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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning

We present a variant of the approximate second order coupled-cluster method (CC2) with a two-parameter size-consistent Brillouin–Wigner (BW-s) partitioning instead of a Møller–Plesset (MP) partitioning for the unperturbed Hamiltonian, which we refer to as BWs-CC2. The computational complexity of this model scales identically to CC2 with molecular size. Conventional CC2 and its regularized BWs-CC2 variants, as well as conventional MP2 and two of its regularized BW-s2 variants, were assessed on a 535 element database spanning thermochemistry, non-covalent interactions, barrier heights, and isomerization energies. To ensure a well-defined model chemistry, the assessment was performed using internally stable spin-polarized Hartree–Fock (HF) orbitals in the finite aug-cc-pVQZ basis without counterpoise corrections. As a result of using stable orbitals, contrary to conventional wisdom, we find that CC2 substantially outperforms MP2 on molecules with significantly spin contaminated reference orbitals without a significant increase in error on systems with a spin-pure reference, showing the value of its single substitutions. While no single choice of regularization parameters can be optimal for all datasets, we find that BWs-CC2 generally outperforms both CC2 and BW-s2 with a single judicious parameter choice. Additional tests on dipole moments and bond lengths of diatomics provide further support for the utility of this choice. Furthermore, the main outliers and poorest performing cases are associated with large amounts of spin-contamination in the HF reference, which is indicative of systems with either strong correlation or extensive artificial symmetry breaking. Overall, these findings argue that the perception of the quality of the CC2 ground state should be reevaluated and that it can be further improved upon by the soundly based BWs-CC2 variant with the recommended parameter choice.

Correlation energy↗
DOE OSTI2020

A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation

The central importance of large-scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world’s largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing massive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions that will be explored in future work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A decade of curtailment studies demonstrates a consistent and effective strategy to reduce bat fatalities at wind turbines in North America

Abstract There is a rapid, global push for wind energy installation. However, large numbers of bats are killed by turbines each year, raising concerns about the impacts of wind energy expansion on bat populations. Preventing turbine blades from spinning at low wind speeds, referred to as curtailment, is a method to reduce bat fatalities, but drawing consistent inference across studies has been challenging. We compiled publicly available studies that evaluated curtailment at six wind energy facilities in North America across 10 years. We used meta‐regression of 29 implemented treatments to determine fatality reduction efficacy as well as sources of variation influencing efficacy. We also estimated species‐specific fatality reduction for three species that comprise most fatalities in North America: hoary bat ( Lasiurus cinereus ), eastern red bat ( Lasiurus borealis ) and silver‐haired bat ( Lasionycteris noctivagans ). We found that curtailment reduced total bat fatalities by 33% with every 1.0 ms −1 increase in curtailment wind speed. Estimates of the efficacy for the three target species were similar (hoary bats: 28% per ms −1 , 95% CI: 0.4%–48%, eastern red bats: 32% per ms −1 , 95% CI: 13%–47% and silver‐haired bats: 32% per ms −1 , 95% CI: 3%–53%). Across multiple facilities and years, a 5.0 ms −1 cut‐in speed was estimated to reduce total bat fatalities by an average of 62% (95% CI: 54%–69%). Mortality reductions at individual facilities in any given year were estimated to fall between 33%–79% (95% prediction interval). Inter‐annual differences rather than inter‐site or turbine characteristics accounted for most of the variation in efficacy rates. Species‐specific average mortality reduction at 5.0 ms −1 curtailment wind speed was 48% (95% CI: 24%–64%) for hoary bats, 61% (95% CI: 42%–74%) for eastern red bats and 52% (95% CI: 30%–66%) for silver‐haired bats. Practical implication . curtailment reduced bat mortality at wind turbines in this North American study. Efficacy increased proportionally as curtailment speed is raised, and patterns and rates of efficacy were similar across species. This indicates that curtailment is an effective strategy to reduce bat fatalities at wind energy facilities, but exploration of further refinements could both minimize bat mortality and maximize energy production.

17 WIND ENERGY↗
DOE OSTI2024

High‐Energy LiNiO 2 Li Metal Batteries Enabled by Hybrid Electrolyte Consisting of Ionic Liquid and Weakly Solvating Fluorinated Ether

Abstract In pursuit of the highest possible energy density, researchers shift their focus to the ultimate anode material, lithium metal (Li 0 ), and high‐capacity cathode materials with high nickel content (Ni > 80%). The combination of these aggressive electrodes presents unprecedented challenges to the electrolyte. Here, we report a hybrid electrolyte consisting of a highly fluorinated ionic liquid and a weakly solvating fluorinated ether, whose hybridization structure enables the reversible operation of a battery chemistry based on Li 0 and LiNiO 2 (Ni = 100%), delivering nearly theoretical capacity of the latter (up to 249 mAh g −1 ) for >300 cycles with retention of 78.6% and in absence of unwanted morphological changes in both electrodes. Extensive characterization assisted by molecular dynamic simulation and density functional theory calculations reveals the function of the fluorinated ether to be far more profound than simple dilution and viscosity reduction. Instead, it induces drastic changes in Li + ‐solvation environment, the consequence of which engenders simultaneous stabilization of electrode/electrolyte and interfacing via formation of respective interfacial chemistries. This study further unlocks fundamental knowledge underneath the prevailing “diluent strategy” that is extensively applied by the electrolyte researchers and opens more design space for the next‐generation electrolytes and interphases for these coveted battery chemistries.

25 ENERGY STORAGE↗
DOE OSTI2020

Efficient, Thermally Stable, and Mechanically Robust All-Polymer Solar Cells Consisting of the Same Benzodithiophene Unit-Based Polymer Acceptor and Donor with High Molecular Compatibility

All-polymer solar cells (all-PSCs) are a highly attractive class of photovoltaics for wearable and portable electronics due to their excellent morphological and mechanical stabilities. Recently, new types of polymer acceptors (P A s) consisting of non-fullerene small molecule acceptors (NFSMAs) with strong light absorption have been proposed to enhance the power conversion efficiency (PCE) of all-PSCs. However, polymerization of NFSMAs often reduces entropy of mixing in PSC blends and prevents the formation of intermixed blend domains required for efficient charge generation and morphological stability. One approach to increase compatibility in these systems is to design P A s that contain the same building blocks as their polymer donor (P D ) counterparts. Here, a series of NFSMA-based P A s [P(BDT2BOY5-X), (X = H, F, Cl)] are reported, by copolymerizing NFSMA (Y5-2BO) with benzodithiophene (BDT), a common donating unit in high-performance P D s such as PBDB-T. All-PSC blends composed of PBDB-T PD and P(BDT2BOY5-X) P A show enhanced molecular compatibility, resulting in excellent morphological and electronic properties. Specifically, PBDB-T:P(BDT2BOY5-Cl) all-PSC has a PCE of 11.12%, which is significantly higher than previous PBDB-T:Y5-2BO (7.02%) and PBDB-T:P(NDI2OD-T2) (6.00%) PSCs. Additionally, the increased compatibility of these all-PSCs greatly improves their thermal stability and mechanical robustness. For example, the crack onset strain (COS) and toughness of the PBDB-T:P(BDT2BOY5-Cl) blend are 15.9% and 3.24 MJ m -3 , respectively, in comparison to the PBDB-T:Y5-2BO blends at 2.21% and 0.32 MJ m -3 .

14 SOLAR ENERGY↗
DOE OSTI2024

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as “Jacob's ladder.” This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBEα framework with mathematical equation being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Self‐consistent transport simulation of boron dust particle injection in the peripheral plasma in Large Helical Device

Abstract The trajectories and the ablation positions of boron dust particles dropped from an impurity powder dropper in the peripheral plasma in the Large Helical Device (LHD) were calculated using a three‐dimensional edge plasma simulation code (EMC3‐EIRENE) and a dust transport simulation code (DUSTT). The simulation shows that the trajectory of the boron dust particles is deflected at the upper divertor leg due to the effect of the hydrogen plasma flow, and the ablation positions of the dust particles in an ergodic layer change toward the outboard side of the torus for higher plasma densities. The effect of the boron ion flow in the divertor leg on the deflection is investigated by coupling the two codes self‐consistently. The simulation predicts that the boron ions in the divertor leg, which are produced by sputtering on the divertor plates, which do not affect the change in the ablation positions. It also shows that the ablation positions move toward the inboard side and approach the Last Closed Flux Surface (LCFS) in case of increased boron dust drop rates, which is caused by the lowered plasma flow in the upper divertor leg due to the lowered electron temperature by radiation cooling by the dropped dust particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization

Maximum overlap methods are effective tools for optimizing challenging ground- and excited-state wave functions using self-consistent field models such as Hartree-Fock and Kohn-Sham density functional theory. Nevertheless, such models have shown significant sensitivity to the user-defined initial guess of the target wave function. Here in this work, a projection operator framework is defined and used to provide a metric for non-aufbau orbital selection in maximum-overlap-methods. The resulting algorithms, termed the Projection-based Maximum Overlap Method (PMOM) and Projection-based Initial Maximum Overlap Method (PIMOM), are shown to perform exceptionally well when using simple user-defined target solutions based on occupied/virtual molecular orbital permutations. This work also presents a new metric that provides a simple and conceptually convenient measure of agreement between the desired target and the current or final SCF results during a calculation employing a maximum-overlap method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Rounding out the story of higher derivative consistent truncations

At the two-derivative order, the group manifold reduction of heterotic supergravity on S 3 results in a half-maximal 7D gauged supergravity coupled to three vector multiplets, and a further truncation can be taken to remove the vector multiplets. We demonstrate that this truncation remains consistent at the four-derivative level; we do so both by analysis of the equations of motion and the supersymmetry variations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Study of the deformed halo nucleus 31 Ne with Glauber model based on microscopic self-consistent structures

In this work, the exotic deformed nucleus 31 Ne is studied with an approach that combines self-consistent structure and reaction theories. The deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) is utilized to demonstrate that deformation and pairing correlations give rise to a halo structure with a large-amplitude p-wave configuration in 31 Ne. Then the valence nucleon wave functions and angle-averaged density distributions of 30 Ne from this theory are used as input for the Glauber reaction model to study the observables of neutron-rich neon isotopes to search halo signatures. With NL1 effective interaction, our predictions of the reaction cross sections for these exotic neon isotopes on a carbon target can better reproduce the experimental data than those from the relativistic mean field model for a spherical shape with resonances and pairing correlation contributions, and are roughly 3.3% (~ 50 mb) larger than those with Gaussian function-fitted densities of the core nuclei. The calculated one-neutron removal cross section at 240 MeV/nucleon, and the inclusive longitudinal momentum distribution of the 30 Ne residues from the 31Ne breakup reaction are largely improved over previous theoretical predictions and agree well with data. These reaction evaluations indicate a dilute density distribution in coordinate space and are a canonical signature of a halo structure. Moreover, our predictions with the NL3 and PK1 effective interactions give slightly better descriptions of reaction observables for exotic neon isotopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Variationally consistent Maxwell stress in flexoelectric structures under finite deformation and immersed in free space

Maxwell stress refers to the mechanical stress exerted on a dielectric material due to the presence of electric fields. It plays a significant role in the interaction between a dielectric material and the surrounding free space under finite deformation. Previous research on finite deformation of flexoelectricity mainly adopted a modified form of Maxwell stress, potentially not able to correctly capture some physical phenomena, such as the compression of a dielectric droplet in an electric field. In this work, we propose a consistent and complete variational principle for flexoelectricity, in which the Maxwell stress emerges naturally from the derivation, without introducing additional assumptions. An Isogeometric analysis-based numerical framework is developed accordingly and verified by both linear and nonlinear benchmark cases compared with experimental results. The present framework successfully captures and quantifies the behaviors of conductive liquids and soft dielectric solids subjected to an external electric field. Finally, a novel scenario is investigated in which a flexoelectric beam immersed in free space is analyzed, showing the interesting distribution of Maxwell stress-induced tractions at opposing boundaries. The test demonstrates that a higher dielectric constant can effectively enhance the material's stiffness in response to the external electric loading.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of silver($\mathrm{I}$) ion reduction on the selectivity of olefins, paraffins, and aromatic compounds by gas chromatographic stationary phases consisting of silver($\mathrm{I}$) salts in ionic liquids

We report the olefin/paraffin selectivity offered by ionic liquid (IL) stationary phases can be enhanced through the addition of silver(I) ion, which is well-known to undergo selective complexation with unsaturated compounds. However, such stationary phases often suffer from the loss of chromatographic selectivity as silver(I) ion can be reduced to elemental silver. To maintain the separation performance of silver(I) ion/IL stationary phases, an understanding of factors and conditions that promote the reduction of silver(I) ion is needed. In this study, capillary gas chromatography columns featuring a stationary phase consisting of the 1-decyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C 10 MIM + ][NTf 2 - ]) IL impregnated with [Ag + ][NTf 2 - ] were examined to investigate the effects of temperature, hydrogen content in exposure gas stream, and time of heating/exposure events on olefin selectivity. Retention factors of representative analytes, such as C 6 olefins and paraffins as well as aromatic compounds, were measured after subjecting the columns to the aforementioned conditions, followed by an evaluation of selectivity factors over time. Selectivity factors of olefins and aromatic compounds were observed to decrease significantly when the stationary phases were heated to temperatures higher than 110°C as well as being subjected to mixed gas streams containing greater than 50 mol% of hydrogen. As constant column heating temperatures were applied under exposure gas mixtures containing hydrogen and nitrogen, a gradual decrease in analyte selectivity factors was observed under prolonged periods of time. However, application of a ternary gas mixture comprised of 25/50/25 mol% hydrogen/nitrogen/methane resulted in an increase in the 3-hexyne/cis-2-hexene selectivity when measured at 120°C for 60 h, due to a smaller decrease in the retention factor of 3-hexyne compared to cis-2-hexene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A thermodynamically consistent finite strain phase field approach to ductile fracture considering multi-axial stress states

Phase field models for ductile fracture have gained significant attention in the last two decades due to their ability in implicitly tracking the nucleation and propagation of cracks. However, most crack phase field formulations for elastoplastic solids focus only on the effects of plastic deformation, and do not consider the different multi-axial stress states that may arise in practical designs. In this work, a thermodynamically consistent phase field approach coupled with finite strain plasticity, considering multi-axial stress states is presented. In order to account for the coupling between plasticity and stress states, the Stress-Weighted Ductile Fracture Model (SWDFM) is utilized. The SWDFM represents a criterion for predicting ductile crack initiation under both monotonic and cyclic loadings based on histories of an internal plastic variable, stress triaxiality, and the Lode angle parameter. The excellent performance of the SWDFM for predicting ductile crack initiation motivates for its incorporation into a phase field approach for predicting both crack initiation and propagation through degradation of the fracture toughness. Moreover, based on the second law of thermodynamics, exact requirements are imposed on the rate at which the fracture toughness can evolve. Here, a novel function for degrading the plastic yield surface during the evolution of damage is introduced. This function, in line with experimental observations, leads to an accumulation of plastic deformation in damaged regions of a solid, and avoids numerical instabilities arising from concentrations of large plastic deformations in severely damaged regions. For validating the proposed model, results of computational simulations are compared to data from selected tests considering different multi-axial stress states. Comparisons of the numerical results with data from laboratory experiments demonstrate the capabilities of the proposed framework.

42 ENGINEERING↗
DOE OSTI2023

Areal interpolation of population projections consistent with different SSPs from 1-km resolution to block level based on USA Structures dataset

Population data are normally collected at various census administrative levels, and areal interpolation of population is often required to transform population to the desired spatial resolution. Building footprint datasets, such as Microsoft building footprints, have proven to be useful in estimating population distribution and can therefore be used for areal interpolation of population. In addition to Microsoft building footprints, the recently released USA Structures dataset provides additional information such as building type and building height for some regions, which may provide valuable information for a better depiction of population distribution and improved population areal interpolation accuracy. In this study, we have conducted areal interpolation of population projections consistent with three different Shared Socioeconomic Pathways (SSP2, SSP3, and SSP5) from 1-km grid cells to block level in Washington state for every ten years from 2020 to 2040 based on USA Structures. We assessed USA Structures-based population downscaling accuracy using U.S. decennial survey data in 2020 under three different downscaling schemes, including population downscaling from census tracts to block groups, from census tracts to blocks, and from block groups to blocks. The resulting accuracies were compared with those based on Microsoft building footprints. The comparison showed that USA Structures achieved higher accuracies across different population density regions and areas with different urbanization extent within our study area.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fossil energy deployment through midcentury consistent with 2°C climate stabilization

Energy system transformation scenarios satisfying particular climate stabilization objectives, such as 2°C, suggest that a wide range of fossil energy outcomes could be consistent with such objectives. The underlying drivers of variability in these outcomes cannot, however, be easily separated. This paper attempts to shed light on such drivers using a single, state-of-the-art global integrated assessment model (GCAM) to evaluate the energy system implications of climate stabilization near 2°C. We focus specifically on the role of fossil primary energy through midcentury under different assumptions about carbon capture and storage (CCS) and bioenergy supply. In our scenarios, coal and natural gas primary energy are most sensitive to the availability of CCS, with bioenergy supply having a secondary impact on these sources. Looking across primary energy sources, we find that primary energy from coal declines by midcentury relative to 2015 in all GCAM mitigation scenarios considered here, whereas primary energy from natural gas and oil increases by midcentury relative to 2015 in most of the scenarios in which CCS is available. We explain these results in terms of fundamental energy-economic relationships and discuss the implications of these findings for broader energy policy and planning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

CAKE: Consistent Automatic Kinetic Equilibrium reconstruction

Magnetohydrodynamic equilibrium reconstructions with kinetic constraints are an essential input of many tokamak stability and transport analysis work- flows. The reconstructions themselves also contain useful information about pressure and current density distributions within the plasma which can be used to drive other calculations. While standardized magnetic-only, and partially kinetic equilibrium reconstruction is widely available and used, re- constructions for well diagnosed machines such as DIII-D, that incorporates a large and heterogeneous set of internal diagnostic measurements yet robustly reaching high numerical accuracy have been a time intensive, manual process. The Consistent Automatic Kinetic Equilibrium reconstruction tool (CAKE) has been developed and implemented at DIII-D for producing low error, kinetically constrained reconstructions without human intervention, and to identify strategies for doing so that would be broadly applicable. Here, the techniques employed to allow CAKE to handle data of limited quality and availability, as well as the full automation of the workflow may assist future efforts to form kinetic constraint profiles in real time plasma control applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments

Trace metal are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, but low availability of these elements may inhibit anaerobic element cycling and transformations. Solid-phase speciation is likely a critical control on trace metal availability but has seen limited study in anoxic systems having concentrations similar to geological background levels, where metal limitations may be most prevalent. We have investigated trace metal concentrations and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed. These systems displayed low solid-phase trace metal concentrations, generally at or below geological background levels, which generally followed the trend Zn > Cu ≈ Ni > Co and showed no correlation with major element compositions. All soils and sediments were dominated by quartz but varied in clay mineralogy as well as the organic matter, total sulfur, and total iron contents. X-ray absorption near-edge structure (XANES) spectroscopy shows that sulfur speciation in both wetlands is dominated by organic sulfur. Elemental sulfur and iron sulfides together made up <25% of the sulfur in the wetland soils, but the distribution between inorganic and organic forms was reversed in the stream sediments. Ferrous and ferric iron in clay minerals were common species identified by both XANES and extended X-ray absorption fine structure (EXAFS) spectroscopies at all sites. Iron(III) oxides were substantial components in all but the marsh wetland soils. Quantitative analysis of copper, nickel, and zinc XANES spectra revealed similar metal speciation across all sites. Copper speciation was dominated by sulfides, adsorbed species, and minor amounts of copper bound to organic matter; no metallic copper was detected. Nickel speciation also varied little and was dominated by nickel in clay mineral octahedral sheets and nickel sulfide, with adsorbed species also present. Zinc speciation was slightly more varied, with the marsh wetland soils and stream bed sediments containing adsorbed species, zinc associated with clay mineral structures, and zinc bound to reduced sulfur groups on organic matter, whereas the riparian wetland soils lacked clay-associated zinc but contained zinc sulfide. Trace metals bound to reduced sulfur occurred at every site, with a greater sulfur-bound fraction for copper. The fractional abundance of sulfur-bound species showed no relationship with soil or sediment total sulfur content, which varied by two orders of magnitude. More broadly, the observations in this study suggest that trace metal speciation in freshwater wetland soils and stream sediments is consistently dominated by a small set of recurring components which are distinct for each metal. Furthermore, this may represent a general geochemical phenomenon in anoxic soils and sediments containing trace metals at background concentrations (as low as 3 µg g -1 ) that was not predicted from systems that are contaminated with or naturally-enriched in copper, nickel, or zinc.

54 ENVIRONMENTAL SCIENCES↗