Diffusion Behavior Research Articles

Microstructure and mechanical properties of laminated Ti-TiBw/Ti composites fabricated by wire arc additive manufacturing

To achieve the synergetic improvement of the strength and ductility of titanium matrix composites (TMCs), in this study, flux-cored wires were customized and combined with the wire arc additive manufacturing (WAAM) process to fabricate laminated Ti-TiBw/Ti composites. The diffusion behavior of the reinforcement during the WAAM deposition process was studied in detail. By optimizing the process parameters to regulate the distribution of the reinforcement, the composites presented a laminated structure on the macroscale and a non-uniform distributed network structure on the microscale. Compared with pure titanium, the ultimate tensile strengths and ductility of the laminated Ti-TiBw/Ti composites have both improved. The ultimate tensile strengths of the composites with 5 vol% and 10 vol% TiBw/Ti layers are 574 MPa and 663 MPa, respectively, and the fracture elongation are 27.74 % and 24.95 %, respectively. This heterogeneous structure of TMCs reconciles the contradiction between strength and ductility, mainly attributed to the strengthening effect of in-situ synthesized TiBw and the toughening effect of the laminated structure and the TiBw network structure.

Hierarchically-porous resin for the adsorption of organic matter in raffinate produced by solvent extraction from the vanadium industry

Solvent extraction wastewater contains high concentrations of organic pollutants and metal ions, making it difficult to treat. This paper presents a method of using hierarchically-porous adsorption resin to recover organics from raffinate and regenerate the resin, addressing secondary pollution in extraction processes. The chosen resin, WS6108, removes over 95 % of organics from raffinate, with high metal ion concentrations enhancing its adsorption efficiency. The article conducted an optimization experiment and mechanism study on WS6108 resin for adsorbing organic matter in vanadium raffinate (OIVR), followed by desorption and recycling tests. Results showed WS6108 resin achieved a 96.7 % adsorption efficiency at a solid–liquid ratio of 24 g/L after optimization. The chosen methanol desorbent achieves over 99 % desorption efficiency for the WS6108 cycle under specific conditions. The resin’s performance remains stable for up to 45 cycles. Adsorption isotherms and kinetic experiments indicate that OIVR adsorption by WS6108 resin is endothermic, non-spontaneous and entropy increasing. Moreover, the adsorption kinetics of OIVR by WS6108 resin followed a pseudo-second-order model, based on the activation energy, liquid film diffusion was considered the main rate-controlling step. A column experiment was conducted to verify that WS6108 resin can be used in real vanadium raffinate to remove organics. Density functional theory (DFT) revealed that strong hydrogen bonding, π-π stacking and excellent adsorption diffusion behavior drive OIVR adsorption. This study aims to increase the use of adsorption to treat oily wastewater generated by solvent extraction.

Reversible to irreversible transitions for ac driven skyrmions on periodic substrates

Abstract Using atomistic simulations, we investigate the dynamical behavior of magnetic skyrmions in dimer and trimer molecular crystal arrangements, as well as bipartite lattices at 3/2 and 5/2 fillings, under ac driving over a square array of anisotropy defects. For low ac amplitudes, at all fillings reversible motion appears in which the skyrmions return to their original positions at the end of each ac drive cycle and the diffusion is zero. We also identify two distinct irreversible regimes. The first is a translating regime in which the skyrmions form channels of flow in opposing directions and translate by one substrate lattice constant per ac drive cycle. The translating state appears in the dimer and trimer arrangements, and produces pronounced peaks in the diffusivity in the direction perpendicular to the external drive. For larger ac amplitudes, we find chaotic irreversible motion in which the skyrmions can randomly exchange places with each other over time, producing long-time diffusive behavior both parallel and perpendicular to the ac driving direction.

Cu2SnS3/rGO nanocomposites with optimized pore structure for high-performance lithium-ion batteries

Developing advanced anode materials is essential for enhancing the rate performance and stability of lithium-ion batteries (LIBs), which is critical for meeting the demands for next-generation energy storage solutions. In this research, Cu2SnS3/rGO nanocomposites were synthesized via a rapid microwave-assisted one-step method, followed by post-synthetic annealing. The incorporation of reduced graphene oxide (rGO) not only significantly improves its electrical conductivity, but also effectively inhibits the agglomeration of CTS nanoparticles. The nanocrystal size in the CTS/rGO nanocomposites has been dramatically downsized, transitioning from the pristine CTS dimensions of 0.9–1.5 μm to a mere 100 nm. This downsizing is a critical advancement in the electrode, as it enhances the surface area and reactivity of the composite. The subsequent high-temperature annealing process shrinks the pore size in the CTS/rGO nanocomposite, decreasing from an average of 42.13 nm to a more confined range of 7.81 to 8.77 nm, depending on the annealing temperatures. Electrochemical testing reveals that the CTS/rGO-A nanocomposite annealed at 300 °C exhibits superior electrochemical performance to the unmodified CTS and non-annealed CTS/rGO composite. The performance is evidenced by an initial capacity of 1856.97 mAh g−1 at a current density of 1 A g−1 and retains a capacity of 1250.32 mAh g−1 after 500 cycles. To elucidate the underlying mechanisms governing the lithium ion diffusion kinetics, capacitance and diffusion behavior of the CTS/rGO-A electrode, advanced techniques such as galvanostatic intermittent titration technique (GITT) and rate cyclic voltammetry (CV) were utilized. These analyses revealed that the synergistic effect of an increased Li+ diffusion coefficient (DLi+), coupled with a notable capacitive contribution, is demonstrated to the enhanced electrochemical performance observed. Furthermore, the COMSOL Multiphysics simulation also indicates improved structural stability of CTS/rGO-A, attributed to minimized stress from volume expansion during discharge. The CTS/rGO-A nanocomposites, featuring enhanced electrochemical performance, coupled with a straightforward and efficient fabrication method, emerge as a promising material for scalable and practical energy storage solutions.

Construction of Microporous Structure in Hard Carbon via Adjustable Zn Salt Templates for High-Performance Sodium-Ion Batteries

Template method is an effective strategy for the construction of microporous structure in hard carbons. However, the introduction of templates will inevitably affect the original structure of hard carbon, making it necessary to develop an adjustable template for the high sodium storage property of Sodium-ion battery anodes. Herein, we propose an effective strategy of developing size-controlled ZnO microcrystal in precursor carbon by zinc salts templates and promoting the formation of numerous closed pores during subsequent pyrolysis. All of the obtained hard carbons exhibit high specific capacities of over 340 mAh/g, and initial Coulomb efficiencies of over 90%. Besides, the information of closed pore structure in hard carbon, accompanying with the diffusive behavior of Na+ and the in-situ Raman spectroscopy reveal a strong link between the increased plateau and the closed pore volume, providing a compelling insight for the mechanism of Na+ storage in hard carbon. The optimal sample exhibits the highest closed pore volume, which performs a remarkable specific capacity of 374 mAh/g and a high initial Coulombic efficiency of 92.4%. Furthermore, all zinc salt-derived hard carbon exhibit analogous microstructures and electrochemical behaviors, demonstrating the universality of utilizing both inorganic and organic zinc salts as templates for adjusting the microporous structure of hard carbon. These findings provide a systematic approach to enhance the reversible capacity and maintain high initial Coulombic efficiency for sodium-ion battery anodes.

Study of atomic diffusion behavior in diffusion welding of NiTi alloy - based on molecular dynamics

NiTi alloy with nearly equiatomic ratios of Ni and Ti, has a unique shape memory effect and biocompatibility. Atomic diffusion is a determinant factor for the diffusion welding of NiTi alloys joining. In general, the atomic diffusion may be mediated by the temperature, time and pressure and so on. Despite the importance of technology, Ni and Ti atoms’ diffusion mechanism, however, still remains un-elucidated. Few works have investigated the movement rules of atoms from the atomic scale. Molecular dynamics simulations of diffusion welding were performed for 200-800ps to investigate the diffusion process of the NiTi alloy composite plate at temperatures of 1000, 1100, 1200, and 1300K. The results show that the holding temperature had the greatest effect on diffusion, with pressure having the least effect. The diffusion coefficients of NiTi, Ni, and Ti were calculated at temperatures of 1000, 1100, 1200, and 1300K, respectively. The diffusion degree of Ni atoms was higher than that of Ti atoms. The diffusion coefficients of Ni and Ti atoms satisfied the Arrhenius equation, and the diffusion activation energy of Ni atoms was lower than that of Ti atoms. Furthermore, this study demonstrates at the atomic scale that the growth of the diffusion layer at high temperatures follows the parabolic growth kinetics law.

UV-C-Activated Riboflavin Crosslinked Gelatin Film with Bioactive Nanoemulsion for Enhanced Preservation of Fresh Beef in Modified Atmosphere Packaging.

This study explores a new eco-friendly approach for developing bioactive gelatin films using UV-C irradiation-induced photo-crosslinking. Riboflavin, a food-grade photoinitiator, was selected at an optimal concentration of 1.25% (w/w) for crosslinking gelatin under UV-C exposure for 4 to 22 min. Physicochemical analyses revealed enhanced tensile strength, reduced water vapor permeability, and lower water solubility in films crosslinked for up to 13 min. FTIR analysis demonstrated significant molecular changes, confirming the formation of crosslinking connections in gelatin-riboflavin films. Antimicrobial nanoemulsion (NE) (0.5, 0.75, 1% v/v) was incorporated into crosslinked films and applied to fresh beef. The 1% NE film exhibited the strongest antimicrobial effect, extending shelf-life by 20 days. In vitro release study confirmed Fickian diffusion behavior in the 1% NE film. This study also investigated the synergy between 1% NE film and three different types of modified atmosphere packaging (MAP) on the microbiological and physicochemical properties of beef for 26 days. The best results were achieved with 1% NE film under MAP1 and MAP2, which preserved meat redness and prevented lipid oxidation, extending the shelf-life up to 26 days. Therefore, UV-C irradiation-induced crosslinked bioactive film combined with high-oxygen MAP offers a promising solution for prolonging the shelf-life of beef.

Wetting behaviour of nickel-based brazing alloy BNi-5a on conventionally cast and laser-melted austenitic stainless steel 316L

Laser beam melting is an additive manufacturing process that enables the production of highly complex components. In this process, metal powder is locally melted using a laser beam and built up layer by layer to form a physical component. Due to the layer-by-layer process manufacturing technique of the additive manufacturing process, the microstructure of a laser-melted 316L austenitic stainless steel differs from that of a conventionally cast material. For brazing technology, the different microstructure morphology is important because it affects the known wetting and diffusion behavior with a brazing filler metal, which affects the ability to produce high-strength brazed joints. Brazeability can be determined by examining the wetting of the brazing filler metal with the material to be joined. Therefore, this study investigates the wetting behavior of nickel-base brazing alloy BNi-5a on conventionally cast and laser-melted 316L austenitic stainless steel. Wetting tests were performed to evaluate the spreading area and wetting angle of BNi-5a on both 316L substrates. The wetting tests were performed in a high-temperature vacuum furnace at 1190 °C for 15 min. The results show that the laser-melted 316L stainless steel exhibits enhanced wettability compared to the conventionally cast material. This is related to a higher surface energy and a more pronounced diffusion mechanism called grain boundary grooving on the surface of the material.

Microstructure evolution, elemental diffusion behavior, and bonding strength of TA1/AZ31B laminated composite fabricated by hot pressing

Ti/Mg composites can combine the benefits of Ti and Mg in terms of mechanical properties, cost, and other factors, making them highly valuable for various applications. In this study, Ti/Mg laminate composites were prepared by vacuum hot pressing at temperatures of 350 °C, 400 °C, and 450 °C for 6 h, 8 h, and 10 h, respectively. The study aimed to examine the effect of the diffusion behavior of elements and microstructure on the bonding strength of Ti/Mg laminate composites. The shear strength test results indicated that the laminated composites displayed a strong bonding strength at 400 °C, while a significant decrease in bonding strength was noted at 350 °C and 450 °C. Results of TEM analysis show that when the temperature is 350 °C, the intermetallic compound is not observed at the interface; when the temperature increased to 400 °C, a transition region along the interface is observed, and there is a Ti3Al compound in the region, the compound is uniformly distributed along the interface; when the preparation temperature is 450 °C, intermetallic compounds were observed at the interface, and the compounds were TiAl, TiAl was not uniformly distributed along the interface. EBSD analysis showed that in the Mg matrix of the composites, the distribution of coarse crystals and fine crystals was obvious due to the dynamic recrystallization, and such a distribution of grain size was also conducive to the further enhancement of the bonding strength of the composites. It can be concluded that the formation of intermetallic compounds with a continuous distribution of the transition region caused by elemental diffusion and the enhancement of the mechanical properties at the matrix are both effective in improving the bond strength of composites.

Enhanced pseudocapacitive Li+ charge storage on lithium-rich disordered rock salt vanadium oxide nanocrystalline

Cation disordered rock-salt (DRS) metal compounds, featuring a three-dimensional percolation network for Li+ transportation, have attracted extensive attention as novel anode candidates for high-power lithium-ion batteries (LIBs) and capacitors (LICs). However, their low capacity and poor conductivity remain bottlenecks for their wide-scale usage, especially for high-energy applications. Here, we report a nanocrystal DRS Li3V2O5 (a-DRS-LVO) achieved by an electrochemically induced transformation on amorphous V2O5. The nanocrystalline phase of a-DRS-LVO can provide large active sites for Li+, leading to a surface-controlled solid-state Li+ diffusion behavior. In particular, the specific capacity for a-DRS-LVO reaches 716.8mAh g−1 at 0.1 A/g, exceeding that of DRS-LVO achieved by electrochemically induced transformation on well-crystallized V2O5. Further, a-DRS-LVO can work stably over 1,200 charge–discharge cycles with negligible capacity decay, due to the highly structural integrity stability, no phase change and limited volume change (∼8.2 %). A LIC with this a-DRS-LVO anode yields both high energy density (183 Wh kg−1) and power density (50,000 W kg−1), which are much higher than that of the state-of-art LICs based on graphite and other pseudocapacitive anodes, such as niobium and titanium oxides.

Interface kinetic manipulation enabling efficient and reliable Mg3Sb2 thermoelectrics

Development of efficient and reliable thermoelectric generators is vital for the sustainable utilization of energy, yet interfacial losses and failures between the thermoelectric materials and the electrodes pose a significant obstacle. Existing approaches typically rely on thermodynamic equilibrium to obtain effective interfacial barrier layers, which underestimates the critical factors of interfacial reaction and diffusion kinetics. Here, we develop a desirable barrier layer by leveraging the distinct chemical reaction activities and diffusion behaviors during sintering and operation. Titanium foil is identified as a suitable barrier layer for Mg3Sb2-based thermoelectric materials due to the creation of a highly reactive ternary MgTiSb metastable phase during sintering, which then transforms to stable binary Ti-Sb alloys during operation. Additionally, titanium foil is advantageous due to its dense structure, affordability, and ease of manufacturing. The interfacial contact resistivity reaches below 5 μΩ·cm2, resulting in a Mg3Sb2-based module efficiency of up to 11% at a temperature difference of 440 K, which exceeds that of most state-of-the-art medium-temperature thermoelectric modules. Furthermore, the robust Ti foil/Mg3(Sb,Bi)2 joints endow Mg3Sb2-based single-legs as well as modules with negligible degradation over long-term thermal cycles, thereby paving the way for efficient and sustainable waste heat recovery applications.

Faedo-Galerkin method for the time-fractional reaction-diffusion model

This paper investigates a time-fractional reaction-diffusion equation characterized by a Caputo derivative of fractional order , incorporates non-local and memory effects that are essential for accurately modeling complex diffusion processes in such environments. These effects arise from the fractal nature of the media, which leads to anomalous diffusion behavior that cannot be adequately described by classical diffusion models. We start by giving a definition of a weak solution for this problem, ensuring that the solution satisfies the equation in a generalized sense. Subsequently, the Faedo-Galerkin method combined with compactness arguments is employed to establish the existence and uniqueness of the weak solution. This approach involves approximating the solution using a sequence of finite-dimensional functions and then passing to the limit to obtain the desired solution . Moreover, we establish the stability of these solutions, which is fundamental for understanding their behavior under varying conditions and ensuring the reliability of the model . Our findings contribute to a deeper understanding of anomalous diffusion phenomena in fractal media and provide a solid foundation for further research in this area.

Hygrothermal aging behavior of C/GFRP hybrid rod with bundle‐by‐bundle dispersion

AbstractFiber hybrid with bundle‐by‐bundle dispersion can achieve the high performance of composites, fully understand the hybrothermal resistance of hybrid composites is the key to prove the applications in engineering structures. In the present paper, the hygrothermal resistance performances of new type carbon and glass fiber reinforced epoxy based hybrid rod with bundle‐by‐bundle dispersion produced by pultrusion technology is investigated experimentally. The tests of water absorption and desorption, thermal and mechanical performances are performed to obtain the evolution rules of hygrothermal aging. As a result, the water absorption of hybrid rod confirms to the Fick's diffusion behavior, the serious relaxation of resin matrix and the interfacial debonding of fiber‐resin exposed at high temperature provide more diffusion space for water molecules. Long‐term hydrothermal aging results in the recoverable plasticization of resin matrix and irrecoverable interfacial debonding of fiber‐resin, which brings about the degradation of 6.7%–15.0% for short beam shear strength (SBSS) retention. In addition, the plasticization effect reduces the cross‐linking density of resin matrix, which leads to the degradation of 3.3%–15.6% for glass transition temperature (Tg) retention. The life prediction results show that degradation rate of SBSS is gradually slow down and reached to a stable retention of 85.5%.Highlights Relaxation of resin matrix and interfacial debonding accelerate the diffusion of water molecules. Plasticization and interfacial debonding lead to the degradation of short beam shear strength retention and glass transition temperature. Long‐term life prediction shows that short beam shear strength e retention is 85.5%.

SIMS and Numerical Analysis of Asymmetrical Out-Diffusion of Hydrogen and Carbon in CdxZn1-xO:Eu Multilayer.

This study employs secondary ion mass spectrometry (SIMS) to investigate the diffusion behavior of hydrogen and carbon in a CdxZn1-xO:Eu multilayer at different annealing temperatures (500-900 °C). The SIMS results reveal a significant out-diffusion of these elements toward the surface and diffusion to the interface region. The diffusion flow rates are asymmetric and favor the interface direction. The depth profiles of diffused elements are fitted using the forward timecentered space (FTCS) iteration method. The activation energies are determined to be 0.35 ± 0.06 eV for hydrogen and 0.33 ± 0.09 eV for carbon, suggesting an interstitial mechanism in CdxZn1-xO. The results indicate that increasing the annealing temperatures leads to a significant decrease in impurity concentrations.

Diffusion Behavior of Organic Solvents in Graphene Oxide/Nano Silica Hybrid Natural Rubber Latex Nanocomposite: Experimental and Theoretical Approach

AbstractThis study explores the impact of a graphene oxide (GO)/nano silica (NS) hybrid (GO/NS) filler on the diffusion characteristics of natural rubber (NR) composites when exposed to toluene, xylene, and hexane solvents. The lowest solvent uptake is observed for NR GO/NS 3 (3 phr), which is attributed to forming a robust filler network within the composite. The calculation of crosslink density using the Flory‐Rehner equation reveals significantly higher values for NR GO/NS 3, indicating good crosslinking density in the presence of the hybrid filler. Furthermore, molecular mass between crosslinks (Mc) is calculated, demonstrating a favorable fit with the Affine model. The investigation extends to theoretical modeling, where the Korsemeyer–Peppas and Peppas–Sahlin models are employed to predict solvent uptake behavior. Strikingly, the experimental values exhibit a strong alignment with the Peppas–Sahlin model. This comprehensive analysis provides valuable insights into the diffusion behavior of graphene oxide/nano silica (GO/NS) hybrid‐reinforced natural rubber latex in organic solvents, highlighting potential applications in areas such as solvent‐resistant coatings, barrier materials for chemical storage, and enhanced performance in protective gloves and seals used in harsh chemical environments.

Hydrogen diffusion mechanisms in the 4130X steel: An integrated study with electrochemical experiments and molecular dynamics simulations

In this work, hydrogen diffusion behavior and mechanisms in the 4130X steel influenced by temperature, locally high concentration, and grain boundary were studied by leveraging both electrochemical hydrogen permeation experiments and molecular dynamics simulations. It was revealed that the hydrogen diffusion coefficient of the 4130X steel was increased with increasing temperature and decreasing locally high hydrogen concentration. The grain boundaries with misorientation below 15° characterized by an electron backscatter diffraction map were identified as hydrogen trapping sites, thus rendering a lower mean square displacement of hydrogen atoms and localized hydrogen diffusion trajectories. Furthermore, at a high hydrogen concentration of 4 at. %, these grain boundaries were saturated by hydrogen atoms, and platelet-like hydrogen clusters were formed within the lattice, which further inhibited the diffusive motion of hydrogen atoms. These findings would deepen our understanding of hydrogen embrittlement mechanisms by establishing the connections between macroscopic permeation behavior and atomic-scale hydrogen diffusion in structural materials.

The influence of cooling time on the alloy distribution in weld metals

This research explores the impact of cooling time on the distribution of alloying elements within weld metals of high-strength steel, a critical factor in optimizing welding processes for advanced structural applications. Using gas metal arc welding (GMAW) and two different filler materials, this study systematically varies cooling times to analyze the resulting chemical compositions. Energy Dispersive X-ray (EDX) analysis was employed to examine the alloy content in the weld metal, base material, and heat-affected zone (HAZ). The results demonstrate that cooling time significantly influences the concentration of alloying elements, such as chromium, nickel, and manganese, within the weld metal, revealing complex diffusion behaviours that are dependent on the thermal cycles introduced during welding. Notably, an in-depth analysis of the HAZ shows a distinct diffusion pattern for silicon, indicating intricate microstructural changes. These findings highlight the importance of controlling cooling time to optimize the microstructural and chemical properties of welded joints in high-strength steels, with implications for improving weld performance and reliability.

Cosmic Ray Diffusion in Magnetic Fields Amplified by Nonlinear Turbulent Dynamo

The diffusion of cosmic rays (CRs) in turbulent magnetic fields is fundamental to understanding various astrophysical processes. We explore the CR diffusion in the magnetic fluctuations amplified by the nonlinear turbulent dynamo in the absence of a strong mean magnetic field. Using test particle simulations, we identify three distinct CR diffusion regimes: mirroring, wandering, and magnetic moment scattering (MMS). With highly inhomogeneous distribution of the dynamo-amplified magnetic fields, we find that the diffusion of CRs is also spatially inhomogeneous. Our results reveal that lower-energy CRs preferentially undergo the mirror and wandering diffusion in the strong-field regions, and the MMS diffusion in the weak-field regions. The former two diffusion mechanisms play a more important role toward lower CR energies, resulting in a relatively weak energy dependence of the overall CR mean free path (MFP). In contrast, higher-energy CRs predominantly undergo the MMS diffusion, for which the incomplete particle gyration, i.e., the limit case of mirroring, in strong fields has a more significant effect than the scattering by small-scale field tangling/reversal. Compared with lower-energy CRs, they are more poorly confined in space and their MFPs have a stronger energy dependence. We stress the fundamental role of magnetic field inhomogeneity of nonlinear turbulent dynamo in causing the different diffusion behavior of CRs compared to that in sub-Alfvénic magnetohydrodynamic turbulence.

Pore-scale binary diffusion behavior of Hydrogen-Cushion gas in saline aquifers for underground hydrogen Storage: Optimization of cushion gas type

Cushion gas is required to prevent hydrogen (H2) trapping and interactions between H2 and brine for underground hydrogen storage (UHS) in saline aquifers. However, selecting an appropriate type of cushion gas is not a straightforward task, as it affects the H2 diffusion characteristic in subsurface porous media, thereby impacting purity, recoverability, etc. In this paper, we developed a modified pore network model (PNM) for binary diffusion that incorporates multi-scale diffusion mechanisms to forecast the H2 effective diffusion coefficient (DH2e) and evaluate the impacts of the cushion gas on DH2e. Additionally, the model accounts for the water-lock effects of residual brine, focusing exclusively on the connected pore-throats occupied by the gas phase, which are identified using the invasion percolation algorithm with trapping. Our key findings are as follows: 1) CO2 and N2 demonstrate superior containment effects on H2 compared to CH4 under the specific conditions of the target aquifer, reducing the H2 contamination caused by binary diffusion; 2) The size and topology of porous media exert minimal impacts on the selection of cushion gas, yet they markedly affect the DH2e; 3) The pressure and temperature conditions of the saline aquifer are critical factors in cushion gas selection, with temperature being the more influential parameter. This study provides valuable insights for the implementation of industry-scale UHS in saline aquifers.

Interaction and Diffusion Mechanism of Moisture in Power Capacitor Insulating Oil Based on Molecular Simulation.

Characterized by its exceptional electrical, physical, and chemical properties, 1-phenyl-1-xylylethane (PXE) insulating oil finds extensive application in the realm of power capacitor insulation. In this study, molecular simulation is employed to investigate the reactivity of PXE insulating oil molecules and the impact of temperature on water diffusion behavior in PXE insulating oil, as well as its solubility. The findings demonstrate a higher propensity for hydrogen atoms in nucleophilic and electrophilic positions within PXE insulating oil molecules to interact with water molecules. The inclusion of a temperature field enhances the Brownian motion of water molecules and improves their diffusion ability within the oil. Furthermore, the temperature field diminishes the interaction force between water molecules and the oil medium. Under the influence of this temperature field, there is an increase in the free volume fraction of PXE insulating oil, leading to a weakening effect on hydrogen bonds between oxygen and hydrogen atoms within PXE insulating oil. Additionally, with increasing temperature, there is an elevation in moisture solubility within insulating oil, resulting in a transition from a suspended state to a dissolved state.