Reactive Molecular Dynamics Simulations On Thermal Decomposition of 3-Methyl-2,6-Dinitrophenol

The decomposition mechanism of 3-methyl-2,6-dinitrophenol (MDNP) was simulated by reaction molecular dynamics using ReaxFF force field. The evolution of some main products with time at different heating rates (10, 15 and 20 K·ps-1) were obtained as well. The simulation outcomes reveal that with the elevation of the heating rate, the shorter the time required for the system to reach equilibrium, and the more products are produced. At three heating rates, the main intermediate products are C7H7O5N2, C7H6O4N2, C7H5O5N2, C7H5O4N2, HON, NO, NO2 and the primary final products are N2, CO2, H2O, H2, NH3, amongst which C7H5O5N2 is the first produced intermediate product and H2O is the first produced final product with the biggest abundance. The intermediate products first increase and then decrease to zero. Moreover, the primary chemistry reactions in the MDNP pyrolysis are acquired by ReaxFF MD simulations.

The mechanism of hydrogen-accelerated melting of polycrystalline copper

The mechanism of hydrogen-accelerated melting of polycrystalline copper is first revealed using the newly developed Cu/H ReaxFF force field.

Mechanical Properties of Protomene: A Molecular Dynamics Investigation

ABSTRACTRecently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (∼80% of this bond type) doped by sp2 carbons. First-principles simulations have shown that protomene presents an electronic bandgap of ∼3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of ∼110 GPa. As for the ultimate strain, the highest one was for the z-direction (∼25% of strain) before protomene mechanical fracture.

Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study

The adsorption process of ethanol molecules on Al slabs was investigated by molecular dynamic simulations with a ReaxFF force field. The force field used in this paper has been validated by comparing adsorption energy results with quantum mechanical (QM) calculations. All simulations were performed under the canonical (NVT) ensemble. The single-molecule adsorption simulation shows that the hydroxyl group plays a more important role in the whole progress than the ethyl group. Besides, decomposition of hydroxyl groups was also observed during multimolecule adsorption processes. Simulations of adsorption processes of Al slab by ethanol molecules at different temperatures and pressures (controlled by the number of ethanol molecules) was also performed. System energy and radial distribution function (RDF) plots were invoked to describe adsorption processes and centro-symmetry parameter (CSP) analysis was adopted to study the surface properties with coating layers. Our results indicate that the whole adsorption process can be divided into two periods and the greater the pressure, the more ethanol molecules diffuse into the Al slab. How raising the temperature helps the adsorption processes is related to the initial number of molecules. The crystal structure of the Al surface will become amorphous under the constant impact of ethanol molecules.

Thermal Decomposition Properties of Epoxy Resin in SF6/N2 Mixture

As a promising alternative for pure SF6, the mixture of SF6/N2 appears to be more economic and environment-friendly on the premise of maintaining similar dielectric properties with pure SF6. But less attention has been paid to the thermal properties of an SF6/N2 mixture, especially with insulation materials overheating happening simultaneously. In this paper, thermal decomposition properties of epoxy resin in SF6/N2 mixture with different SF6 volume rates were studied, and the concentrations of characteristic decomposition components were detected based on concentrations change of some characteristic gas components such as CO2, SO2, H2S, SOF2, and CF4. The results showed that thermal properties of 20% SF6/N2 (volume fraction of SF6 is 20%) mixture has faster degradation than 40% SF6/N2 mixture. As ratio of SF6 content decreases, thermal stability of the system decreases, and the decomposition process of SF6 is exacerbated. Moreover, a mathematical model was established to determine happening of partial overheating faults on the epoxy resin surface in SF6/N2 mixture. Also thermal decomposition process of epoxy resin was simulated by the ReaxFF force field to reveal basic chemical reactions in terms of bond-breaking order, which further verified that CO2 and H2O produced during thermal decomposition of epoxy resin can intensify degradation of SF6 dielectric property.