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PROTOTYPE ADVANCED COMPUTATIONAL SYSTEM FOR CHEMICAL FATE PARAMETERS FOR POLLUTANT FATE MODELS. SPARC.
Citation:
Impact/Purpose:
Elucidate and model the underlying processes (physical, chemical, enzymatic, biological, and geochemical) that describe the species-specific transformation and transport of organic contaminants and nutrients in environmental and biological systems. Develop and integrate chemical behavior parameterization models (e.g., SPARC), chemical-process models, and ecosystem-characterization models into reactive-transport models.
Description:
SPARC (SPARC Performs Automated Reasoning in Chemistry) is a computer modeling system that calculates a large number of physical and chemical properties for chemical pollutants from their molecular structure and from basic information about the environment such as media, temperature, pressure, and pH. SPARC research involves an integrated effort by scientists and modelers to explain and model the physical, chemical, and biological processes that describe what happens to organic pollutants, nutrients, and other stressors in environmental systems. These models, along with estimation algorithms for reactivity constants, are incorporated into SPARC. Models developed through SPARC can used in exposure and risk assessment.