Résumé:

The widespread use of methane as fuel in for vehicular application is still braked by the lack of sorbent that will allow highly efficient, reversible storage at room temperature and moderate pressures at one hand, and fulfill the safety requirements on the other. One of the ways to dill with the safety problems (in particular, easy leak detection) is to add methane with highly odorant gases, e.g. thiols (mercaptans). Here we present computer simulations of methane-methylmercaptan and methane-ethylmercaptan mixtures adsorption on single graphene surface and in graphene-based slit pores. Two models of the methane and thiols molecules (within rigid molecule approximation) are compared: all-atom and the united-atom model. The empirical potentials come from ??? and CHARMM2 force fields. Methane is modeled in two-phase system, (the gas phase is in equilibrium with the adsorbed phase) using molecular dynamics (MD) technique are used. The simulations have been carried out in the temperature range between 150 and 300 K, where no molecular dissociation occurs, and in large range of pressures, up to the saturation pressure of methane. We will focus our study on the analysis of thiols’ trajectories during the adsorption-desorption cycle of methane and the reversibility of their adsorption in the presence of methane.