Grand canonical Monte Carlo simulation of the adsorption isotherms of water molecules on model soot particles
作者： F. Moulin , S. Picaud , P. N. M. Hoang , P. Jedlovszky
DOI: 10.1063/1.2799516
关键词:
摘要: The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types model soot particles. particles are modeled by graphite-type layers arranged in an onionlike structure that contains randomly distributed hydrophilic sites, such as OH and COOH groups. calculated isotherm at 298 K exhibits characteristic shapes depending both type location sites also size pores inside particle. result from ways aggregation or/and around present results show very weak influence process when compared sites. these simulations can help interpreting experimental adsorbed aircraft soot.
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