Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field

Liu, Junpeng; Liu, Pingan; Wang, Mengjun

doi:10.1016/j.commatsci.2018.04.054

Cited by 26 publications

(8 citation statements)

References 32 publications

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“…Bond order neighbor lists will be updated every iteration step to recalculate all bonded interactions. After nearly two decades development, ReaxFF has been applied successfully in various computational chemistry field: heterogeneous catalysis, vanadium catalysts, atomic layer deposition and high energy reaction systems in nanoscale [11][12][13][14] .…”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

Sun

Liu

Wang

2020

Sci Rep

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Molecular dynamics simulations are performed to study thermal properties of bulk iron material and Fe nanoparticles (FNP) by using a ReaxFF reactive force field. Thermodynamic and energy properties such as radial distribution function, Lindemann index and potential energy plots are adopted to study the melting behaviors of FNPs from 300 K to 2500 K. A step-heating method is introduced to obtain equilibrium melting points. Our results show ReaxFF force field is able to detect size effect in FNP melting no matter in energy or structure evolution aspect. Extra storage energy of FNPs caused by defects (0%-10%) is firstly studied in this paper: defects will not affect the melting point of FNPs directly but increase the system energy especially when temperature reaches the melting points.

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Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

Sun

Liu

Wang

2020

Sci Rep

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“…Next, Fe nanoparticles and ether molecules were assembled by visual molecular dynamics (VMD) [44]. Due to the consideration of coating speed and effect [17,39], the temperature of those ether molecules were kept at about 750 K during the whole simulation. In MD simulations, the temperature of model can be modified by at least three theories, such as Nose [45]/Hoover [46], Berendsen [47], and Anderson [48].…”

Section: Simulation Systems and Setupmentioning

confidence: 99%

“…Although the single sphere model has been broadly applied to study dynamic or reaction behaviors of various metal nanoparticles previously [14,17,55], practical impacts from multiparticle environment is still inevitable. In this study, a double sphere model was built to further uncover coating mechanisms for multiparticle model.…”

Section: Double Sphere Coating Modelmentioning

confidence: 99%

“…Meanwhile, numerical simulations also play an irreplaceable role in surface coating or adsorption investigations. For example, MD simulations have been applied to model coating shell materials including carbon [13,14], nickel [15], ether [16], and ethanol [17,18]. Additionally, density functional theory (DFT) is a powerful tool to study the metal surface as well.…”

Section: Introductionmentioning

confidence: 99%

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Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

et al. 2019

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The mechanism of coating effects between ether molecules and iron (Fe) nanoparticles was generally estimated using first-principle calculations and molecular dynamic (MD) simulations coupling with Fe (110) crystal layers and sphere models. In the present work, the optimized adsorption site and its energy were confirmed. The single sphere model in MD simulations was studied for typical adsorption behaviors, and the double sphere model was built to be more focused on the gap impact between two particles. In those obtained results, it is demonstrated that ether molecules were prone to be adsorbed on the long bridge site of the Fe (110) crystal while comparing with other potential sites. Although the coating was not completely uniform at early stages, the formation of ether layer ended up being equilibrated finally. Accompanied with charge transfer, those coated ether molecules exerted much binding force on the shell Fe atoms. Additionally, when free ether molecules were close to the gap between two nanoparticles, they were found to come under double adsorption effects. Although this effect might not be sufficient to keep them adsorbed, the movement of these ether molecules were hindered to some extent.

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“…Compared to experiments, molecular dynamics (MD) simulations based on the reactive force field (ReaxFF) method can provide more mechanism information on specific initial steps. ReaxFF MD simulations have been widely used in combustion chemistry. − For example, Chen studied the combustion mechanisms and kinetics of six fuel additives using ReaxFF MD and found that the bond dissociation reactions are more dominant than oxidation reactions at the early stage. Liu reported the kinetic analysis and combustion mechanism of 1,6-dicyclopropane-2,4-hexyne from ReaxFF MD.…”

Section: Introductionmentioning

confidence: 99%

ReaxFF MD Investigation of the High-Temperature Combustion of Six Octane Isomers

et al. 2021

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This work attempts to investigate the combustion mechanism, reactivity, and coking performance of six octane isomers using reactive molecular dynamics (ReaxFF MD) simulations and the VARxMD code. The kinetic analysis results were firstcompared with the experimental data to verify the validity of the simulation results. It was found that the combustion of six isomers mainly involves C−C bond cleavage, isomerization reactions, dehydrogenation, and oxidation. The cleavage of C−C bonds is the dominant route of initial reactions in combustion. While the isomerization reaction is a major distinction between normal and branched alkane isomers. The formation mechanism of coke precursors was further discussed by pathway analysis. The results showed that the existence of branch chains increases the possibility of the formation of coking precursors, and monoethyl isomers show the highest generation trend. The methyl substitution location also has an obvious effect on the formation mechanism of coke precursors. For meta-methyl isomers, coke precursors are formed by dehydrogenation of macromolecules at high temperature, while those are caused by collisions between carbon atoms for ortho-methyl isomers. The product distribution showed that the number of ethylene groups in n-octane combustion is larger than that of other isomer systems, while there is more CO formed in 2,2,3,3-tetramethylbutane combustion. For reactivity, the n-alkane is more reactive than other isomer systems, and increasing the number of methyl substitutions also enhances the reactivity of branched isomers for multimethyl isomers. Hopefully, the mechanism information obtained in this work could improve the understanding of differences in combustion of octane isomers and provide insights into the structural effect during the fuel combustion process at the molecular level.

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Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field

Cited by 26 publications

References 32 publications

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

ReaxFF MD Investigation of the High-Temperature Combustion of Six Octane Isomers

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