Grand canonical Monte Carlo simulation of the adsorption isotherms of water molecules on model soot particles

摘要

The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles.The soot particles are modeled by graphite-type layers arranged in an onionlike structure that contains randomly distributed hydrophilic sites,such as OH and COOH groups.The calculated water adsorption isotherm at 298 K exhibits different characteristic shapes depending both on the type and the location of the hydrophilic sites and also on the size of the pores inside the soot particle.The different shapes of the adsorption isotherms result from different ways of water aggregation in or/and around the soot particle.The present results show the very weak influence of the OH sites on the water adsorption process when compared to the COOH sites.The results of these simulations can help in interpreting the experimental isotherms of water adsorbed on aircraft soot.