Self-diffusion in single-file pores of finite length

MacElroy, J.M.D.; Suh, S.-H.
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8595
Academic Journal
Reports on molecular dynamics simulation results for single-file self-diffusion in pores of infinite and finite length. Moderately dense, non-overtaking, hard-sphere fluids in cylindrical pores; Investigation of particle mobility as a function of time and pore length; Stationary Fickian diffusion in infinitely long pores with diffusely reflecting pore walls; Definition of a diffusivity.


Related Articles

  • Direct molecular simulation of gradient-driven diffusion. Thompson, Aidan P.; Ford, David M. // Journal of Chemical Physics;10/15/1998, Vol. 109 Issue 15, p6406 

    Examines the use of dual control volume grand canonical molecular dynamics (DCV-GCMD) methods to the simulation of chemical potential gradient. Relevance of companion massively parallel algorithm on DCV-GCMD method; Extension of the method for chemical bonded systems; Applicability of DCV-GCMD...

  • Diffusion in zeolites: Anomalous dependence on sorbate diameter. Yashonath, Subramanian; Santikary, Prakriteswar // Journal of Chemical Physics;3/1/1994, Vol. 100 Issue 5, p4013 

    Molecular dynamics calculations on sorbate atoms of varying diameters in zeolites A and Y are reported. Rates of cage-to-cage diffusions, rate of cage visits, and diffusion coefficients show unexpected behavior. A generalized parameter has been defined that exhibit a peak in diffusion...

  • Many-particle diffusion in continuum: Influence of a periodic surface potential. Lahtinen, J. M.; Masˇı´n, M.; Laurila, T.; Ala-Nissila, T.; Chvoj, Z. // Journal of Chemical Physics;5/1/2002, Vol. 116 Issue 17, p7666 

    We study the diffusion of Brownian particles with a short-range repulsion on a surface with a periodic potential through molecular dynamics simulations and theoretical arguments. We concentrate on the behavior of the tracer and collective diffusion coefficients D[sub T](θ) and D[sub C](θ),...

  • Force correlation functions and the diffusion coefficient of water. Evans, Glenn T. // Journal of Chemical Physics;12/22/2002, Vol. 117 Issue 24, p11284 

    The zero frequency part of the force correlation function and the diffusion coefficient D are calculated for a square well fluid with waterlike attributes. The force correlation function separates into a part due to the hard core, assessed using kinetic theory, and a part due to the anisotropic...

  • The ice/water interface: A molecular dynamics simulation study. Karim, Omar A.; Haymet, A. D. J. // Journal of Chemical Physics;12/1/1988, Vol. 89 Issue 11, p6889 

    The structure and dynamics of the ice/water interface have been investigated using molecular dynamics and the TIP4P model of water. In the bulk liquid phase, the pair correlation functions for this model compare well with recent neutron scattering results, and unlike most water models, the...

  • Diffusion of xenon in liquid alkanes: Temperature dependence measurements with a new method. Stokes–Einstein and hard sphere theories. Pollack, Gerald L.; Kennan, Richard P.; Himm, Jeffrey F.; Stump, Daniel R. // Journal of Chemical Physics;1/1/1990, Vol. 92 Issue 1, p625 

    Measurements are reported of the diffusion constant D(T) for xenon gas, in the form of the radioisotope 133Xe, through liquid n-octane, n-decane, and n-tetradecane, in the range 10–40 °C. The values range from D (10.0 °C, Xe→n-C14H30)=1.32×10-5 cm2/s to D (40.0 °C,...

  • The ice/water interface: A molecular dynamics simulation using the simple point charge model. Karim, Omar A.; Kay, Paul A.; Haymet, A. D. J. // Journal of Chemical Physics;4/1/1990, Vol. 92 Issue 7, p4634 

    The ice/water interface is investigated using the simple point charge (SPC) model for water. Molecular dynamics simulations at constant NVE demonstrate that the model interface is stable on the time scale of at least 300 ps. The density profile and mean square displacement of molecules are...

  • Anomalous diffusion in random pores. Lee, J.C. // Journal of Chemical Physics;2/8/1998, Vol. 108 Issue 6, p2265 

    Investigates the diffusion in Vycor glass pores. Application of molecular dynamics simulations for binary liquids; Computation of the concentration fluctuation autocorrelation function; Interdependence between relaxation rate and wave vector.

  • Molecular dynamics of linear and branched alkanes: Simulations and nuclear magnetic resonance results. Mondello, Maurizio; Grest, Gary S.; Garcia, Armando R.; Silbernagel, Bernard G. // Journal of Chemical Physics;9/22/1996, Vol. 105 Issue 12, p5208 

    We have extended two previously introduced models of n-alkanes to numerically investigate the liquid-state dynamics of branched alkanes. We compare our results with new experimental measurements of diffusion and 13C-NMR T1 relaxation. Significant systematic and quantitative agreement is found...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics