The adsorption of a molecule in nanoporous carbon is governed by the molecule-surface binding energy (E*). The molecular structure and pore diameter help determine the strength of this binding energy.  Generally smaller pores are expected to have enhanced E* values.  Binding energies for 13 alkane and haloalkane molecules were found from gas-solid chromatographic measurements over temperature and the related van't Hoff plots.  The solid packing material used was Carboxen 1012, a nanoporous (1 to 100 nm pores) carbon adsorbent. A series of double walled carbon nanotube (DWNT) models based on molecular mechanics MM2 parameters were constructed having a range of porosity.  Calculated molecule-surface binding energies (Ecal*) were determined for each molecule in each model pore.  Comparison of E* and Ecal* values are presented along with the effectiveness of these correlations to predict E* values and to determine pore diameter.

Double walled nanotube (DWNT) models and molecule-surface binding energies for a nanoporous carbon

245th National Meeting (2013)

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