Combustion of Al nanoparticles coated with ethanol/ether molecules by non-equilibrium molecular dynamics simulations

Liu, Junpeng; Liu, Pingan; Wang, Mengjun; Wang, Qianqian; Lv, Fangwei; Sun, Ruochen; Yang, Yanxi

doi:10.1016/j.mtcomm.2019.100819

Cited by 13 publications

(20 citation statements)

References 46 publications

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“…The force eld used in this study has been proved to be effective for the ethanol-ether-oxygen system [17] . However, NC molecules are quite different from ethanol and ether molecules.…”

Section: Force Eld Veri Cation Of Nc Thermal Decomposition Mechanismmentioning

confidence: 99%

“…The temperature of ethanol ether solution was selected as 500 K, and the higher solution temperature could make up for the limitation of time scale, help us get similar simulation results to those in the experiment (time-scale: ms) within a reasonable time range (time-scale: ps). According to the study of Liu et al, 500 K does not break the results of organic molecules at short time [17] , and can effectively inhibit the formation of hydrogen bonds, which is conducive to the development of coating. Berendsen control theory, which is similar to hot bath, is used in temperature control.…”

Section: Preparation Of Anps With Nc/ethanol/ethermentioning

confidence: 99%

“…Song et al studied two different sizes of nickel nanoparticles through MD simulation [16] , and found that the sintering of two different sizes of nanoparticles occurred in three stages closely related to surface melting. Liu et al simulated the non-equilibrium molecular dynamics of the combustion of nano-Al particles coated with ethanol/ether molecules [17] , and explored the combustion mechanism of coated ANPs.…”

Section: Introductionmentioning

confidence: 99%

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Combustion of Al nanoparticles coated with NC/ethanol/ether molecules by equilibrium molecular dynamics simulations

Jin

Wang

Liu

et al. 2022

Preprint

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Al nano-particle (ANP) have high reactivity, but they are easily inactivated by external oxidants. To improve its surface property, we coat ANPs with nitrocellulose (NC)/ethanol/ether solution. And MD simulation method is used to simulate the coating, ignition and combustion processes of ANPs under three different coating conditions. Our results show that the NC/ethanol/ether formed a dense coating layer on the surface of annealed ANPs and passivated ANPs through physical and chemical adsorption. The coating layer can block the contact between the active Al atoms and O2 molecules at low temperature. In ignition phase, NC/ethanol/ether coating layer can increase the density of O2 molecules around ANPs and the surface temperature of ANPs. At the same time, due to the desorption and diffusion of the coating layer exposed more reaction sites, ANPs have shorter ignition delay and lower ignition temperature. According to the change of atomic displacement, the combustion stage can be divided into three stages. The NC molecules can increase the combustion propagation speed, combustion time and efficiency of ANPs. Such improvement will enable ANPs to obtain better storage performance, combustion performance and play a stronger role in the field of energetic materials.

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“…The force eld used in this study has been proved to be effective for the ethanol-ether-oxygen system [17] . However, NC molecules are quite different from ethanol and ether molecules.…”

Section: Force Eld Veri Cation Of Nc Thermal Decomposition Mechanismmentioning

confidence: 99%

Section: Preparation Of Anps With Nc/ethanol/ethermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Combustion of Al nanoparticles coated with NC/ethanol/ether molecules by equilibrium molecular dynamics simulations

Jin

Wang

Liu

et al. 2022

Preprint

Self Cite

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“…For example, Wang, et al established the combustion model of non-spherical nano aluminum powder, analyzed the unsteady combustion mechanism theoretically, and further verified the correctness of the theoretical hypothesis based on the experimental method. In [34][35][36], the combustion mechanism of aluminum nanoparticles was explored based on molecular dynamics simulation. Poryazov, et al [37] performed a numerical simulation of combustion of a metallized composite solid propellant with additives of micron-and nanosized aluminum particles.…”

Section: Aluminium Magnesium Based Water Reaction Metal Fuel Engine Tmentioning

confidence: 99%

Untitled

2020

Int J Metall Met Phys

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Nano metal powder is a promising new type of fuel because it can replace the traditional non renewable energy, and could be the subject of tremendous practical and research interest for future land and water transportation. In this study, the energy performance of several typical metal fuels were compared and analyzed, and the results show that the energy density of aluminum based metal fuel is as high as 40.91 MJ × 103•m-3, the combustion heat value of reaction between iron powder and oxygen is as high as 58.14 MJ/L. In addition, the research progress of metal fuel (nano Al, Fe powder) motor technology at home and abroad was summarized, and the results show that the specific impulse of nano aluminum based water reactive metal fuel engine can reach 4900 N•s/kg, and that of nano iron based oxygen reaction metal fuel engine can reach 3500 N•s/kg when the combustion chamber pressure and temperature are 5 MPa and 3800 K, respectively. This will provide a reference for promoting the innovation of new energy science and technology.

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“…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%

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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Combustion of Al nanoparticles coated with ethanol/ether molecules by non-equilibrium molecular dynamics simulations

Cited by 13 publications

References 46 publications

Combustion of Al nanoparticles coated with NC/ethanol/ether molecules by equilibrium molecular dynamics simulations

Combustion of Al nanoparticles coated with NC/ethanol/ether molecules by equilibrium molecular dynamics simulations

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

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