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
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
Related
External links
References
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