An efficient and accurate method to calculate diffusion coefficient of structured particles. A first case study of Pb diffusion in rare gases

Open access


Diffusion coefficient depends on temperature, pressure, reduced mass of colliding particles and collision cross section. The presented method is designed to calculate the diffusion coefficient in loose systems containing molecules with relatively complicated colliding trajectories. It is a combination of the Chapman-Enskog theory and the molecular dynamics calculation. The Chapman-Enskog theory provides the relation between the diffusion coefficient and the collision cross section which is the result of multiple integration of the scattering angle of all possible initial conditions of the collision. The scattering angle is obtained by numerical integration of the Newton’s equation of motion with previously selected initial conditions. The proposed method has been verified for the simple system of a lead atom diffusion in rare gases and the results were compared to those of two other theoretical methods.

Arefiev KM, Lesjuis AR, Zamchenkov BM and Chemezman LSch, (1974) J. Eng. Phys. 27: 825.

Berendsen HJC (2007) Simulating the Physical World: From Quantum Mechanics to Fluid Dynamics, Cambridge University Press, Cambridge.

Gardner AM, Withers CD, Wright TG, Kaplan KI, Chapman CYN, Viehland LA, Lee EPF and Breckenridge WH (2010) J. Chem. Phys., 132, 054302.

Hoheisel C and Vogelsang R (1988) Computer Physics reports 8: 1—69.

Koperski J (2002) Phys. Rep. 369: 177.

Lee EPF, Gray BR, Joyner NA, Johnson SH, Viehland LA, Breckenridge WH and Wright TG (2007) Chem. Phys. Lett. 450: 19.

Li Z-H, Jasper AW, Bonhommeau DA, Valero R, Zheng J and Truhlar DG (2013) ANT 2013, University of Minnesota, Minneapolis.

Mason EA, McDaniel EW (1988) Transport Properties of Ions in Gases, Wiley, New York.

Mesleh MF, Hunter JM, Shvartsburg AA, Schatz GC and Jarrold MF (1996) The Journal of Physical Chemistry 100: 16082—16086.

Sladek V, Bucinsky L, Matuska J, Ilcin M, Lukes V and Laurinc V (2014) Phys. Chem. Chem. Phys. 16: 18519—18532.

Soldán P, Lee EPF, Lozeille J, Murrell J N and Wright TG (2001) Chemical Physics Letters 343: 429—436.

Viehland LA and Chang Y (2010) Computer Physics Communications 181: 1687—1696.

Viehland LA, Janzen AR and Aziz RA (1995) J. Chem. Phys., 102: 5444.

Acta Chimica Slovaca

The Journal of Slovak University of Technology in Bratislava

Journal Information


All Time Past Year Past 30 Days
Abstract Views 0 0 0
Full Text Views 92 92 11
PDF Downloads 30 30 4