Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation

We present a study on the effects of activation on a saccharose-based carbon using molecular simulation. A constrained Reverse Monte Carlo method is used to build molecular models that match the experimental structure factors of both activated and unactivated carbon, using appropriate constraints for bond angle and coordination number to describe the three body correlation. The semi-coke sample, that is named CS 1000, is obtained by pyrolyzing pure saccharose at 1000 degrees C under nitrogen flow. An activated form of this carbon, CS1000a, was obtained by heating CS 1000 in an atmosphere Of CO2 for 20 hours. We built molecular models for CS 1000 and CS1000a and also simulated the TEM images of the model. We perform GCMC simulation of a Lennard-Jones model of Argon on the resulting models to obtain the adsorption isotherms. We then study the difference in the morphology of CS 1000 and CS1000a that lead to different adsorption properties in carbon upon activation.