Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

Daun, Kyle J.; Titantah, John John; Karttunen, Mikko

doi:10.1007/s00340-012-4896-x

Cited by 24 publications

(18 citation statements)

References 43 publications

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“…Figure 2 shows that the probability densities of scattered trajectories found using kernel density estimation. The distributions for the normal and tangential scattered velocities corresponding to the ab initio-derived potential are closer together compared to the curves shown in [1], since the liquid state of the nickel droplet results in a larger a t . Two-temperature Maxwell-Boltzmann distributions are in good agreement with the corresponding probability densities, but for clarity, the corresponding Maxwell-Boltzmann …”

mentioning

confidence: 55%

“…In the continuation of our research [1], we discovered an error in the implementation of the Quantum Sutton-Chen (Q-SC) [2][3][4][5] potential used to define the nickel surface. This error overestimated the many-body attractive force between the nickel atoms, causing the nickel to remain in solid phase when it should have been liquid.…”

mentioning

confidence: 99%

“…When coupled with the ab initio-derived Morse pairwise potential between the argon and nickel atoms, the corrected Q-SC model produces a larger thermal accommodation coefficient compared to the value in ref. [1]. The corrected values are summarized in the table below (Table 1).…”

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Erratum to: Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

2013

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Erratum to: Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

2013

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“…This is due to the increasing number of explicit demonstrations in which the Lorentz-Berthelot rules fail in a rather spectacular manner [130][131][132][133][134]: For example, Delhommelle and Millié [130]showed that the application of the Lorentz-Berthelot rules may lead to incorrect thermodynamic properties for simple binary mixtures whereas using the Kong rules [127] yields good agreement with experiments. In another study, one of us demonstrated that in simulations of atoms in the gas phase interacting with a surface, the Lorentz-Berthelot rules give surface-gas interactions that are 10 times stronger than they should be [133,135]. This study also showed that the standard Lennard-Jones potential may be too hard; the softer Morse potential [14] provided a much better fit to data from ab initio simulations.…”

Section: The Need To Go Beyond the Lorentz-berthelot Rulesmentioning

confidence: 99%

The good, the bad and the user in soft matter simulations

Wong-ekkabut¹,

Karttunen²

2016

Biochimica et Biophysica Acta (BBA) - Biomembranes

111

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Molecular dynamics (MD) simulations have become popular in materials science, biochemistry, biophysics and several other fields. Improvements in computational resources, in quality of force field parameters and algorithms have yielded significant improvements in performance and reliability. On the other hand, no method of research is error free. In this review, we discuss a few examples of errors and artifacts due to various sources and discuss how to avoid them. Besides bringing attention to artifacts and proper practices in simulations, we also aim to provide the reader with a starting point to explore these issues further. In particular, we hope that the discussion encourages researchers to check software, parameters, protocols and, most importantly, their own practices in order to minimize the possibility of errors. The focus here is on practical issues. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.

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“…Several molecular dynamics (MD) studies have been performed to reproduce the interfacial physical thermal processes. Daun et al studied the TACs at interfaces between noble gases and nickel particles and graphite in laser‐induced incandescence processes . Sipkens et al performed in situ nanoparticle size measurements of gas‐borne silicon nanoparticles by time‐resolved laser‐induced incandescence .…”

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confidence: 99%

Molecular simulation study of aluminum–noble gas interfacial thermal accommodation coefficients

et al. 2017

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Thermal accommodation coefficients (TAC) between aluminum and noble gases were studied with molecular dynamics (MD) simulations. Gases interacting with aluminum substrates were modeled by MD with gas velocities sampled from the Maxwell-Boltzmann distribution to give accumulated TAC results. Different implementations of the equation to calculate the TAC, which differ in the amount of information gleaned from MD and the corresponding simulation results, were carefully discussed. The best formula for MD modeling in finite simulation time was determined. Additionally, the influence of the combining rules applied on aluminum-noble gas interatomic potential was characterized with the wellknown Lennard-Jones 12-6 potential combined with Lorentz-Berthelot and Fender-Halsey mixing rules. The results were compared with experimental values and previous analytical model. TACs simulated with Fender-Halsey rules present excellent agreement with the experimental values. Detailed TAC distributions and accumulated TAC convergence are also included. Figure 7. Accumulated TAC varies with the selected TAC range: (a) He-Al, (b) Ar-Al. [Color figure can be viewed at wileyonlinelibrary.com]

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Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

Cited by 24 publications

References 43 publications

Erratum to: Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

Erratum to: Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

The good, the bad and the user in soft matter simulations

Molecular simulation study of aluminum–noble gas interfacial thermal accommodation coefficients

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