Ab initio molecular dynamics calculations on electron ionization induced fragmentations of C₄F₇N and C₅F₁₀O for understanding their decompositions under discharge conditions

Abstract

C4F7N and C5F10O are the most promising SF6 alternatives as eco-friendly insulating gase-ous mediums in electrical engineering. It is necessary to clarify their electrical stability and decomposition mecha-nisms. In this...

Understanding Water Diffusion Behaviors in Epoxy Resin through Molecular Simulations and Experiments

“…Molecular dynamics has been proven to be a powerful method to reveal micromechanism from atomic-scale perspectives. − Although molecular dynamics is widely employed in current research to analyze the effect of water on the properties of epoxy resin, − the majority of efforts are mainly focused on the impact of different water concentrations on material properties in the equilibrium state of the system by manually adding water molecules, without an understanding of the diffusion process of water. It is noted that nonequilibrium molecular dynamics enables detailed analysis of properties of a nonequilibrium system caused by external disturbances, thermodynamic gradients, and other factors, which is particularly effective for probing the mechanisms of dynamic behaviors such as transport and diffusion .…”

Assessment on gas‐polyethylene terephthalate solid interface partial discharge properties of C4F7N/CO2 gas mixture for eco‐friendly gas insulating transformer

“…n 0 is the amount of substance of the gas mixture. The molar concentration of the gas mixture in the initial state can be calculated from formula (7):…”

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Kinetic and Experimental Investigations on the Unimolecular Thermal Decomposition of an Eco-friendly Insulating Gas HFO-1336mzz(E)

“…Methods such as ReaxFF simulation, , chemical kinetic calculation, , and AIMD simulation are currently used to study decomposition characteristics. Compared to other methods, chemical kinetic calculation can provide in-depth description of the physical mechanisms and chemical processes in the decomposition process.…”