Draft2:Mercury Aqueous Speciation Database

Mercury Aqueous Speciation Database (AQUA-MER) contains a curated database of thermodynamic stability constants of mercury in aqueous solutions. In addition, it calculates speciation profiles as a function of pH given input concentrations of chemicals, using the well-known program, PHREEQC, from the U.S. Geological Survey (USGS), and it provides a computational chemistry toolkit for thermodynamics constants calculations.

The program is with Oak Ridge National Laboratory

Official Site - aquamer.ornl.gov

Background

To calculate speciation profiles, it is necessary to know the stability constants (i.e., log K) of mercury with the chemicals present. AQUA-MER includes speciation constants compiled from three sources:

   (a) Experimental measurements from the scientific literature, when available.

   (b) Previously calculated values, using a validated quantum chemical method.

   (c) For cases in which neither (a) nor (b) exists, AQUA-MER provides a toolkit that researchers can use to calculate the values themselves.

Stakeholders

AQUA-MER is run and devised by the Center for Molecular Biophysics (CMB) of the University of Tennessee/Oak Ridge National Laboratory (UT/ORNL).

It is supported by an award from the Subsurface Biogeochemical Research (SBR) Program of the Biological and Environmental Research arm of the Office of Science.

Contact

Dr. Peng Lian at lianp@ornl.gov

External links

• Official website

References

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