties. − Kim and Mattice − explored the conformational distribution of single chains and the structure of thin benzoxazine films. The analysis of the supramolecular network structures revealed the role of hydrogen bonding in the polymerization process and the properties of the polybenzoxazines. − In particular, the predicted thermomechanical properties of polybenzoxazines showed an excellent agreement with the experimental results, highlighting the ability of molecular simulations to accurately describe the properties of polybenzoxazines. ,− …”

Section: Introductionmentioning

confidence: 83%

Robust and Direct Route for the Development of Elastomeric Benzoxazine Resins by Copolymerization with Amines

et al. 2022

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The development of soft pressure sensors, in particular electronic skin, is fundamental to the interfacing between the human body and the outside world, namely, in prosthetics and biomedical applications. In this context, hybrid composite materials incorporating electrically conducting 2D flakes in an insulating matrix show attractive tunable piezoresistive properties suitable for wide-range pressure sensing applications. Here, we report on the design of novel trifunctional benzoxazine precursors for this polymer matrix based on tris(3aminopropyl)amine and phenol reagents. These precursors have been successfully synthesized and copolymerized with polyetheramines of different lengths to tune the thermomechanical properties of the resulting networks. Extensive molecular dynamics simulations unambiguously relate the changes in glass transition temperature with chemical composition to the variations in the cross-link density and provide T g values in excellent agreement with the experimental data. With the longest polyetheramine (2000 g mol −1 ), we achieve the synthesis of an elastomeric benzoxazine exhibiting remarkably low T g of −41 °C, a modulus in compression of 50 kPa, and a shear strain modulus of 300 Pa, with high potential for low-pressure sensing applications.

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Section: Introductionmentioning

confidence: 83%

Robust and Direct Route for the Development of Elastomeric Benzoxazine Resins by Copolymerization with Amines

et al. 2022

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“…shown that the COMPASS force field is capable of accurately predicting the elastic properties of organic and polymeric materials [33][34][35][36]. With the COMPASS force field, the solubility of lithium salts (organic and inorganic materials) found in the SEI layer was also calculated,…”

Section: Computational Proceduresmentioning

confidence: 99%

Component-/structure-dependent elasticity of solid electrolyte interphase layer in Li-ion batteries: Experimental and computational studies

Shin

Park

Han

et al. 2015

Journal of Power Sources

145

138

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The mechanical instability of the Solid Electrolyte Interphase (SEI) layer in lithium ion (Li-ion) batteries causes significant side reactions resulting in Li-ion consumption and cell impedance rise by forming further SEI layers, which eventually leads to battery capacity fade and power fade. In this paper, the composition-/structure-dependent elasticity of the SEI layer is investigated via Atomic Force Microscopy (AFM) measurements coupled with X-ray Photoelectron Spectroscopy (XPS) analysis, and atomistic calculations. It is observed that the inner layer is stiffer than the outer layer. The measured Young's moduli are mostly in the range of 0.2 to 4.5 GPa, while some values above 80 GPa are also observed. This wide variation of the observed elastic modulus is elucidated by atomistic calculations with a focus on chemical and structural analysis. The numerical analysis shows the Young's moduli range from 2.4 GPa to 58.1 GPa in the order of the polymeric, organic, and amorphous inorganic components. The crystalline inorganic component (LiF) shows the highest value (135.3 GPa) among the SEI species. This quantitative observation on the elasticity of individual components of the SEI layer must be essential to analyzing the mechanical behavior of the SEI layer and to optimizing and controlling it.

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“…In general, PBzs emerged as a promising class of thermoset polymers exhibiting versatility in a wide range of applications including adhesives [ 9 , 10 , 11 , 12 , 13 , 14 ], flame resistant polymers [ 15 , 16 , 17 , 18 ], cathodic material in batteries [ 19 , 20 , 21 , 22 , 23 , 24 ], coatings [ 14 , 25 , 26 , 27 , 28 ], materials for aerospace applications [ 29 ], carbon dioxide adsorbent [ 30 , 31 , 32 , 33 , 34 ], detection of metal ions [ 35 , 36 , 37 , 38 ], 3D printing [ 39 ] and electronics [ 40 , 41 ]. Besides effective compatibilization with many polymers, they also offer notable properties such as good mechanical strength [ 42 , 43 , 44 , 45 , 46 , 47 , 48 ], high thermal stability [ 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 ], flame retardance […”

Section: Introductionmentioning

confidence: 99%

Review on the Accelerated and Low-Temperature Polymerization of Benzoxazine Resins: Addition Polymerizable Sustainable Polymers

et al. 2021

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Due to their outstanding and versatile properties, polybenzoxazines have quickly occupied a great niche of applications. Developing the ability to polymerize benzoxazine resin at lower temperatures than the current capability is essential in taking advantage of these exceptional properties and remains to be most challenging subject in the field. The current review is classified into several parts to achieve this goal. In this review, fundamentals on the synthesis and evolution of structure, which led to classification of PBz in different generations, are discussed. Classifications of PBzs are defined depending on building block as well as how structure is evolved and property obtained. Progress on the utility of biobased feedstocks from various bio-/waste-mass is also discussed and compared, wherever possible. The second part of review discusses the probable polymerization mechanism proposed for the ring-opening reactions. This is complementary to the third section, where the effect of catalysts/initiators has on triggering polymerization at low temperature is discussed extensively. The role of additional functionalities in influencing the temperature of polymerization is also discussed. There has been a shift in paradigm beyond the lowering of ring-opening polymerization (ROP) temperature and other areas of interest, such as adaptation of molecular functionality with simultaneous improvement of properties.

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Prediction of Selected Physical and Mechanical Properties of a Telechelic Polybenzoxazine by Molecular Simulation

Cited by 8 publications

References 19 publications

Robust and Direct Route for the Development of Elastomeric Benzoxazine Resins by Copolymerization with Amines

Robust and Direct Route for the Development of Elastomeric Benzoxazine Resins by Copolymerization with Amines

Component-/structure-dependent elasticity of solid electrolyte interphase layer in Li-ion batteries: Experimental and computational studies

Review on the Accelerated and Low-Temperature Polymerization of Benzoxazine Resins: Addition Polymerizable Sustainable Polymers

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