Subsurface Flow and Transport

Remediation strategies have been developed for a variety of contaminants by integrating theory, experiment and numerical simulation prior to field-scale studies. Researchers can conduct experiments at various scales, and compare experimental and numerical results to address the nation's most challenging problems in the subsurface related to contaminant transport, carbon cycling, enhanced oil recovery and carbon dioxide sequestration. See a complete list of Subsurface Flow and Transport instruments.

Resources and Techniques

  • Users have access to all the tools—flow cells, simulation programs and analytical instruments from chromatographs to spectrometers—necessary for designing and conducting a subsurface flow and transport experiments.
  • Designing experiments—Simulators such as STOMP (Subsurface Transport Over Multiple Phases) are used to define the boundary and initial conditions of the experiment.
  • Conducting experiments—Micro- to intermediate-flow cells are used with analytical tools to generate data about how contaminants move through the soil.
  • A full suite of analytical tools are available to generate data about samples.

Description

Capability Details

  • Intermediate-scale columns and flow cells
  • Pore-scale microfluidic and imaging capabilities
  • High-pressure/temperature cells for research at reservoir conditions
  • Dual energy gamma radiation system
  • Integrated hydraulic properties apparatus
  • Relative permeability apparatus
  • Analytical tools including ion, liquid and gas chromatographs, inductively coupled plasma-mass spectrometry and carbon analysis tools

Instruments

The carbon analyzer is used to analyze total carbon (TC), inorganic carbon (IC), total organic carbon (TOC), purgeable organic carbon (POC), and non...
Custodian(s): Tom Wietsma
The Agilent 4500 Series inductively coupled plasma mass spectrometer (ICP-MS) is available for all research areas requiring analysis of trace metals...
Custodian(s): Tom Wietsma
This instrument is housed in EMSL.  More details about this instrument will be available soon.
Custodian(s): Tom Wietsma, Mart Oostrom
This ion chromatography capability comprises two Dionex DX-500 modular chromatography systems that can be configured to conduct fully automated...
Custodian(s): Tom Wietsma
The Agilent 1100 Series liquid chromatography system is used for all research areas that require quantitative determination of nonvolatile and...
Custodian(s): Tom Wietsma

Publications

Magnesium alloys have become popular alternatives to aluminums and steels for the purpose of vehicle light-weighting. However, Mg alloys are...
A method termed vapor-phase tomography has recently been proposed to characterize the distribution of volatile organic contaminant mass in vadose-...
As a candidate material for fusion reactor applications, silicon carbide (SiC) undergoes transmutation reactions under high-energy neutron...
A lattice Boltzmann color-fluid model, which was recently proposed by Liu et al. [H. Liu, A.J. Valocchi, and Q. Kang. Three-dimensional lattice...
Magnetite (Fe3O4) and core-shell iron/iron-oxide (Fe/Fe3O4) nanomaterials prepared by a cluster deposition system were irradiated with 5.5 MeV Si2+...

Science Highlights

Posted: July 11, 2014
The Science The physical and chemical processes that occur at the scale of individual soil particles dictate the way fluids flow underground over...
Posted: April 21, 2014
A multidisciplinary team of scientists at Pacific Northwest National Laboratory using EMSL resources developed a new approach to simulate water...
Posted: March 19, 2013
One of the most noteworthy concerns for the U.S. Department of Energy is controlling atmospheric carbon dioxide to mitigate its effects on global...
Posted: June 13, 2012
Using EMSL capabilities,  scientists at Pacific Northwest National Laboratory determined the wettability—the preference of a rock or other surface...

Remediation strategies have been developed for a variety of contaminants by integrating theory, experiment and numerical simulation prior to field-scale studies. Researchers can conduct experiments at various scales, and compare experimental and numerical results to address the nation's most challenging problems in the subsurface related to contaminant transport, carbon cycling, enhanced oil recovery and carbon dioxide sequestration. See a complete list of Subsurface Flow and Transport instruments.

Resources and Techniques

  • Users have access to all the tools—flow cells, simulation programs and analytical instruments from chromatographs to spectrometers—necessary for designing and conducting a subsurface flow and transport experiments.
  • Designing experiments—Simulators such as STOMP (Subsurface Transport Over Multiple Phases) are used to define the boundary and initial conditions of the experiment.
  • Conducting experiments—Micro- to intermediate-flow cells are used with analytical tools to generate data about how contaminants move through the soil.
  • A full suite of analytical tools are available to generate data about samples.

Measuring Spatial Variability of Vapor Flux to Characterize Vadose-zone VOC Sources: Flow-cell Experiments.

Abstract: 

A method termed vapor-phase tomography has recently been proposed to characterize the distribution of volatile organic contaminant mass in vadose-zone source areas, and to measure associated three-dimensional distributions of local contaminant mass discharge. The method is based on measuring the spatial variability of vapor flux, and thus inherent to its effectiveness is the premise that the magnitudes and temporal variability of vapor concentrations measured at different monitoring points within the interrogated area will be a function of the geospatial positions of the points relative to the source location. A series of flow-cell experiments was conducted to evaluate this premise. A well-defined source zone was created by injection and extraction of a non-reactive gas (SF6). Spatial and temporal concentration distributions obtained from the tests were compared to simulations produced with a mathematical model describing advective and diffusive transport. Tests were conducted to characterize both areal and vertical components of the application. Decreases in concentration over time were observed for monitoring points located on the opposite side of the source zone from the local–extraction point, whereas increases were observed for monitoring points located between the local–extraction point and the source zone. The results illustrate that comparison of temporal concentration profiles obtained at various monitoring points gives a general indication of the source location with respect to the extraction and monitoring points.

Citation: 
Mainhagu J, C Morrison, MJ Truex, M Oostrom, and M Brusseau.2014."Measuring Spatial Variability of Vapor Flux to Characterize Vadose-zone VOC Sources: Flow-cell Experiments."Journal of Contaminant Hydrology 167:32-43. doi:10.1016/j.jconhyd.2014.07.007
Authors: 
J Mainhagu
C Morrison
MJ Truex
M Oostrom
M Brusseau
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Publication year: 
2014

Microstructure Based Modeling of β Phase Influence on Mechanical Response of Cast AM Series Mg Alloys.

Abstract: 

Magnesium alloys have become popular alternatives to aluminums and steels for the purpose of vehicle light-weighting. However, Mg alloys are hindered from wider application due to limited ductility as well as poor creep and corrosion performance. Understanding the impact of microstructural features on bulk response is key to improving Mg alloys for more widespread use and for moving towards truly predicting modeling capabilities. This study focuses on modeling the intrinsic features, particularly volume fraction and morphology of beta phase present, of cast Mg alloy microstructure and quantifying their impact on bulk performance. Computational results are compared to experimental measurements of cast plates of Mg alloy with varying aluminum content.

Citation: 
Barker EI, KS Choi, X Sun, E Deda, J Allison, M Li, J Forsmark, J Zindel, and L Godlewski.2014."Microstructure Based Modeling of ? Phase Influence on Mechanical Response of Cast AM Series Mg Alloys."Computational Materials Science 92:353-3612. doi:10.1016/j.commatsci.2014.03.010
Authors: 
EI Barker
KS Choi
X Sun
E Deda
J Allison
M Li
J Forsmark
J Zindel
L Godlewski
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2014

Magnesium behavior and structural defects in Mg+ ion implanted silicon carbide.

Abstract: 

As a candidate material for fusion reactor applications, silicon carbide (SiC) undergoes transmutation reactions under high-energy neutron irradiation with magnesium as the major metallic transmutant; the others include aluminum, beryllium and phosphorus in addition to helium and hydrogen gaseous species. The impact of these transmutants on SiC structural stability is currently unknown. This study uses ion implantation to introduce Mg into SiC. Multiaxial ion-channeling analysis of the as-produced damage state suggests that there are preferred Si <100> interstitial splits. The microstructure of the annealed sample was examined using high-resolution scanning transmission electron microscopy. The results show a high concentration of likely non-faulted tetrahedral voids and possible stacking fault tetrahedra near the damage peak. In addition to lattice distortion, dislocations and intrinsic and extrinsic stacking faults are also observed. Magnesium in 3C-SiC prefers to substitute for Si and it forms precipitates of cubic Mg2Si and tetragonal MgC2. The diffusion coefficient of Mg in 3C-SiC single crystal at 1573 K has been determined to be 3.8±0.4×10e-19 m2/sec.

Citation: 
Jiang W, HJ Jung, L Kovarik, Z Wang, TJ Roosendaal, Z Zhu, DJ Edwards, SY Hu, CH Henager, Jr, RJ Kurtz, and Y Wang.2015."Magnesium behavior and structural defects in Mg+ ion implanted silicon carbide."Journal of Nuclear Materials 458:146-155. doi:10.1016/j.jnucmat.2014.12.071
Authors: 
W Jiang
HJ Jung
L Kovarik
Z Wang
TJ Roosendaal
Z Zhu
DJ Edwards
SY Hu
CH Henager
Jr
RJ Kurtz
Y Wang
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2015

Exchange bias in polycrystalline magnetite films made by ion-beam assisted deposition.

Abstract: 

Iron oxide films were deposited onto Si substrates using ion-beam-assisted deposition. The films were ~300 nm thick polycrystalline magnetite with an average crystallite size of ~6 nm. Additionally, incorporation of significant fractions of argon in the films from ion bombardment is evident from chemical analysis, and Fe/O ratios are lower than expected from pure magnetite. However, Raman spectroscopy and x-ray diffraction both indicate that the films are single-phase magnetite. Since no direct evidence of a second phase could be found, exchange bias likely arises due to defects at grain boundaries, possibly amorphous, creating frustrated spins. Since these samples have such small grains, a large fraction of the material consists of grain boundaries, where spins are highly disordered and reverse independently with external field. The high energy deposition process results in an oxygen-rich, argon-containing magnetite film with low temperature exchange bias due to defects at the high concentration of grain boundaries.

Citation: 
Kaur M, W Jiang, Y Qiang, E Burks, K Liu, F Namavar, and JS Mccloy.2014."Exchange bias in polycrystalline magnetite films made by ion-beam assisted deposition."Journal of Applied Physics 116(17):173902:1-6. doi:10.1063/1.4900747
Authors: 
M Kaur
W Jiang
Y Qiang
E Burks
K Liu
F Namavar
JS Mccloy
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2014

Magnetization measurements and XMCD studies on ion irradiated iron oxide and core-shell iron/iron-oxide nanomaterials.

Abstract: 

Magnetite (Fe3O4) and core-shell iron/iron-oxide (Fe/Fe3O4) nanomaterials prepared by a cluster deposition system were irradiated with 5.5 MeV Si2+ ions and the structures determined by x-ray diffraction as consisting of 100% magnetite and 36/64 wt% Fe/FeO, respectively. However, x-ray magnetic circular dichroism (XMCD) indicates similar surfaces in the two samples, slightly oxidized and so having more Fe3+ than the expected magnetite structure, with XMCD intensity much lower for the irradiated core-shell samples indicating weaker magnetism. X-ray absorption spectroscopy (XAS) data lack the signature for FeO, but the irradiated core-shell system consists of Fe-cores with ~13 nm of separating oxide crystallite, so it is likely that FeO exists deeper than the probe depth of the XAS (~5 nm). Exchange bias (Hex) for both samples becomes increasingly negative as temperature is lowered, but the irradiated Fe3O4 sample shows greater sensitivity of cooling field on Hex. Loop asymmetries and Hex sensitivities of the irradiated Fe3O4 sample are due to interfaces and interactions between grains which were not present in samples before irradiation as well as surface oxidation. Asymmetries in the hysteresis curves of the irradiated core/shell sample are related to the reversal mechanism of the antiferromagnetic FeO and possibly some near surface oxidation.

Citation: 
Kaur M, Y Qiang, W Jiang, C Pearce, and JS McCloy.2014."Magnetization measurements and XMCD studies on ion irradiated iron oxide and core-shell iron/iron-oxide nanomaterials."IEEE Transactions on Magnetics 50(11):Article No. 4800305. doi:10.1109/TMAG.2014.2332347
Authors: 
M Kaur
Y Qiang
W Jiang
C Pearce
JS McCloy
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2014

Pore-scale simulation of liquid CO2 displacement of water using a two-phase lattice Boltzmann model.

Abstract: 

A lattice Boltzmann color-fluid model, which was recently proposed by Liu et al. [H. Liu, A.J. Valocchi, and Q. Kang. Three-dimensional lattice Boltzmann model for immiscible two-phase flow simulations. Phys. Rev. E, 85:046309, 2012.] based on a concept of continuum surface force, is improved to simulate immiscible two-phase flows in porous media. The new improvements allow the model to account for different kinematic viscosities of both fluids and to model fluid-solid interactions. The capability and accuracy of this model is first validated by two benchmark tests: a layered two-phase flow with a viscosity ratio, and a dynamic capillary intrusion. This model is then used to simulate liquid CO2 (LCO2) displacing water in a dual-permeability pore network. The extent and behavior of LCO2 preferential flow (i.e., fingering) is found to depend on the capillary number (Ca), and three different displacement patterns observed in previous micromodel experiments are reproduced. The predicted variation of LCO2 saturation with Ca, as well as variation of specific interfacial length with LCO2 saturation, are both in good agreement with the experimental observations. To understand the effect of heterogeneity on pore-scale displacement, we also simulate LCO2 displacing water in a randomly heterogeneous pore network, which has the same size and porosity as the dual-permeability pore network. In comparison to the dual-permeability case, the transition from capillary fingering to viscous fingering occurs at a higher Ca, and LCO2 saturation is higher at low Ca but lower at high Ca. In either pore network, the LCO2-water specific interfacial length is found to obey a power-law dependence on LCO2 saturation.

Citation: 
Liu H, AJ Valocchi, CJ Werth, O Kang, and M Oostrom.2014."Pore-scale simulation of liquid CO2 displacement of water using a two-phase lattice Boltzmann model."Advances in Water Resources 73:144-158. doi:10.1016/j.advwatres.2014.07.010
Authors: 
H Liu
AJ Valocchi
CJ Werth
O Kang
M Oostrom
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2014

Assessment of Controlling Processes for Field-Scale Uranium Reactive Transport under Highly Transient Flow Conditions.

Abstract: 

This paper presents the results of a comprehensive model-based analysis of a uranium tracer test conducted at the U.S Department of Energy Hanford 300 Area (300A) IFRC site. A three-dimensional multi-component reactive transport model was employed to assess the key factors and processes that control the field-scale uranium reactive transport. Taking into consideration of relevant physical and chemical processes, the selected conceptual/numerical model replicates the spatial and temporal variations of the observed U(VI) concentrations reasonably well in spite of the highly complex field conditions. A sensitivity analysis was performed to interrogate the relative importance of various processes and factors for reactive transport of U(VI) at the field-scale. The results indicate that multi-rate U(VI) sorption/desorption, U(VI) surface complexation reactions, and initial U(VI) concentrations were the most important processes and factors controlling U(VI) migration. On the other hand, cation exchange reactions, the choice of the surface complexation model, and dual-domain mass transfer processes, which were previously identified to be important in laboratory experiments, played less important roles under the field-scale experimental condition at the 300A site. However, the model simulations also revealed that the groundwater chemistry was relatively stable during the uranium tracer experiment and therefore presumably not dynamic enough to appropriately assess the effects of ion exchange reaction and the choice of surface complexation models on U(VI) sorption and desorption. Furthermore, it also showed that the field experimental duration (16 days) was not sufficiently long to precisely assess the role of a majority of the sorption sites that were accessed by slow kinetic processes within the dual domain model. The sensitivity analysis revealed the crucial role of the intraborehole flow that occurred within the long-screened monitoring wells and thus significantly affected both field-scale measurements and simulated U(VI) concentrations as a combined effect of aquifer heterogeneity and highly dynamic flow conditions. Overall, this study, which provides one of the few detailed and highly data-constrained uranium transport simulations, highlights the difference in controlling processes between laboratory and field scale that prevent a simple direct upscaling of laboratory-scale models.

Citation: 
Ma R, C Zheng, C Liu, J Greskowiak, H Prommer, and JM Zachara.2014."Assessment of Controlling Processes for Field-Scale Uranium Reactive Transport under Highly Transient Flow Conditions."Water Resources Research 50(2):1006-1024. doi:10.1002/2013WR013835
Authors: 
Ma R
C Zheng
C Liu
J Greskowiak
H Prommer
JM Zachara
Instruments: 
Volume: 
50
Issue: 
2
Pages: 
1006-1024
Publication year: 
2014

Determination of water saturation using gas phase partitioning tracers and time-lapse electrical conductivity measurements.

Abstract: 

Water saturation is an important indicator of contaminant distribution and plays a governing role in contaminant transport within the vadose zone. Understanding the water saturation distribution is critical for both remediation and contaminant flux monitoring in unsaturated environments. In this work we propose and demonstrate a method of remotely determining water saturation levels using gas phase partitioning tracers and time-lapse bulk electrical conductivity measurements. The theoretical development includes the partitioning chemistry for the tracers we demonstrate (ammonia and carbon dioxide), as well as a review of the petrophysical relationship governing how these tracers influence bulk conductivity. We also investigate methods of utilizing secondary information provided by electrical conductivity breakthrough magnitudes induced by the tracers. We test the method on clean, well characterized, intermediate-scale sand columns under controlled conditions. Results demonstrate the capability to predict partitioning coefficients and accurately monitor gas breakthrough curves along the length of the column according to the corresponding electrical conductivity response, leading to accurate water saturation estimates. This work is motivated by the need to develop effective characterization and monitoring techniques for contaminated deep vadose zone environments, and provides a proof-of-concept toward uniquely characterizing and monitoring water saturation levels at the field scale and in three-dimensions using electrical resistivity tomography.

Citation: 
Johnson TC, M Oostrom, MJ Truex, JN Thomle, and TW Wietsma.2013."Determination of water saturation using gas phase partitioning tracers and time-lapse electrical conductivity measurements."Vadose Zone Journal 12(2):, doi:10.2136/vzj2012.0142
Authors: 
TC Johnson
M Oostrom
MJ Truex
JN Thomle
TW Wietsma
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2013

Development of a Proteoliposome Model to Probe Transmembrane Electron-Transfer Reactions.

Abstract: 

The mineral respiring bacterium Shewanella oneidensis uses a protein complex, MtrCAB, composed of two decaheme cytochromes brought together inside a transmembrane porin to transport electrons across the outer membrane to a variety of mineral-based electron acceptors. A proteoliposome system has been developed that contains methyl viologen (MV) as an internalised electron acceptor and valinomycin (V) as a membrane associated cation exchanger. These proteoliposomes can be used as a model system to investigate MtrCAB function.

Citation: 
White GF, Z Shi, L Shi, A Dohnalkova, JK Fredrickson, JM Zachara, JN Butt, DJ Richardson, and T Clarke.2012."Development of a Proteoliposome Model to Probe Transmembrane Electron-Transfer Reactions."Biochemical Society: Transactions 40(6):1257-1260. doi:10.1042/BST20120116
Authors: 
GF White
Z Shi
L Shi
A Dohnalkova
JK Fredrickson
JM Zachara
JN Butt
DJ Richardson
T Clarke
Volume: 
40
Issue: 
6
Pages: 
1257-1260
Publication year: 
2012

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