Molecular dynamic simulations of ether or ethanol coated aluminum nanoparticles for the application of hydrogenation: a comparison study

Liu, Pingan; Sun, Ruochen; Qi, Hui; Wang, Qianqian; Lv, Fangwei; Liu, Junpeng

doi:10.1088/2053-1591/ab221f

Cited by 2 publications

(2 citation statements)

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“…The selection of the time step of the ReaxFF system is very important for calculations. In previous related studies, − the time step was generally 0.1–0.2 fs. Here, we compared the results of the system AlNP–CH 4 –O 2 with time steps of 0.1 and 0.2 fs and found that reducing the time step from 0.2 fs to 0.1 fs has almost no effect on the energy evolution of the system (as shown in the Supporting Information, Figure S2).…”

Section: Methodsmentioning

confidence: 99%

“…Molecular dynamics (MD) simulation provides a new avenue to investigate AlNPs and hydrocarbons combustion at the nanoscale. Previously, a number of studies − have proved that the reactive MD simulations have achieved great success in this regard. For example, Zhang et al used the ReaxFF reactive force field to investigate the chainlike growth of oxides on the aluminum nanoparticle surface.…”

Section: Introductionmentioning

confidence: 99%

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Ignition and Combustion of Hydrocarbon Fuels Enhanced by Aluminum Nanoparticle Additives: Insights from Reactive Molecular Dynamics Simulations

Wang

et al. 2021

J. Phys. Chem. C

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Owing to the unique properties of aluminum nanoparticles, these nanoadditives show promise in improving the combustion performance of traditional hydrocarbon fuels. Here, the ignition and combustion processes of the simplest hydrocarbon, methane, with the addition of aluminum nanoparticles, were investigated using ReaxFF molecular dynamics simulations. The oxidation of the initially unoxidized aluminum nanoparticles is a microexplosive violent combustion process. The simulation results revealed that the presence of such aluminum nanoparticles reduces the ignition delay of methane and improves its combustion efficiency. The activation energy of methane dissociation is significantly reduced by ∼47% in the presence of aluminum nanoparticles compared to the pure methane system. It is found that the mechanism of this combustion enhancement is from the significant increase in the number of atomic oxygen with the addition of aluminum nanoparticles, which accounts for the decomposition of methane by more than 60%. Moreover, the formation of atomic oxygen is mainly caused by the instability of low-coordination atoms on the surface of the Al x O y cluster. Further simulations of aluminum particles with oxide shells show that such particles can also promote the production of atomic oxygen to a small extent. It is believed that the findings presented here provide an important perspective on understanding the influence of aluminum nanoparticles on the combustion of hydrocarbon fuels at an atomic scale, and have an instructive significance in improving combustion efficiency.

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