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Curing and Molecular Dynamics Simulation of MXene/Phenolic Epoxy Composites with Different Amine Curing Agent Systems.

ABSTRACT: Herein, the curing kinetics and the glass transition temperature (T_g) of MXene/phenolic epoxy composites with two curing agents, i.e., 4,4-diaminodiphenyl sulfone (DDS) and dicyandiamine (DICY), are systematically investigated using experimental characterization, mathematical modeling and molecular dynamics simulations. The effect of MXene content on an epoxy resin/amine curing agent system is also studied. These results reveal that the MXene/epoxy composites with both curing agent systems conform to the SB(m,n) two-parameter autocatalytic model. The addition of MXene accelerated the curing of the epoxy composite and increased the T_g by about 20 K. In addition, molecular dynamics were used to simulate the T_g of the cross-linked MXene/epoxy composites and to analyze microstructural features such as the free volume fraction (FFV). The simulation results show that the introduction of MXene improves the T_g and FFV of the simulated system. This is because the introduction of MXene restricts the movement of the epoxy/curing agent system. The conclusions are in good agreement with the experimental results.

SUBMITTER: Cai R

PROVIDER: S-EPMC9268527 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Curing and Molecular Dynamics Simulation of MXene/Phenolic Epoxy Composites with Different Amine Curing Agent Systems.

Cai Rui R Zhao Jinlong J Lv Naixin N Fu Anqing A Yin Chengxian C Song Chengjun C Chao Min M

Nanomaterials (Basel, Switzerland) 20220630 13

Herein, the curing kinetics and the glass transition temperature (<i>T<sub>g</sub></i>) of MXene/phenolic epoxy composites with two curing agents, i.e., 4,4-diaminodiphenyl sulfone (DDS) and dicyandiamine (DICY), are systematically investigated using experimental characterization, mathematical modeling and molecular dynamics simulations. The effect of MXene content on an epoxy resin/amine curing agent system is also studied. These results reveal that the MXene/epoxy composites with both curing a ...[more]

PMID: 35808085

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Project description:In this study, a series of crosslinked membranes were prepared as solid polymer electrolytes (SPEs) for all-solid-state lithium ion batteries (ASSLIBs). An epoxy-containing copolymer (glycidyl methacrylate-co-poly(ethylene glycol) methyl ether methacrylate, PGA) and two amine curing agents, linear Jeffamine ED2003 and hyperbranched polyethyleneimine (PEI), were utilized to prepare SPEs with various crosslinking degrees. The PGA/polyethylene oxide (PEO) blends were cured by ED2003 and PEI to obtain slightly and heavily crosslinked structures, respectively. For further optimizing the interfacial and the electrochemical properties, an interlocking bilayer membrane based on overlapping and subsequent curing of PGA/PEO/ED2003 and PEO/PEI layers was developed. The presence of this amino/epoxy network can inhibit PEO crystallinity and maintain the dimensional stability of membranes. For the slightly crosslinked PGA/PEO/ED2003 membrane, an ionic conductivity of 5.61 × 10-4 S cm-1 and a lithium ion transference number (tLi+) of 0.43 were obtained, along with a specific capacity of 156 mAh g-1 (0.05 C) acquired from an assembled half-cell battery. However, the capacity retention retained only 54% after 100 cycles (0.2 C, 80 °C), possibly because the PEO-based electrolyte was inclined to recrystallize after long term thermal treatment. On the other hand, the highly crosslinked PGA/PEO/PEI membrane exhibited a similar ionic conductivity of 3.44 × 10-4 S cm-1 and a tLi+ of 0.52. Yet, poor interfacial adhesion between the membrane and the cathode brought about a low specific capacity of 48 mAh g-1. For the reinforced interlocking bilayer membrane, an ionic conductivity of 3.24 × 10-4 S cm-1 and a tLi+ of 0.42 could be achieved. Moreover, the capacity retention reached as high as 80% after 100 cycles (0.2 C, 80 °C). This is because the presence of the epoxy-based interlocking bilayer structure can block the pathway of lithium dendrite puncture effectively. We demonstrate that the unique interlocking bilayer structure is capable of offering a new approach to fabricate a robust SPE for ASSLIBs.

Dataset Information

Curing and Molecular Dynamics Simulation of MXene/Phenolic Epoxy Composites with Different Amine Curing Agent Systems.

Publications

Curing and Molecular Dynamics Simulation of MXene/Phenolic Epoxy Composites with Different Amine Curing Agent Systems.

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