Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
Department of Chemical Engineering, North Carolina State University, 113 Riddick Labs, NC 27695-7905, Raleigh, USA
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We present molecular dynamics simulations in the micro-canonical ensemble of a Lennard-Jones model of nitrogen confined in realistic models for saccharose-based carbons developed in our previous work. We calculate the velocity autocorrelation function and mean-squared displacement, and the self-diffusivities from the latter. We observe that the self-diffusivity increases with temperature and exhibits a maximum with loading or adsorbate density. To the best of our knowledge, a maximum in self-diffusivities has not been observed in molecular dynamics simulations of fluids confined in slit pores.
© EDP Sciences, Società Italiana di Fisica, and Springer-Verlag, 2003