Surendra K. Jain, Department of Chemical Engineering, North Carolina State University, North Carolina State University, Raleigh, NC 27695, Keith E. Gubbins, Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27606, and Roland J.-M. Pellenq, CNRS, Campus de Luminy, Centre de Recherche en Matière Condensée et Nanosciences, Marseilles, 13288, France.
We present a Grand canonical monte carlo study to obtain carbon replica from a silica template. Many experimental studies have been reported on obtaining carbon replica using different templating materials like SBA-15, MCM-41, Zeolites etc. The formation of these templated carbon is a two fold process. A carbon rich precursor in vapor or liquid phase is first deposited inside the porosity of the matrix template. The adsorbed precursor is then carbonized by heating at a high temperature in an oxygen free environment to produce a carbon-matrix composite. Finally, the matrix is removed by treating with an acid and the carbon replica is obtained. In this work, we obtain Carbon rods and carbon pipes by doing carbon adsorption in a model MCM-41 pore using grand canonical monte carlo simulations. The carbon-carbon interaction is modeled using the bond order potential developed by Brenner [1]. The matrix-carbon interaction is modeled using the PN-Traz potential [2]. These carbon rods and carbon pipes are then used to obtain simple models for CMK-1, CMK-3 and CMK-5. We further study the adsorption of argon in these CMK models at 77 K using grand canonical monte carlo simulations.
[1] D. W. Brenner, Phys. Rev. B 1990; 42(15):9458. [2] R. J.-M. Pellenq and D. Nicholson, J. Phys. Chem. 1994; 98:13339.