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To explore the microscopic mechanism of thermal stability of oil-paper insulation， a molecular model consistent with the actual oil-paper insulation is established. Through comparison with the experimental results， the effectiveness of the model is verified. With temperature as an independent variable， variation of the mechanical parameters and hydrogen bond energy of the cellulose molecular model under the action of a thermal field is investigated. The results show that parameters characterizing the mechanical properties of cellulose， such as bulk modulus （K）， Young's modulus （E）， shear modulus （G）， and Poisson's ratio （v） of the cellulose crystalline zone model are larger than those of the amorphous zone model at the same temperature， and the distribution of hydrogen bond energy remains the same. Thus， the cellulose crystalline zone is superior to the amorphous zone in mechanical properties and determines the insulation properties of cellulose insulating paper. The results of the study provide a theoretical basis and method for investigating the microscopic mechanism of thermal aging of oil-paper insulation.

Oil-impregnated paper is the most widely used insulating material for power transformers. Power transformers inevitably generate a lot of heat during operation. Among them, thermal aging is one of the main forms of aging for insulating paper. In this study, the ab initio molecular dynamics method based on the density functional theory is used to simulate the cracking mechanism of cellobiose under transient high temperature. The results show that the cellobiose is relatively stable at 343 K, the motility of the cellobiose is enhanced at 1,800 K, the cellobiose starts to decompose at 2,400 K, and new characteristic products are formed at 3,000 K. The characteristic products include CO, H2O, CH3OH, H2, and CH4. These characteristic products can represent the degree of cracking of insulating paper. Therefore, it is necessary to explore the mechanism of cracking of insulating paper caused by transient high temperature.

A thermal stability analysis method of meta-aramid insulating paper based on computer molecular dynamics technology is designed in this paper. First, the raw materials and equipment for preparing meta-aramid insulating paper were determined to prepare meta-aramid insulating paper. Then, the internal structure and morphology of meta-aramid insulating paper are analyzed for the subsequent stability analysis. Finally, the basic principle of computer molecular dynamics technology is analyzed, which is used to analyze the thermal stability of meta-aramid insulating paper, mainly from the stability of its crystal region. The experimental results show that the proposed method is effective and feasible in analyzing the thermal stability of aramid insulating paper between samples. [ABSTRACT FROM AUTHOR]

The growing concern for environmental sustainability has created an urgent need for the development of innovative and environmentally friendly packaging materials. Among the various options available, clay-starch nanocomposites have emerged as a promising avenue for improving the barrier properties and mechanical strength of paper substrates. In this scientific paper the importance of clay-starch nanocomposite coatings on paper substrate and highlight the role of computer simulations, especially molecular dynamics, in elucidating their structural and functional properties. It has been shown that phyllosilicates with a layer charge < 0.4 electrons per stoichiometric unit can intercalate starch in the interlayer space, forming a barrier for water vapor in the covering layer. Phyllosilicates with a shell charge of > 0.4 electrons per stoichiometric unit were not able to intercalate starch. Thus, clay-starchnanocomposites can provide limited water vapor transfer rates and can be recommended asa promising material for dry food packaging.

A transparent, bendable, high oxygen barrier cellulose‐based film was prepared, which has far better oxygen barrier properties than conventional polyethylene, polypropylene and cellophane materials. A series of regenerated cellulose films (RCs) were prepared from filter paper lacking oxygen barrier properties under different cellulose concentrations and gelation times. It was shown that the cellulose concentration and gel time had a greater effect on the oxygen barrier properties of RCs. When the cellulose concentration was 4 wt% and the gel time was 3 h, the RCs obtained the lowest oxygen permeability coefficient (OPC) down to 2.21 × 10−17 cm3 cm cm−2 s−1 Pa−1. The films have a tensile strength of 109.5 MPa, an elongation at break of 27.3% and a light transmission rate of 89%. In further, molecular dynamics simulations showed that when the filter paper was converted to RCs, the increase in hydrogen bonding and the decrease in free volume between cellulose chains caused a decrease in the diffusion coefficient of oxygen. As a novel biobased high oxygen barrier material, the film has broad application prospect in packaging and chemical industry. [ABSTRACT FROM AUTHOR]

The regular operation of transformers is significantly impacted by the insulation effectiveness of the transformer insulation oil–paper. In order to explore the mechanism of the influence of an electric field on the thermal decomposition performance of insulating oil–paper, this paper simulated the process of electrothermal coupling decomposition of insulating oil–paper from the micro-level based on molecular dynamics. It was determined that the insulating oil is made up of three 16-carbon hydrocarbon molecules, while the insulating paper is made up of 30 fibrous disaccharide molecules. Using the molecular dynamics simulation approach, the pyrolysis of the insulating oil and insulating paper under various electric field strengths was simulated, and the lysis of reactants and the distribution of products were statistically examined. This paper also studied how the electric field affected the microscopic process of the insulating oil–paper pyrolysis. The findings demonstrate that under the influence of electrothermal coupling, the big molecules of the insulating oil and insulating paper are pyrolyzed to produce a variety of tiny molecules. For the insulating oil, it is easily subject to electron displacement polarization under the influence of an external electric field since it contains non-polar molecules, especially impacted by an electric field of 100 V/m. For the insulating paper, its polar nature, on the other hand, makes itself a good candidate for guiding polarization when exposed to an external electric field. So, the greater the electric field strength is, the greater the impact on the thermal decomposition of the insulating paper is. [ABSTRACT FROM AUTHOR]

The generation and distribution of furfural are significantly affected by moisture content in the insulating paper. However, the diffusion mechanism of furfural under moisture effect is not clear, hence, this study investigates the effect of moisture on the diffusion characteristics of furfural by combining macro experiment and micro molecular dynamics simulation. The simulation results demonstrate that the increased moisture content in paper accelerates the diffusion of furfural from paper to oil, which is also proved by the experimental data. Then, the results of interaction energy analysis indicate that the increase of moisture enhances the van der Waals force between oil and furfural. The present findings are expected to improve the theoretical level of furfural analysis, which will facilitate the aging evaluation of the transformer insulating paper based on furfural. [ABSTRACT FROM AUTHOR]

To further enhance the performance of nano-silica modified M-phenylene isophthalamide (MPIA) insulation paper, nano-SiO2 particles are modified by 3-aminopropyltriethyloxy silane (APTS) surface into meta-aramid insulation paper to form grafting nano-silica particles (GNP). In order to find the relative best performance of the nanoparticle doping ratio, molecular dynamics simulations were used to study the effect of different GNP volume fractions on the mechanical parameters of the MPIA amorphous region, and the highest mechanical performance was obtained with a volume fraction of 9.4 vol. %. Under this doping condition, the interaction between GNP and MPIA fibers was enhanced by the formation of a large number of hydrogen bonds. The addition of GNP decreased the diffusion of water, acid and gas in MPIA fibers and the influence of these substances on the thermal stability of aramid fibers. All these indicate that the addition of GNP further improves the performance of aramid insulation paper, improves the thermal stability of aramid insulation paper and delays the aging process of oil-immersed aramid insulation paper. This article provides a reference and basis for the preparation of meta-aramid insulation paper with relatively good thermal stability. [ABSTRACT FROM AUTHOR]

The ecological environment is increasingly damaged due to the impact of mineral oil extraction and leakage. As a kind of sustainable resource, a vegetable oil transformer has bright application prospects in future. However, the stability of vegetable oil has always been a problem to be solved. In addition, the metallic copper inside the transformer has a certain catalytic effect on the deterioration of vegetable oil. In this article, a copper–oil–paper insulation model is established. Based on the molecular dynamics simulation method, the catalytic mechanism of copper on the deterioration of oil-paper insulation is revealed from the microscopic level. Then, the effects of temperature, contact area, and oxygen on the catalytic effect of copper are discussed. The results show that copper could accelerate the decomposition of oil-paper insulation by attracting H atoms and O atoms in oil-paper. The increase in temperature accelerates the progress of the catalytic reaction and aggravates the deterioration of oil-paper insulation. The oxygen concentration has an important influence on the catalytic reaction of copper. As the oxygen concentration increases, the catalytic effect of copper is weakened. The abovementioned research could provide some theoretical reference for further exploration of effective oil-paper insulation deterioration protection technology. [ABSTRACT FROM AUTHOR]

Cellulosic insulation paper is usually used in oil-immersed transformer insulation systems. In this study, the molecular dynamics method based on reaction force field (ReaxFF) was used to simulate the pyrolysis process of a cellobiose molecular model. Through a series of ReaxFF- Molecular Dynamics (MD) simulations, the generation path of ethanol at the atomic level was studied. Because the molecular system has hydrogen bonding, force-bias Monte Carlo (fbMC) is mixed into ReaxFF to reduce the cost of calculation by reducing the sampled data. In order to ensure the reliability of the simulation, a model composed of 20 cellobioses and a model composed of 40 cellobioses were respectively established for repeated simulation in the range of 500−3000 K. The results show that insulating paper produced ethanol at extreme thermal fault, and the intermediate product of vinyl alcohol is the key to the aging process. It is also basically consistent with others’ previous experiment results. So it can provide an effective reference for the use of ethanol as an indicator to evaluate the aging condition of transformers.

Reducing the dielectric constant of insulating paper to improve the dielectric coordination performance of the oil‐paper systems has always been the research hotspot in the transformer insulation material industry. This paper prepares a novel poly‐p‐phenylene terephthalamide (PPTA)/cellulose composite paper with low dielectric constant and good mechanical properties. Various PPTA/cellulose mixing structures were established and the dielectric and mechanical properties were simulated via molecular dynamics simulation. Results showed that the PPTA/cellulose composite system had a lower dielectric constant than the cellulose system, for adding PPTA molecular could reduce the free volume of the system and limit the steering polarization of the dipole, as well as decrease the system polarization intensity. Constructing a three‐layer structure that contains continuous cellulose middle layer could improve the mechanical properties of the composite system greatly. Experimental results verified the simulation results. The dielectric constant of the three‐layer PPTA/cellulose composite paper decreased from 3.98 to 3.49 at 50 Hz, compared to the conventional cellulose paper. Moreover, the tensile strength of the novel three‐layer PPTA/cellulose composite paper (thickness: 130 μm) has reached 9.02 kN/m, increased by 27.6% than the directly mixed composite paper. Molecular dynamics simulation proves to be a promising method for guiding paper modification. Constructing three‐layer PPTA/cellulose structure represents an effective way to prepare a low dielectric constant composite insulating paper with good mechanical properties. [ABSTRACT FROM AUTHOR]

The paper/oil system is the main component of transformer insulation. Indicator plays a vital role in assessing the aging condition of local hot spots of transformer insulation paper. The cellulosic insulating paper is mainly composed of cellobiose. This study uses the molecular dynamics method based on reactive force field (ReaxFF) to pyrolyze the insulating paper. Various production paths of ethanol were studied at the atomic level through ReaxFF simulations. A model consisting of 40 cellobioses was established for repeated simulation at 500 K–3000 K. Besides, to explore the relationship between the intermediate products and ethanol, the combination model of intermediate products (levoglucosan, acetaldehyde, 2,2-dihydroxyacetaldehyde) was established for repeated simulation. The simulation results showed that the increase in temperature can accelerate the production of ethanol from insulating paper and its pyrolysis intermediate products, which matched the related experimental results. This study can provide an effective reference for the use of ethanol as an indicator to assess the aging condition of the local hot spots of transformers. [ABSTRACT FROM AUTHOR]

The diffusion of moisture in the meta-aramid fiber (PMIA) oil-paper insulation system and the thermal decomposition of PMIA insulation paper in different moisture contents were studied via molecular dynamics simulations. The results showed that the PMIA insulation paper had a stronger ability to absorb water molecules than the insulating oil; therefore, water molecules in the insulating oil diffuse to the insulation paper, which further affects the thermal decomposition of the PMIA insulation paper. The activation energy of the water-bearing composite model was 129.96 kJ/mol, which was 5.5% lower than that of the pure PMIA (137.61 kJ/mol). It indicated that moisture could promote PMIA decomposition. The micromechanism of the enhanced thermal decomposition of PMIA with moisture contents could be described as follows: The O–H bond of the water can easily break to generate H atoms and hydroxyl radicals (•OH). The strong activity of H atoms allows it to easily combine with the ammonia base at the end of PMIA to generate NH3. Additionally, the free •OH radical can easily combine with the amido and carbonyl bonds at two ends of PMIA, undergo an oxidation reaction, and generate an oxhydryl. Therefore, it can reduce the chemical stability of the PMIA chain and further drive thermal decomposition. Statistical data on fragments generated by the thermal decomposition of the water-bearing PMIA composite system show that the main products include H2, C/H/O-containing molecules, hydrocarbon molecules, N-bearing molecules, and free radicals. [ABSTRACT FROM AUTHOR]

For the first time, molecular dynamics simulation was used to analyse the solubility of five kinds of nanoparticles (SiO2, ZnO, Al2O3, Fe2O3, TiO2), cellulose crystalline region and cellulose molecules in this paper. The results show that the solubility of cellulose nanoparticles is positively related to the number of –OH groups on the surface of nanoparticles. The solubility between nano particles and cellulose molecules is smaller than that between cellulose crystalline region and cellulose molecules, which leads to the direct introduction of nano particles for physical modification reducing the solubility parameters of insulating paper. Through the analysis of mechanical properties, thermal stability and insulation properties, it is concluded that the comprehensive performance of the model with 70% crystalline region ratio is the best. The proportion of crystalline region further increased, the improvement of thermal stability is not obvious; the relative permittivity and the content of crystalline region are in line with the binomial fitting curve, and the constant term in the fitting curve is the relative permittivity of the amorphous region model; increasing the proportion of crystalline region is beneficial to improve the insulation performance of cellulose insulation paper. [ABSTRACT FROM AUTHOR]

The performance of insulating paper cellulose is an important factor affecting the normal operation of electric power equipment. This paper uses molecular dynamics methods to establish pure cellulose, hBN‐modified cellulose, 3‐aminopropyltriethoxysilane (KH550), 3‐glyoxypropyltrimethoxysilane (KH560), and 3‐methylpropoxypropyltris (KH570) grafted with hBN modified cellulose models. The effect of cohesive energy density (CED), thermal conductivity (TC), mean square displacement (MSD), free volume, glass transition temperature (Tg), and mechanical properties on the thermomechanical properties of cellulose are investigated and compared. The results indicate that all three silane coupling agents can enhance TC, thermal stability, and mechanical properties of the cellulose models. Among them, KH550 is the best grafting method for hBN/cellulose system as KH550 graft not only significantly enhances TC by 114.29% and Tg by 23.88% but also significantly strengthens the toughness and resistance to deformation of cellulose by over 50%. [ABSTRACT FROM AUTHOR]