Welcome to AQUA-MER, a database and toolkit for researchers working on environmental mercury geochemistry.
AQUA-MER is useful for researchers who want to investigate mercury speciation in defined environments i.e., to which chemical elements and groups it will bind and in what proportions, given an input of concentrations of chemicals.
a) Contains a curated database of thermodynamic stability constants of mercury in aqueous solutions.
b) 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).
c) Provides a computational chemistry toolkit for thermodynamics constants calculations and more.
BackgroundTo 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.
Before proceeding, please make sure you have (A) the list of chemicals in your environmental sample, and (B) their concentrations.
Have you got them? Yes? Then LET'S GET STARTED.
Citations of AQUA-MER
1) Peng Lian, Luanjing Guo, Deepa Devarajan, Jerry M. Parks, Scott L. Painter, Scott C. Brooks, and Jeremy C. Smith. The AQUA-MER Databases and Aqueous Speciation Server: A Web Resource for Multiscale Modeling of Mercury Speciation. (2019) Journal of Computational Chemistry. DOI: 10.1002/jcc.26081
2) Peng Lian, Ryne C. Johnston, Jerry M. Parks, Jeremy C. Smith. Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution. (2018) The Journal of Physical Chemistry A. 122 (17), pp 4366–4374. DOI: 10.1021/acs.jpca.8b01751
3) Deepa Devarajan, Peng Lian, Scoot C. Brooks, Jerry M. Parks, Jeremy C. Smith. Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes. (2018) ACS Earth and Space Chemistry. DOI: 10.1021/acsearthspacechem.8b00102