Estudio del Proceso de Adsorci\'on-Desorci\'on de Contaminantes en Medios Confinados mediante Simulaciones Computacionales

TL;DR

This paper uses electrostatic mesoscopic molecular simulations with DPD to analyze how multiple contaminant species interact during adsorption-desorption in porous media, highlighting the importance of considering all species for realistic modeling.

Contribution

It introduces a mesoscopic simulation approach that accounts for multiple competing species affecting adsorption-desorption equilibrium in contaminated porous media.

Findings

Presence of multiple species alters adsorption-desorption equilibrium.

Simulations show competitive effects influence contaminant mobility.

Results emphasize the need to include all species for accurate models.

Abstract

The study of dispersion of solid wastes through a porous media is important in order to estimate the ecological impact that, in particular, a radioactive solid waste could produce when it spreads in the soil. There are some models available in literature which can help one simulate the dispersion of contaminants through a porous media, taking into account the physicochemical properties of the waste and its effect over the mobility, the adsorption-desorption equilibrium, and the irreversible adsorption over the walls that constitute the channel where it diffuses. However, the majority of these models do not consider the cooperative behavior given by the presence of other species competing each other for the substrate, nor the consequences that this competition produces in the thermodynamic equilibrium of the system. In this cases, the mesoscopic simulations have shown to be a viable alternative to study these kinds of systems. This work presents the study of the adsorption-desorption process for different components in a contaminated fluid by electrostatic mesoscopic molecular simulation using the dissipative particle dynamics method (DPD). It also shows how the presence of different components modifies the adsorption-desorption equilibrium, and this result suggests the importance of including the presence of all species in order to obtain results closer to reality.