Molecular dynamics simulations of key physical properties and microstructure of epoxy resin cured with different curing agents

Ma, Shuaijiang; Chen, Ping; Xu, Jilei; Xiong, Xuhai

doi:10.1007/s10853-021-06799-w

Cited by 20 publications

(17 citation statements)

References 54 publications

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“…Subsequently, we gradually reduced the temperature in 25 000 increments until reaching 300 K. We equilibrated the system at atmospheric pressure for 150 ps at each temperature step using the NPT ensemble. The simulation parameters and process for polymer cross-linking were determined based on the actual simulation situation and literature on polymer cross-linking simulation. − Throughout the simulation, we regulated temperature and pressure using the Nose-Hoover thermostat, , maintaining constant pressure. Following each 25 K temperature decrease, the model’s structure rapidly re-equilibrated.…”

Section: Resultsmentioning

confidence: 99%

Dielectric Properties of Benzocyclobutene-Based Resin: A Molecular Dynamics Study

Chen,

Yi,

Lan

et al. 2023

J. Phys. Chem. B

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Benzocyclobutene (BCB)-based resins have garnered considerable attention because of their remarkable dielectric properties and thermal stability. However, in molecular dynamics (MD) simulations, progress in BCB-based resin research has yet to keep pace with experimental advancements, resulting in a shortage of theoretical underpinnings at the molecular level. This study focuses on a novel homopolymer, poly(2-(4-benzocyclobutenyl)-divinylbenzene(DVB-S-BCB)), and devises an interactive methodology suitable for BCBbased resins. We implemented a Python script for the joint relaxation method to construct a three-dimensional model of the cured polymer using MadeA and LAMMPS. We conducted MD simulations to investigate how the cross-linking degree and resin molecular weight influence the dielectric properties of the cured polymer. Furthermore, we analyzed the thermodynamic properties through simulation. The results illustrate that augmenting the cross-linking degree and resin molecular weight results in a higher cross-linking density and reduced free volume, thereby increasing the dielectric constant of the resin. The cross-link density does not increase indefinitely with molecular weight, and after a certain threshold is reached, it cannot have a significant effect on the dielectric constant. The degree of cross-linking exerts a more pronounced impact on the dielectric constant than the molecular weight of the resin. In addition, the simulation results denote the excellent thermodynamic properties of the cured polymer. This study also examines the dielectric and thermodynamic properties of the resin samples that were experimentally prepared. The obtained data successfully confirm the reliability of the simulation results. This study offers novel insights for future simulation research on benzocyclobutene-based resins. Additionally, it provides theoretical support for exploring experimental work on low-dielectric materials in the electronic field.

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Section: Resultsmentioning

confidence: 99%

Dielectric Properties of Benzocyclobutene-Based Resin: A Molecular Dynamics Study

Chen,

Yi,

Lan

et al. 2023

J. Phys. Chem. B

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“…Therefore, geometry optimization and dynamic equilibrium were required to find the lowenergy conformation that conforms to the real system [19]. All simulations were done based on the molecular mechanics and molecular dynamics methods of the MS Forcite module, the COMPASS force field suitable for polymer nanocomposite systems were selected [31,32], and the charge of each atom was automatically assigned by the force field parameters.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…However, current research focuses more on the tribological properties and macroscopic properties exhibited by solid-liquid two-phase lubrication, and less on the micro-level interaction between solid-liquid two-phase lubricants, the interaction difference at the micro level significantly affects the rheological properties, synergistic tribological effects and lubricant mechanism of the lubricant system. Molecular dynamics simulations can investigate micro-level interactions, which is an important complement to experiments [19][20][21][22][23][24][25]. Li et al [26] explored the synergistic lubricant mechanism of graphene water-based lubricant system through molecular dynamics simulations, the results demonstrated that graphene enhanced the movement of water molecules, made it easier to move to the interface, and avoided direct contact of the asperities.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Interaction Between Graphene and Lubricating Oil Molecules

et al. 2023

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The microscopic interaction between graphene and liquid lubricating oil molecules significantly affects the rheological and tribological properties of the solid-liquid lubricating system. In this study, the interaction between graphene and six kinds of alkane oil droplets with different chain lengths was investigated by molecular dynamics simulations. Interaction energy, atomic concentration distribution, mean square distribution, curvature, centroid, and inclination angle were used to quantitatively describe the effect of interaction differences on lubricating performance. The results demonstrated that with the increase of the carbon chain length, the alkane molecules transformed from a spherical oil droplet model to an ordered layered structure.At the same time, the interaction energy and the angle with the Z coordinate axis were further increased. The self-diffusion movement and the degree of molecular bending were reduced during the interaction, indicating that long-chain alkane molecules interact strongly with graphene, and a dense bilayer adsorption film was formed by horizontal adsorption on the surface of graphene, thus exerting a good lubricating effect. In addition, it was found that the increase in temperature was beneficial to the occurrence of the adsorption process, but high temperature is not conducive to the stable adsorption of alkane molecules on the surface of graphene.

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Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics simulations of the interaction between graphene and lubricating oil molecules

Qiu

Song

et al. 2022

Preprint

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The microscopic interaction between graphene and liquid lubricating oil molecules significantly affects the rheological and tribological properties of the solid-liquid lubricating system. In this study, the interaction between graphene and six kinds of alkane oil droplets with different chain lengths was investigated by molecular dynamics simulations. Interaction energy, atomic concentration distribution, mean square distribution, curvature, centroid, and inclination angle were used to quantitatively describe the effect of interaction differences on lubricating performance. The results demonstrated that with the increase of the carbon chain length, the alkane molecules transformed from a spherical oil droplet model to an ordered layered structure. At the same time, the interaction energy and the angle with the Z coordinate axis were further increased. The self-diffusion movement and the degree of molecular bending were reduced during the interaction, indicating that long-chain alkane molecules interact strongly with graphene, and a dense bilayer adsorption film was formed by horizontal adsorption on the surface of graphene, thus exerting a good lubricating effect. In addition, it was found that the increase in temperature was beneficial to the occurrence of the adsorption process, but high temperature is not conducive to the stable adsorption of alkane molecules on the surface of graphene.

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Molecular dynamics simulations of key physical properties and microstructure of epoxy resin cured with different curing agents

Cited by 20 publications

References 54 publications

Dielectric Properties of Benzocyclobutene-Based Resin: A Molecular Dynamics Study

Dielectric Properties of Benzocyclobutene-Based Resin: A Molecular Dynamics Study

Molecular Dynamics Simulations of the Interaction Between Graphene and Lubricating Oil Molecules

Molecular dynamics simulations of the interaction between graphene and lubricating oil molecules

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