The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation |
| |
Authors: | Peng Lian Luanjing Guo Deepa Devarajan Jerry M Parks Scott L Painter Scott C Brooks Jeremy C Smith |
| |
Institution: | 1. UT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee, 37831;2. Environmental Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831 |
| |
Abstract: | To assess the chemical reactivity, toxicity, and mobility of pollutants in the environment, knowledge of their species distributions is critical. Because their direct measurement is often infeasible, speciation modeling is widely adopted. Mercury (Hg) is a representative pollutant for which study of its speciation benefits from modeling. However, Hg speciation modeling is often hindered by a lack of reliable thermodynamic constants. Although computational chemistry (e.g., density functional theory DFT]) can generate these constants, methods for directly coupling DFT and speciation modeling are not available. Here, we combine computational chemistry and continuum-scale modeling with curated online databases to ameliorate the problem of unreliable inputs to Hg speciation modeling. Our AQUA-MER databases and web server ( https://aquamer.ornl.gov ) provides direct speciation results by combining web-based interfaces to a speciation calculator, databases of thermodynamic constants, and a computational chemistry toolkit to estimate missing constants. Although Hg is presented as a concrete use case, AQUA-MER can also be readily applied to other elements. © 2019 Wiley Periodicals, Inc. |
| |
Keywords: | aqueous speciation modeling online computational chemistry toolkit multiscale modeling thermodynamic constants mercury speciation |
|
|