Abstract
We carried out molecular dynamics simulations of a Lorentz gas, consisting of a lone hydrogen molecule moving in a sea of stationary argon atoms. A Lennard-Jones form was assumed for the H2-Ar potential. The calculations were performed at a reduced temperatureK * =kT/ɛH 2−Ar = 4.64 and at reduced densitiesρ *=ρ Arσ 3Ar in the range 0.074−0.414. The placement of Ar atoms was assumed to be random rather than dictated by equilibrium considerations. We followed the trajectories of many H2 molecules, each of which is assigned in turn a velocity given by the Maxwell-Boltzmann distribution at the temperature of the simulation. Solving the equations of motion classically, we obtained the translational part of the incoherent dynamic structure factor for the H2 molecule,S tr(q, ω). This was convoluted with the rotational structure factorS rot(q, ω) calculated assuming unhindered rotation to obtain the total structure factorS(q, ω). Our results agree well with experimental data on this function obtained by Egelstaffet al. At the highest density (ρ *=0.414) we studied the dependence ofS(q, ω) on system size (number of Ar atoms), number of H2 molecules for which trajectories are generated, and the length of time over which these trajectories are followed.
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References
S. Chapman and T. G. Cowling,The Mathematical Theory of Non-Uniform Gases, 3rd ed. (Cambridge University Press, 1970).
K. C. Sharma, S. Ranganathan, P. A. Egelstaff, and A. K. Soper,Phys. Rev. A 36:809 (1987).
J. Kushick and B. J. Berne, inStatistical Mechanics, Vol. B, B. J. Berne, ed. (Plenum Press, New York, 1977), p. 41.
J. P. Valleau and S. G. Whittington, inStatistical Mechanics, Vol. A, B. J. Berne, ed. (Plenum Press, New York, 1977), p. 137.
P. A. Egelstaff, O. J. Eder, W. Glaser, J. Polo, B. Renker, and A. K. Soper, unpublished.
J. A. Young and J. U. Koppel,Phys. Rev. A 135:603 (1964); V. Sears,Proc. Phys. Soc. 86:953, 965 (1965).
W. Götze, E. Leutheusser, and S. Yip,Phys. Rev. A 25:533 (1982).
M. Schoen, R. Vogelsang, and C. Hoheisel,Mol. Phys. 57:445 (1986).
D. Levesque, L. Verlet, and J. Kürkijarvi,Phys. Rev. A 7:1690 (1973).
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Joslin, C.G., Egelstaff, P.A. Computer simulation of some dynamical properties of the Lorentz gas. J Stat Phys 56, 127–138 (1989). https://doi.org/10.1007/BF01044236
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DOI: https://doi.org/10.1007/BF01044236