An advection-reaction model of emerging contaminants in ground and surface waterbodies with known topology: a data-based approach

Antoni Ginebreda; Anna Jurado; Estanislao Pujades; Damià Barceló

doi:10.1016/j.mex.2022.101948

An advection-reaction model of emerging contaminants in ground and surface waterbodies with known topology: a data-based approach

MethodsX. 2022 Nov 29:10:101948. doi: 10.1016/j.mex.2022.101948. eCollection 2023.

Authors

Antoni Ginebreda¹, Anna Jurado², Estanislao Pujades², Damià Barceló^{1

3}

Affiliations

¹ Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA), Severo Ochoa Excellence Center of the Spanish Council for Scientific Research (CSIC), Jordi Girona 18-26, 08034 Barcelona, Spain.
² Department of Geosciences, Institute of Environmental Assessment and Water Research (IDAEA), Severo Ochoa Excellence Center of the Spanish Council for Scientific Research (CSIC), Jordi Girona 18-26, 08034 Barcelona, Spain.
³ ICRA-CERCA, Catalan Institute for Water Research, Scientific and Technologic Park of the UdG, Emili Grahit 101, 17003 Girona, Spain.

Abstract

A simple data-based advection-reaction (reactive transport) model applicable to both rivers and aquifers monitoring networks is proposed. It is built on (a) available monitoring data, and (b) graph-theoretical concepts, specifically making use of the Laplacian matrix to capture the network topology and the advection process. The method yields useful information regarding the dynamic spatial behavior of the variables monitored, expressed in terms of quantitative parameters like characteristic length, entropy, first-order decay constants, synchronization between sites, and the external inputs/outputs to the system. The model was tested in an unconfined shallow aquifer located in the lower Besòs River (Spain), in which 37 pharmaceutical compounds were monitored at 7 sites, alongside two campaigns (February and May 2021). Characteristic lengths were, on average, of the same order (24.5 m) as the mean distance between consecutive monitoring sites (33.6 m), thus reflecting an adequate monitoring network design. From an estimated mean advection velocity (0.24 m·h^-1), first-order decay constants were calculated for each compound and campaign, with mean values of 0.025 h^-1 (February) and 0.005 h^-1 (May). Whereas entropy was generally slightly larger values in February than in May (mean values of 1.02 and 0.9 entropy units respectively), synchronization showed the opposite trend (mean values of 62.4% and 68.8% respectively). The input/output profiles were generally site-dependent, regardless of the compound, and campaign considered. • A new advection-reaction modeling approach directly based on experimental data obtained from monitoring campaigns together with the network topology is proposed. • The method yields new quantitative information regarding the dynamic behavior of the variables monitored, useful for both research and management purposes.

Keywords: Data-driven advection-reaction modeling based on chemical monitoring data and network topology; Emerging contaminants modelling; Graph theory; Ground/surface water; Monitoring network; Reactive transport.