PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes

Lichtner, Peter C.; Hammond, Glenn Edward; Lu, Chuan; Karra, Satish; Bisht, G.; Andre, Ben; Mills, Richard; Kumar, J.

doi:10.2172/1168703

Cited by 184 publications

(211 citation statements)

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“…Its functionality is scientifically consistent with descriptions in Oleson et al (2013) with source codes refactored for a modular code design. Additional minor code modifications were added by the authors to support coupling with PFLOTRAN (Lichtner et al, 2015). The Supplement related to this article is available online at https://doi.org/10.5194/gmd-10-4539-2017-supplement.…”

Section: Discussion and Future Workmentioning

confidence: 99%

“…First, we aim to document the development of a coupled land surface and subsurface model as a first step toward a new integrated model, featuring the twoway coupling between two highly scalable and state-of-theart open-source codes: CLM4.5 (Oleson et al, 2013) and a reactive transport model PFLOTRAN (Lichtner et al, 2015). The coupled model mechanistically represents the two-way exchange of water and solute mass between aquifers and river, as well as land-atmosphere exchange of water and energy.…”

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confidence: 99%

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Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

et al. 2017

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Abstract. A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater-river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater-river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater-river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.

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Section: Discussion and Future Workmentioning

confidence: 99%

mentioning

confidence: 99%

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

et al. 2017

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“…To accomplish our goal, we turned to PFLOTRAN (Lichtner et al, 2017a, b), which is open source and has a modular structure featuring a "reaction sandbox" interface (Hammond, 2015) that allows derivative versions with custom reaction behavior to be developed and compiled. We developed CHROTRAN based on the existing PFLOTRAN code, taking advantage of the reaction sandbox interface to implement complex model features not included in its basic microbial packages while leveraging other aspects of PFLO-TRAN, such as its high-performance computing capabilities.…”

Section: Indirect Monod Kineticsmentioning

confidence: 99%

“…This includes the ability to consider unsaturated and otherwise multiphase flow conditions, which are beyond the scope of the present discussion. Please see the PFLOTRAN user manual (Lichtner et al, 2017a) for details on its complete capabilities. Two transport processes are considerednamely, advection with Darcy flow and Fickian dispersion.…”

Section: Model Descriptionmentioning

confidence: 99%

“…The PFLOTRAN software from which CHROTRAN derives its numerical flow and reactive transport solvers has gone through extensive quality assurance testing (Hammond et al, 2014;Hammond and Frederick, 2016;Hammond, 2017), has been benchmarked against other reactive transport solvers (Lichtner et al, 2017a), and is used inside and outside the US Department of Energy for mission-critical analytical work (e.g., Hammond et al, 2012;Navarre-Sitchler et al, 2013;Karra et al, 2014;Zachara et al, 2016). The new bio-reactive transport model that is constitutive of CHRO-TRAN is not available in any other software, so direct benchmarking is not possible.…”

Section: Chrotran Validation and Remediation Case Studiesmentioning

confidence: 99%

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CHROTRAN 1.0: A mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers

et al. 2017

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Abstract. 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 multi-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, as well as 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.

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Effect of advective flow in fractures and matrix diffusion on natural gas production

Karra

Makedonska

Viswanathan

et al. 2015

Water Resources Research

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Although hydraulic fracturing has been used for natural gas production for the past couple of decades, there are significant uncertainties about the underlying mechanisms behind the production curves that are seen in the field. A discrete fracture network‐based reservoir‐scale work flow is used to identify the relative effect of flow of gas in fractures and matrix diffusion on the production curve. With realistic three‐dimensional representations of fracture network geometry and aperture variability, simulated production decline curves qualitatively resemble observed production decline curves. The high initial peak of the production curve is controlled by advective fracture flow of free gas within the network and is sensitive to the fracture aperture variability. Matrix diffusion does not significantly affect the production decline curve in the first few years, but contributes to production after approximately 10 years. These results suggest that the initial flushing of gas‐filled background fractures combined with highly heterogeneous flow paths to the production well are sufficient to explain observed initial production decline. These results also suggest that matrix diffusion may support reduced production over longer time frames.

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PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes

Abstract: Breakthrough curves for Ca 2+ , Mg 2+ and Na + compared with experimental results from Voegelin et al.

Cited by 184 publications

References 11 publications

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

CHROTRAN 1.0: A mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers

Effect of advective flow in fractures and matrix diffusion on natural gas production

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