AQUA-MER

AQUA-MER models mercury (Hg) speciation by integrating curated thermodynamic constants, density functional theory (DFT), and continuum-scale modeling to predict Hg reactivity, toxicity, and mobility in environmental systems.

Key Features:

• Comprehensive Databases: Curated databases of thermodynamic constants for mercury speciation modeling support prediction of chemical behavior under varied environmental conditions.
• Density Functional Theory (DFT) Integration: DFT calculations generate thermodynamic constants when experimental data are unavailable or unreliable.
• Continuum-Scale Modeling: Continuum-scale modeling is combined with computational chemistry to represent mercury behavior in complex environmental systems.
• Adaptability to Other Elements: Framework and databases are structured to be applicable to speciation modeling of elements beyond mercury.

Scientific Applications:

• Environmental Risk Assessment: Speciation outputs inform predictions of mercury bioavailability and exposure risks to ecosystems and human health.
• Pollutant Mobility Studies: Speciation modeling clarifies mercury binding and transport in soil, water, and air matrices.
• Toxicity Analysis: Identification of mercury species informs assessments of chemical forms with differing toxicities for remediation planning.

Methodology:

Uses density functional theory (DFT) to compute thermodynamic constants when needed, couples computational chemistry results with curated thermodynamic databases, and integrates these inputs into continuum-scale modeling for speciation analysis.