Molecular dynamics simulation of particle trajectory for the evaluation of surface accommodation coefficients

  • Sai Abhishek Peddakotla
  • Kishore K. Kammara
  • Rakesh KumarEmail author
Research Paper


Molecular dynamics approach has been employed in this work to model experiments for the interaction of a single particle with a surface. Some important modifications are implemented in the present approach as compared to the previous works. Investigations have been performed to compute the reflected distribution of molecules and calculate accommodation coefficients for interaction of noble gases with platinum and graphite surfaces. Through a few numerical tests, it is verified that the results obtained using the present approach are in good agreement with some established data in the literature. The method is then utilized to predict the surface accommodation coefficients, which are required as boundary conditions in the gas–surface interaction models, such as the Cercignani–Lampis–Lord (CLL) model, for mesoscopic simulations using the direct simulation Monte Carlo approach. Interestingly, it is shown that the CLL model shows some disagreement with the molecular dynamics simulation data for the distribution of reflected molecules. However, the CLL model can still be utilized in practical applications, as it is shown to predict the average macroscopic properties to a very high degree of accuracy. The behavior of accommodation coefficients with a change in the incident flow properties, such as bulk velocity, gas temperature, and gas-to-surface molecule mass ratio, is also investigated in detail.



Mean free path


Characteristic length


Knudsen number


Flux of a physical property


Mass of the molecule



\(k_\text {B}\)

Boltzmann constant

\(\sigma _\text {t}\)

Tangential momentum accommodation coefficient


Energy accommodation coefficient


Size parameter for LJ potential


Depth of the potential well


Lattice constant

\(r_{0,\text {cc}}\)

Equilibrium bond length

\(\theta _{0,\text {cc}}\)

Equilibrium angle for graphite


Harmonic style parameter


Azimuthal angle


Elevation angle


Speed of the molecule



Normal to the surface (z-direction)








Most probable speed

t1, t2

Tangential direction to the surface; x- and y-directions respectively




Gas–surface parameter


Bond parameters


Angle parameters


Dihedral angle parameters



The authors acknowledge the use of high-performance computing facilities available at the Indian Institute of Technology Kanpur, without which this research work would not have been possible.


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Sai Abhishek Peddakotla
    • 1
  • Kishore K. Kammara
    • 1
  • Rakesh Kumar
    • 1
    Email author
  1. 1.Department of Aerospace EngineeringIndian Institute of Technology KanpurKanpurIndia

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