Hydrodynamically-enhanced transfer of dense non-aqueous phase liquids into an aqueous reservoir

Valletti, Nadia; Budroni, Marcello A.; Albanese, Paola; Marchettini, Nadia; Sánchez-Domínguez, Margarita; Lagzi, István; Rossi, Federico

doi:10.1016/j.watres.2023.119608

Cited by 11 publications

(8 citation statements)

References 56 publications

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“…Indeed, similar to the momentum field for which the Darcy law has been amended by further terms for special cases (e.g., Darcy–Forchheimer and Darcy Brinkman for inertia and friction, respectively), it might be possible to include terms in the Darcy scale mass transport equation. Where NAPLs also coexist (including DNAPLs , ), this is particularly challenging, but such occurrences are common and warrant investigation. Here a strategy and roadmap are outlined to clarify and address the challenges of advancing linkages from nano- to macroscales.…”

Section: Discussionmentioning

confidence: 99%

“…The fate and transport of PFAS in subsurface environments and other porous media are controlled by various processes, including adsorption to the solid–water interface, adsorption to the air–water interface (in the unsaturated media), and partitioning to NAPL or adsorption to NAPL–water interfaces in NAPL-contaminated source zones . Mechanisms affecting PFAS dynamics include electrostatic interaction, hydrophobic interaction, hydrogen bonding, and ligand exchange. ,, …”

Section: Challenges In Characterizing Pfas Dynamicsmentioning

confidence: 99%

“…10 Mechanisms affecting PFAS dynamics include electrostatic interaction, hydrophobic interaction, hydrogen bonding, and ligand exchange. 16,26,27 The amphiphilic and oleophobic characteristics of PFAS make it difficult to accurately predict their sorption and transport in porous media based on surface and solution conditions. For example, when attempting to correlate PFAS sorption with the bulk properties of soil/sediment, such as an organic fraction, protein content, anion or cation exchange capacity, and mineral type, the covariation of these properties in the sorbent has been shown to lead to confounding results.…”

Section: Challenges In Characterizing Pfas Dynamicsmentioning

confidence: 99%

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The Dynamics of Per- and Polyfluoroalkyl Substances (PFAS) at Interfaces in Porous Media: A Computational Roadmap from Nanoscale Molecular Dynamics Simulation to Macroscale Modeling

Sookhak Lari,

Davis,

Kumar

et al. 2024

ACS Omega

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Managing and remediating perfluoroalkyl and polyfluoroalkyl substance (PFAS) contaminated sites remains challenging. The major reasons are the complexity of geological media, partly unknown dynamics of the PFAS in different phases and at fluid− fluid and fluid−solid interfaces, and the presence of cocontaminants such as nonaqueous phase liquids (NAPLs). Critical knowledge gaps exist in understanding the behavior and fate of PFAS in vadose and saturated zones and in other porous media such as concrete and asphalt. The complexity of PFAS−surface interactions warrants the use of advanced characterization and computational tools to understand and quantify nanoscale behavior of the molecules. This can then be upscaled to the microscale to develop a constitutive relationship, in particular to distinguish between surface and bulk diffusion. The dominance of surface diffusion compared to bulk diffusion results in the solutocapillary Marangoni effect, which has not been considered while investigating the fate of PFAS. Without a deep understanding of these phenomena, derivation of constitutive relationships is challenging. The current Darcy scale mass-transfer models use constitutive relationships derived from either experiments or field measurements, which makes their applicability potentially limited. Here we review current efforts and propose a roadmap for developing Darcy scale transport equations for PFAS. We find that this needs to be based on systematic upscaling of both experimental and computational studies from nano-to microscales. We highlight recent efforts to undertake molecular dynamics simulations on problems with similar levels of complexity and explore the feasibility of conducting nanoscale simulations on PFAS dynamics at the interface of fluid pairs.

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Section: Discussionmentioning

confidence: 99%

Section: Challenges In Characterizing Pfas Dynamicsmentioning

confidence: 99%

Section: Challenges In Characterizing Pfas Dynamicsmentioning

confidence: 99%

See 1 more Smart Citation

The Dynamics of Per- and Polyfluoroalkyl Substances (PFAS) at Interfaces in Porous Media: A Computational Roadmap from Nanoscale Molecular Dynamics Simulation to Macroscale Modeling

Sookhak Lari,

Davis,

Kumar

et al. 2024

ACS Omega

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“…Groundwater is a precious natural resource for humankind's survival and development, which has played an important role in our life and industry [1][2][3][4][5][6][7]. In recent years, with the rapid development of the societal economy, petrochemical industries, facilities, and related economies (such as gas stations, underground pipelines, and petrochemical corporations) are advancing quickly [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…The migration, distribution, and fate of DNAPLs in the subsurface environment is controlled by various factors including the leakage rate of the contamination source, the physicochemical properties of DNAPLs, the flow velocity of groundwater, the spatial heterogeneity of aquifers, the presence of organic acids and bases, etc. Numerical simulation and laboratory experiments have been used to explore the factors affecting DNAPL behaviors in the aquifer [1][2][3][4]6,7,17,31]. The study on field-scale heterogeneity indicated that the spill release rate has an obvious effect on the infiltration and entrapment of DNAPL [1][2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

The Effects of Spill Pressure on the Migration and Remediation of Dense Non-Aqueous Phase Liquids in Homogeneous and Heterogeneous Aquifers

Cheng,

Lu,

et al. 2023

Sustainability

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The spill pressure of the contaminant source is an important factor affecting the amount, location, form, and behavior of the dense non-aqueous phase liquids (DNAPLs) that plume in a contaminated subsurface environment. In this study, perchloroethylene (PCE) infiltration, distribution and, remediation via a surfactant-enhanced aquifer remediation (SEAR) technique for a PCE spill event are simulated to evaluate the effects of the spill pressure of the contaminant source on the DNAPLs’ behavior in two-dimensional homogeneous and heterogeneous aquifers. Five scenarios with different spill pressures of contamination sources are considered to perform the simulations. The results indicate that the spill pressure of the contaminant source has an obvious influence on the distribution of DNAPLs and the associated efficiency of remediation in homogeneous and heterogeneous aquifers. As the spill pressure increases, more and more contaminants come into the aquifer and the spread range of contamination becomes wider and wider. Simultaneously, the remediation efficiency of contamination also decreases from 93.49% to 65.90% as the spill pressure increases from 33.0 kPa to 41.0 kPa for a heterogeneous aquifer with 200 realizations. The simulation results in both homogeneous and heterogeneous aquifers show the same influence of the spill pressure of the contaminant source on PCE behaviors in the two-dimensional model. This study indicates that the consideration of the spill pressure of the contaminant sources (such as underground petrol tanks, underground oil storage, underground pipeline, and landfill leakage) is essential for the disposal of contaminant leakage in the subsurface environment. Otherwise, it is impossible to accurately predict the migration and distribution of DNAPLs and determine the efficient scheme for the removal of contaminant spills in groundwater systems.

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Exploring Gas Evolution Oscillators: Mechanisms and Applications

Budroni,

Rustici,

Rossi

2024

ChemPhysChem

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We review an iconic class of chemical oscillators driven by phase transition instabilities, namely Gas Evolution Oscillators (GEOs). These systems show oscillatory dynamics in the delivery of gas sustained simple reactions yielding gaseous products in a liquid mixture, due to nucleation and supersaturation phenomena. After presenting the main fea‐ tures and properties of these systems, we deepen the underlying mechanism through a unified picture of the various models that have been proposed to describe this kind of oscillations. We finally discuss a concrete example of how such instabilities can impact chemical processes with applied relevance.

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Hydrodynamically-enhanced transfer of dense non-aqueous phase liquids into an aqueous reservoir

Cited by 11 publications

References 56 publications

The Dynamics of Per- and Polyfluoroalkyl Substances (PFAS) at Interfaces in Porous Media: A Computational Roadmap from Nanoscale Molecular Dynamics Simulation to Macroscale Modeling

The Dynamics of Per- and Polyfluoroalkyl Substances (PFAS) at Interfaces in Porous Media: A Computational Roadmap from Nanoscale Molecular Dynamics Simulation to Macroscale Modeling

The Effects of Spill Pressure on the Migration and Remediation of Dense Non-Aqueous Phase Liquids in Homogeneous and Heterogeneous Aquifers

Exploring Gas Evolution Oscillators: Mechanisms and Applications

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