Monte Carlo Simulation Study of Water Adsorption in Activated Carbon

• DOI: 10.1021/ie060162p
• Publication Date: 2006-06-10T17:24:25Z
• Authors: J.-C. Liu; P. A. Monson
• Keywords: Hysteresis; Carbon fibers

We present a Monte Carlo simulation study of adsorption and desorption for two molecular models water in activated carbon, focusing on the temperature range which system exhibits hysteresis. The carbon is modeled using an adaptation platelet model developed by Segarra Glandt (Chem. Eng. Sci. 1994, 49 (17), 2953−2965). active sites are placing interaction at periphery platelets. To we have used potentials: simple point charge (SPC) primitive Kolafa Nezbeda (Mol. Phys. 1987, 61 (1), 161−175). find that both considered yield quite good qualitative agreement with experimental data BPL obtained Levan co-workers (Ind. Chem. Res. 1992, 31 (4), 1122−1130). In particular shape hysteresis loops their dependence correctly described results. sensitivity results to changes parameters investigated.