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Molecular simulation study of aluminum–noble gas interfacial thermal accommodation coefficients
Author(s) -
Sha Haoyan,
Faller Roland,
Tetiker Gulcin,
Woytowitz Peter
Publication year - 2018
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.15886
Subject(s) - molecular dynamics , noble gas , convergence (economics) , thermodynamics , chemistry , statistical physics , boltzmann equation , physics , computational chemistry , atomic physics , economics , economic growth
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 well‐known 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. © 2017 American Institute of Chemical Engineers AIChE J , 63: 338–345, 2018