Surface Functionalization of Activated Carbon Cloth for Wastewater Perchlorate Adsorption-Integrated Molecular Modeling and Experimental Energy Analysis

Figure 2

Systems used in adsorption energy calculations and MD simulations. (a) For adsorption energy calculations: graphite model (504 carbon atoms) with a preoptimized single molecule, (b) graphite model (1056 carbon atoms), and (c) illustration of the starting structure for MD simulations. Carbon atoms on graphite are fixed throughout the adsorption energy calculations and MD simulations. Molecular models were visualized with PyMOL [36].

(a)

(b)

(c)