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

被引：12

作者：

Sha, Haoyan ^{[1
]}

Faller, Roland ^{[1
]}

Tetiker, Gulcin ^{[2
]}

Woytowitz, Peter ^{[3
]}

机构：

[1] Univ Calif Davis, Dept Chem Engn, Davis, CA 95616 USA

[2] Lam Res Corp, Fremont, CA 94538 USA

[3] Arevo Labs Inc, Santa Clara, CA 95054 USA

来源：

AICHE JOURNAL | 2018年 / 64卷 / 01期

关键词：

thermal accommodation coefficient; molecular dynamics; heat transfer; DYNAMICS; NANOPARTICLES; CLUSTERS; SIZE;

D O I：

10.1002/aic.15886

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

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. (c) 2017 American Institute of Chemical Engineers AIChE J, 63: 338-345, 2018

引用

页码：338 / 345

页数：8

共 31 条

[1]

[Anonymous], FUNDAMENTALS CONDUCT

[2] Thermal accommodation coefficients for laser-induced incandescence sizing of metal nanoparticles in monatomic gases [J].

Daun, K. J. ;

Sipkens, T. A. ;

Titantah, J. T. ;

Karttunen, M. .

APPLIED PHYSICS B-LASERS AND OPTICS, 2013, 112 (03) :409-420

[3] Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles [J].

Daun, K. J. ;

Titantah, J. T. ;

Karttunen, M. .

APPLIED PHYSICS B-LASERS AND OPTICS, 2012, 107 (01) :221-228

[4] Molecular dynamics simulations of translational thermal accommodation coefficients for time-resolved LII [J].

Daun, K. J. ;

Smallwood, G. J. ;

Liu, F. .

APPLIED PHYSICS B-LASERS AND OPTICS, 2009, 94 (01) :39-49

[5] Calculations of the energy accommodation coefficient for gas-surface interactions [J].

Fan, Guoqing ;

Manson, J. R. .

CHEMICAL PHYSICS, 2010, 370 (1-3) :175-179

[6] Analytical model for thermal boundary conductance and equilibrium thermal accommodation coefficient at solid/gas interfaces [J].

Giri, Ashutosh ;

Hopkins, Patrick E. .

JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (08)

[7] FORMULA FOR THERMAL ACCOMMODATION COEFFICIENTS [J].

GOODMAN, FO ;

WACHMAN, HY .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2376-&

[8] THERMAL ACCOMMODATION COEFFICIENTS [J].

GOODMAN, FO .

JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (12) :1431-1445

[9] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[10] Determination of interfacial thermal resistance at the nanoscale [J].

Hu, Lin ;

Desai, Tapan ;

Keblinski, Pawel .

PHYSICAL REVIEW B, 2011, 83 (19)

← 1 2 3 4 →