Molecular simulation on the mechanical and thermal properties of carbon nanowire modified cellulose insulating paper

Du, Danfeng; Tang, Chao; Tang, Yujing; Yang, Lijun; Hao, Jian

doi:10.1016/j.compstruct.2020.113283

Cited by 28 publications

(13 citation statements)

References 17 publications

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“…The cutoff distance ( r c ) for nonbonded interactions was set to 10 Å. − Moreover, the potential hydrogen bonds formed in this study were O–H···O, O–H···N, and O–H···F. The bond angle between the acceptor atom (H) and the donor atom was defined to be greater than 90°, and the H···O distance was defined to be less than 3.5 Å. , The particle–particle particle–mesh (PPPM) method was used here to calculate the long-range Coulombic interactions via reciprocal space with a precision of 10 –4 . The nonbonded interaction parameters ε ij and σ ij in the interface model were obtained using the Lorentz–Berthelot combining rules …”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Zhao

Tong

et al. 2022

ACS Appl. Mater. Interfaces

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Magnetorheological (MR) fluids are smart materials that show enormous potential in vibration control, mechanical engineering, etc. However, the effects of the solid–liquid interface strength and the interaction strength between carrier liquid molecules on the mechanical properties and sedimentation stability of MR fluids have always been unresolved issues. This work presents a new type of MR fluid that has a novel carrier liquid, i.e., silicone oil (SO) mixed with a hydroxyl-functionalized ionic liquid (IL-OH). An all-atomic Fe/SO/IL-OH interface model for studying the relationship between mechanical properties and interface strength and intermolecular interactions is established. On the basis of simulation results and theoretical analyses, the mechanical properties and sedimentation stability of the SO/IL-OH-based MR fluids are thoroughly investigated by experiments. The results show that functional ionic liquids significantly improve the mechanical properties and sedimentation stability of MR fluids. These results are essentially attributed to the stronger solid–liquid interface strength, van der Waals forces, and hydrogen bonds between the silicone oil and the functional ionic liquid. The explicit results not only help elucidate the numerous phenomena involved in the research process for MR fluids at the atomic scale but also provide insightful information on the fabrication of high-performance MR fluids.

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Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Zhao

Tong

et al. 2022

ACS Appl. Mater. Interfaces

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“…For the balanced PI/cellulose blending system, the static mechanical performance parameters of the system can be obtained by applying small stress and collecting the strain information of the material during the MD simulation (Du et al 2021a;Zheng et al 2016). Combining constant strain energy minimization, Hucker's law, and the Reuss averaging method, the shear modulus G, volume modulus K, and toughness parameters K/G can be calculated (Mo et al 2022a;Tang et al 2017b).…”

Section: Calculation Of Mechanical Propertiesmentioning

confidence: 99%

“…Following the development of computational simulation technology and polymer theory, MD has been widely applied to develop new materials, which offer superiorities such as low cost, high efficiency, and low environmental interference (Mo et al 2022b;Wei et al 2021). Researchers have conducted extensive research on the mechanical properties, thermal decomposition, and dielectric properties of polymers through MD simulations (Du et al 2021b;Lei et al 2022). However, only a few reports have been reported to study composite fibers insulating paper based on the guidance of MD simulations.…”

Section: Introductionmentioning

confidence: 99%

“…Research on cellulose-based insulating paper has been very active in recent years， owing to cellulose being renewable, biodegradable, and in abundant supply (Du et al 2021b;Huang et al 2021;Nie et al 2020). Cellulose insulting paper has been the main insulating material for electrical equipment (such as power transformers, bushing, cable, etc) owing to its pleasurable insulation properties (Lu et al 2020).…”

Section: Introductionmentioning

confidence: 99%

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Enhancement of thermal stability and insulation properties of cellulose composites insulating paper by the first introduction of polyimide fiber

Wei

Zhang

Chen

et al. 2023

Preprint

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Traditional inefficient "tentative" trial and error experiments are difficult to rapidly and efficiently prepare synthetic fiber/cellulose composites with high thermal stability and strong insulation properties because the direct scientific theory or simulation guidance is insufficient. In this paper, PI fiber is the first time introduced to cellulose insulating paper. The mechanical, thermal stability, and dielectric properties of PI/cellulose composite insulating paper are predicted by molecular dynamics (MD) simulation. The composite insulating papers with the corresponding content of PI fiber were prepared and their thermal stability, mechanical properties, and electrical properties were investigated. Relative to the pure cellulose insulating paper, the 6% PI/cellulose insulating paper is the most representative, its tensile strength increased by 26.24%, the glass transition temperature increased from 113.4 to 124.7 K, permittivity decreased from 4.22 to 3.25, the dielectric loss decreased by 58.33% at 50 Hz, and the breakdown strength increased by 30.35%. This work confirms the effectiveness of MD simulation to rapidly guide the preparation of the new composite insulating paper, which can provide a reference for the future expansion and development of synthetic fiber in the preparation of cellulose insulating paper, and proves that PI fiber can enhance the thermal stability and insulation properties of cellulose insulating paper.

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“…Finally, the model was calculated and analyzed. See Reference (Du et al 2021) for speci c parameter setting and operation procedures. The molecular model and simulation calculation process are shown in Fig.…”

Section: Model Building and Simulation Processmentioning

confidence: 99%

Polysilsesquioxane-modified Cellulose Insulating Paper with Excellent Mechanical Properties, Electrical Properties and Aging Resistance

Yang

Wang

et al. 2022

Preprint

Self Cite

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Nano-modified insulating paper is regarded as a promising material in power systems due to its outstanding performance. In this paper, three kinds of polysilsesquioxane nanoparticles with different substituents (octaaminophenyl POSS, octaphenyl POSS, and octamethyl POSS) were used to prepare modified cellulose insulating paper. It was found that the doping of polysilsesquioxane nanoparticles could effectively improve the tensile strength of insulating paper and reduce its relative dielectric constant. Specifically, doping of 10 wt% octaaminophenyl POSS (OAPS) showed the best modification effect. On this basis, accelerated thermal aging test was carried out on the 10 wt% OAPS modified insulating paper. Compared with the unmodified sample, the tensile strength of the modified sample increased by 16.87% and the relative dielectric constant decreased by 24.63% after aging at 130 ℃ for 31 days. Molecular simulation technology was used to study the micro mechanism and results show that OAPS can significantly improve the tensile strength, dielectric properties and thermal stability of cellulose insulating paper by forming hydrogen bonds with cellulose chains, reducing the system polarizability and the movement strength of cellulose chains.

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Molecular simulation on the mechanical and thermal properties of carbon nanowire modified cellulose insulating paper

Cited by 28 publications

References 17 publications

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Enhancement of thermal stability and insulation properties of cellulose composites insulating paper by the first introduction of polyimide fiber

Polysilsesquioxane-modified Cellulose Insulating Paper with Excellent Mechanical Properties, Electrical Properties and Aging Resistance

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