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Title: CHROTRAN: a mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers

Groundwater contamination by heavy metals is a critical environmental problem for which in situ remediation is frequently the only viable treatment option. For such interventions, a three-dimensional reactive transport model of relevant biogeochemical processes is invaluable. To this end, we developed a model, CHROTRAN, for in situ treatment, which includes full dynamics for five species: a heavy metal to be remediated, an electron donor, biomass, a nontoxic conservative bio-inhibitor, and a biocide. Direct abiotic reduction by donor-metal interaction as well as donor-driven biomass growth and bio-reduction are modeled, along with crucial processes such as donor sorption, bio-fouling and biomass death. Our software implementation handles heterogeneous flow fields, arbitrarily many chemical species and amendment injection points, and features full coupling between flow and reactive transport. We describe installation and usage and present two example simulations demonstrating its unique capabilities. One simulation suggests an unorthodox approach to remediation of Cr(VI) contamination.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-16-29041
Journal ID: ISSN 1991-962X
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Geoscientific Model Development Discussions (Online)
Additional Journal Information:
Journal Name: Geoscientific Model Development Discussions (Online); Journal Volume: 10; Journal Issue: 12; Journal ID: ISSN 1991-962X
Publisher:
European Geosciences Union
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; 97 MATHEMATICS AND COMPUTING; Earth Sciences
OSTI Identifier:
1374320