Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons.
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.
Pikunic
J
J
Department of Chemical Engineering, North Carolina State University, 113 Riddick Labs, Raleigh, NC 27695-7905, USA.
Gubbins
K E
KE
D003198:Computer Simulation; D004058:Diffusion; D046911:Macromolecular Substances; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D017672:Nitrogen Compounds / Q000737:chemistry*; D016062:Porosity; D015203:Reproducibility of Results; D012212:Rheology / Q000379:methods*; D012680:Sensitivity and Specificity; D012996:Solutions / Q000737:chemistry*
D046911:Macromolecular Substances; D037742:Nanotubes, Carbon; D017672:Nitrogen Compounds; D012996:Solutions