Energy accommodation under non-equilibrium conditions for aluminum-inert gas systems

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dc.contributor.author Mane, Tejas Shivanand
dc.contributor.author Bhat, Pooja
dc.contributor.author Sundaram, Dilip Srinivas
dc.contributor.author Yang, Vigor
dc.date.accessioned 2018-06-27T10:05:35Z
dc.date.available 2018-06-27T10:05:35Z
dc.date.issued 2018-06
dc.identifier.citation Mane, Tejas Shivanand; Bhat, Pooja; Sundaram, Dilip Srinivas and Yang, Vigor, "Energy accommodation under non-equilibrium conditions for aluminum-inert gas systems", Surface Science, DOI: 10.1016/j.susc.2018.05.011, Jun. 2018. en_US
dc.identifier.issn 0039-6028
dc.identifier.uri http://dx.doi.org/10.1016/j.susc.2018.05.011
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/3774
dc.description.abstract Molecular dynamics (MD) simulations are conducted to determine non-equilibrium energy accommodation coefficients for aluminum-inert gas systems for a surface temperature of 300 K and gas temperatures in the range of 1000-3000 K. Three different gases are considered: helium, argon, and xenon. Density functional theory (DFT) simulations are conducted to obtain gas-surface interaction potentials and these are then fed as inputs to MD simulations. Effects of temperature and atomic weight of the gas on the accommodation coefficient are explored. Calculated accommodation coefficients are of the order of 0.1 and it is weakly dependent on gas temperature, in contrast to the predictions of Altman's model. Results suggest that energy accommodation coefficients are greatest for argon and lowest for helium for all temperatures considered in this study. This is explained by independently probing the effects of well depth and mass ratio and determining the relative importance of these two effects for the systems under consideration. Lorentz-Berthelot mixing rules substantially over predict the potential well depth, resulting in higher accommodation coefficients. The underlying physics and mechanisms are unraveled using a simple 1-D collision model.
dc.description.statementofresponsibility by Tejas Shivanand Manea, Pooja Bhata, Dilip Srinivas Sundarama and Vigor Yang
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.title Energy accommodation under non-equilibrium conditions for aluminum-inert gas systems en_US
dc.type Article en_US
dc.relation.journal Surface Science


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