2020
DOI: 10.1021/acs.jpcc.9b11394
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First-Principles Informed Atomistic-Scale Calculations of Equilibrium Energy Accommodation Coefficients for Aluminum–Noble Gas Systems

Abstract: First-principles informed atomistic-scale simulations are conducted to compute equilibrium energy accommodation coefficients of aluminum-noble gas systems for a temperature range of 25−800 K. Density functional theory (DFT) derived gas−solid potential functions are employed to facilitate accurate predictions. Three different gases are considered: helium, argon, and xenon. Two different methods are employed to calculate accommodation coefficients: the parallel slab and single slab methods. In the parallel slab … Show more

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Cited by 6 publications
(8 citation statements)
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“…Note that the combined experimental and modeling study on aluminum nanoparticle combustion also suggests that the accommodation coefficients are orders of magnitude lower than unity, consistent with Altman’s upper bound. These are substantially lower than the predictions of the present and previous , MD simulations. Classical MD simulations are therefore not able to describe and explain the low heat transfer rates reported for aluminum nanoparticle combustion .…”
Section: Results and Discussioncontrasting
confidence: 84%
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“…Note that the combined experimental and modeling study on aluminum nanoparticle combustion also suggests that the accommodation coefficients are orders of magnitude lower than unity, consistent with Altman’s upper bound. These are substantially lower than the predictions of the present and previous , MD simulations. Classical MD simulations are therefore not able to describe and explain the low heat transfer rates reported for aluminum nanoparticle combustion .…”
Section: Results and Discussioncontrasting
confidence: 84%
“…It is also important to note that the accommodation coefficients obtained in the present study and in previous studies , are on the order of 0.1, greater than Altman’s EAC upper bound. Altman used the principle of detailed balancing to arrive at the following expression for the energy accommodation coefficient at high temperatures where Θ is the Debye temperature.…”
Section: Results and Discussioncontrasting
confidence: 53%
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