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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Variable-density buoyancy-driven turbulence with asymmetric initial density distribution

The effects of different initial density distributions on the evolution of buoyancy-driven homogeneous variable-density turbulence (HVDT) at low (0.05) and high (0.75) Atwood numbers are studied by using high-resolution direct numerical simulations. HVDT aims to mimic the acceleration-driven Rayleigh–Taylor and shock-driven Richtmyer–Meshkov instabilities and reveals new physics that arise from variable-density effects on the turbulent mixing. Here, the initial amounts of pure light and pure heavy flows are altered primarily to mimic the variable-density turbulence at the different locations of the Rayleigh–Taylor and Richtmyer–Meshkov instabilities’ mixing layers where the amounts of the mixing fluids are not equal. It is found that for the low Atwood number cases, the asymmetric initial density distribution has limited effects on both global and local flow evolution for HVDT. However, at high Atwood number, both global flow evolution and the local flow structures are strongly affected by the initial composition ratio. The flow composed of more light fluid reaches higher turbulent levels and the local statistics reach their fully-developed behavior earlier in the time evolution. In contrast, during the late time decay, where most of the flow is well-mixed, all parameters become independent of the initial composition ratio for both low and high Atwood number cases.

42 ENGINEERING↗
DOE OSTI2021

Rapidity distributions of Z = 1 isotopes and the nuclear symmetry energy from Sn+Sn collisions with radioactive beams at 270 MeV/nucleon

The rapidity distributions of hydrogen isotopes emitted from central collisions of neutron-rich 132 Sn+ 124 Sn and neutron-deficient 108 Sn+ 112 Sn systems at 270 MeV/nucleon were investigated at RIKEN-RIBF. The data are compared with antisymmetrized molecular dynamics (AMD) calculations and the rapidity distributions can be reproduced after adjusting the in-medium nucleon-nucleon cross sections. The double ratios between the two reaction systems taken for the relative yields of deuteron to proton (d/p) and triton to proton (t/p) are further examined in the midrapidity domain, where the adjustments in the AMD calculations do not affect much on them. The d/p and t/p double ratios at midrapidity agree well with the ratio of the system neutron numbers and its squared value, respectively, and the rapidity dependence of these double ratios is consistent with a picture of partial mixing of colliding nuclei. By comparing with the AMD model which shows a strong symmetry energy dependence of the t/p double ratio, the experimental result in the midrapidity domain favors the calculation with a symmetry-energy slope parameter around L = 46 MeV rather than L = 108 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Gluon parton distribution of the pion from lattice QCD

We present the first determination of the x-dependent pion gluon distribution from lattice QCD using the pseudo-PDF approach. We use lattice ensembles with 2+1+1 flavors of highly improved staggered quarks (HISQ), generated by MILC Collaboration, at two lattice spacings a ≈ 0.12 and 0.15 fm and three pion masses M π ≈ 220, 310 and 690 MeV. We use clover fermions for the valence action and momentum smearing to achieve pion boost momentum up to 2.29 GeV. We find that the dependence of the pion gluon parton distribution on lattice spacing and pion mass is mild. We compare our results from the lightest pion mass ensemble with the determination by JAM and xFitter global fits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The 3-dimensional distribution of quarks in momentum space

We present the distribution of unpolarized quarks in a transversely polarized proton in three-dimensional momentum space. Our results are based on the extractions of the unpolarized and Sivers transverse momentum dependent parton distributions (TMDs) in a fully consistent TMD framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A novel formulation of the unintegrated gluon distribution for DIS

We provide a semi-classical description of the inclusive gluon mediated Deep Inelastic Scattering cross section in a way that accounts for the leading powers in both the Regge and Bjorken limits. Our approach thus allows a systematic matching of small and moderate xBj regimes of gluon proton structure functions. We find a new unintegrated gluon distribution with an explicit dependence on the longitudinal momentum fraction x which entirely spans both the dipole operator and the gluonic Parton Distribution Function. Computing this gauge invariant gluon operator on the lattice could allow to probe the energy dependence of the saturation scale from first principles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A simulation study of the ability to detect power distribution perturbations in the texas A&M TRIGA reactor with self-powered neutron detectors

Given the variety of ways that nuclear reactor core power may be perturbed, reactor operators and developers are keen on understanding the accuracy and convergence time during which perturbations in reactor power distribution may be synthesized (i.e., inferred) from an array of in-core radiation detectors. A simulation study was conducted as described herein using a highly detailed model of the Texas A&M Training, Research, Isotopes, General Atomics Reactor, in which an array of self-powered neutron detectors (SPNDs) was considered for input to the power synthesis methodology. The core power synthesis is conducted using a point-based iterative method with an iterative loop built in to ensure working equation consistency. The forward problem of SPND response to simulated perturbations in reactor power was solved for Gaussian peak-type perturbations in the reactor power distribution. These perturbations varied in variance, amplitude, and core location to assess their impact on synthesis error and to determine the number of iterations required for convergence. A relation between the unique resolvability limit and perturbation width was identified such that the maximum synthesis error increased rapidly when the peak width went beneath this limit (a width approximating half the reactor’s fuel pin-to-pin pitch); this resolvability limit is specific to the SPND configuration and fuel segmentation considered herein. The synthesis error increased linearly with perturbation peak amplitude, whereas the convergence time increased nonlinearly. Perturbations located closer to the center of the core were synthesized more accurately, albeit with a higher number of required iterations. These findings provide a qualitative and quantitative understanding of the accuracy and speed at which different types of spatial power perturbations can be resolved in light-water reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Improving estimates of sub-daily gross primary production from solar-induced chlorophyll fluorescence by accounting for light distribution within canopy

Solar-induced chlorophyll fluorescence (SIF) has long been regarded as a proxy for photosynthesis and has shown superiority in estimating gross primary production (GPP) compared to traditional vegetation indices, especially in evergreen ecosystems. However, current SIF-based GPP estimations regard the canopy as a large leaf and seldom consider the impact of interactions among light, canopy structure, and leaf physiology. In this study, we proposed GPP estimation models with different descriptions of light–structure–physiology interactions (including the layered model, the two-leaf model, and the layered two-leaf model) and compared their performances with the big-leaf model using half-hourly (or hourly) observations at evergreen needleleaf forest sites. First, we found that the big-leaf model underestimated GPP, especially at noon. All models showed higher accuracy than that of the big-leaf model. Second, we investigated the diurnal dynamics of GPP estimations in each canopy layer and found that models with a two-leaf assumption captured the diurnal variations in GPP better than that with the layered assumption. Here we also deduced that the poor performance of the big-leaf model was related to its overestimation of the overall light stress on the redox state of PSII reaction centers (qL). Finally, we noticed that the qL at the canopy scale had lower sensitivity to light change than the single-leaf qL and that the light response of canopy-scale qL was influenced by the leaf area index during seasonal cycles. Overall, this study describes methods to accurately estimate sub-daily GPP from SIF in evergreen needleleaf forests and demonstrates that the interactions among light, canopy structure, and leaf physiology regulate the SIF-GPP relationship at the canopy scale. Further, it indicates the need to consider the description of light distribution within the canopy in next-generation terrestrial biosphere models, even if they incorporate SIF to constrain their parameterization. Thus, upscaling the established leaf-scale mechanistic SIF-GPP relationship or findings to canopy-scale applications still requires much work, especially when there are significant changes in environmental conditions and their within-canopy distributions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Application of Intelligent Load Control to Manage Building Loads to Support Rapid Growth of Distributed Renewable Generation

Electricity utilities are faced with the mounting challenge of providing a stable supply of power to meet the growing demand while also integrating rapid growth in distributed variable renewable generation. Traditional means of balancing short- and long-term supply and demand imbalance will be expensive. Alternative approaches of using flexible loads in buildings are needed to mitigate the imbalance at a lower cost. This paper shows how the intelligent load control (ILC) process can be used to manage loads in buildings by dynamically prioritizing loads for curtailment using both quantitative and qualitative criteria. The ILC process can be deployed on low-cost computing platforms without the need for any additional sensing. ILC was first validated in a simulation environment to provide two grid service use cases: (1) managing monthly peak electricity demand and (2) managing buildings’ electricity consumption during a capacity bidding event. After being successfully tested in a simulation environment, ILC was deployed on real buildings to manage electricity consumption to provide two different use cases under different outdoor operating conditions. Both the simulation tests and the real building experiments were deployed using VOLTTRON™, a distributed sensing and control platform. The results from the tests and experiments showed that ILC was able to manage the controllable loads (heat pumps) in the building to maintain the electricity consumption at the desired level without a significant impact on occupant comfort. Overall, the results demonstrate that the ILC allows coordination of the controllable loads and provides a more intelligent means of load management than the traditional duty-cycling approach.

Kim, Woohyun↗
DOE OSTI2023

Manganese effects on plant residue decomposition and carbon distribution in soil fractions depend on soil nitrogen availability

Recent studies have highlighted the critical role of manganese (Mn) in plant litter decomposition and soil organic carbon (C) cycling in forest ecosystems. Long term nitrogen (N) deposition and N fertilization can increase soil acidity and mobilize bioavailable Mn (Mn 2+ ) in soil. However, no studies have examined the interactive effect of N and Mn fertilization on litter decomposition and carbon distribution in agricultural soils, despite agroecosystems being subject to both N and Mn management. We hypothesized that increased soil N and Mn availability would accelerate plant residue decomposition and transfer of its C to mineral-associated organic matter (MAOM), and that the combined effect of Mn and N enrichment would be greater than the individual effect. Here, we conducted a laboratory incubation experiment by adding 13 C-labeled residue of perennial grass Glyceria striata (Lam.) to agricultural soils that had received 225 kg N ha –1 yr –1 for 27 years (N 1 ) and comparable soils that received no N (N 0 ). Before the experiment, these soils also received three levels of dissolved Mn 2+ , designated M 0 (no additional Mn), M 1 (50 mg kg –1 ), or M 2 (250 mg kg –1 ). We measured total CO 2 production as well as distribution of 13 C from the residue into CO 2 , particulate organic matter (POM), MAOM, and dissolved organic carbon (DOC) over a 1-year period. Manganese amendments significantly increased CO 2 production from residue decomposition in the N 1 soil, but no such effect was observed in the N 0 soil. Manganese also accelerated the loss of residue-derived C from POM and DOC, but increased its recovery in MAOM. However, the positive effect of added Mn in decomposition and recovery in MAOM in the presence of N fertilization occurred only during the initial 30-day decomposition period, where M 2 showed a 12% increase in cumulative CO 2 production from residue, 8% increase in POM loss, and 43% increase in recovery of residue C in MAOM compared to M 0 . For M 1 , only CO 2 emission from residue was significantly higher than Mo during this period. At 365 days M 2 showed 8% increase in CO 2 production, 1% increase in POM loss, and 16% increase in recovery of residue C in MAOM compared to M 0 , but none of these were statistically significant (p < 0.05). This study adds to the growing evidence that increasing Mn availability enhances plant litter decomposition. However, the occurrence and magnitude of Mn-induced stimulation of decomposition is context specific. Further investigation with greater temporal resolution, involving a multitude of litter and soil types and including microbial compositional and functional characterization, is recommended to fully elucidate the interactive role of Mn and N on C cycling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data

The structure and transformation of hydrous amorphous calcium carbonate (ACC) are key to understanding biomineralization pathways and their relationship with the properties of the resulting material. Quantitative interpretation of scattering experiments aimed at elucidating the structure of ACC is challenging, due to the amorphous nature of this material, and, therefore, requires models for the structure and the scattering physics. Here, we generate physically realistic ensembles of hydrated ACC structures and their vibrational disorder from ab initio molecular dynamics (AIMD) simulations with an emphasis on enabling the consistent interpretation of the finer details of three complementary structural probes: neutron and x-ray pair distribution experiments and x-ray absorption spectroscopy (XAS). In each case, we simulate the signal directly in reciprocal space and then manipulate it into the real-space pair distribution function (PDF) or spectrum using the same procedures for the experimental and theoretical data. Good agreement with experiment was obtained across the three techniques with the simulations accounting well for all features in the spectra. Remaining small discrepancies pointed to differences between real samples and the idealized simulated systems such as deviations from the nominal CaCO3·nH2O stoichiometry. Additionally, the simulations offered a more accurate description of the local coordination environment of calcium than previous shell-by-shell fits to spectra of synthetic ACC and classical molecular dynamics simulations. This work demonstrates that AIMD is a powerful approach for extracting detailed structural information from neutron PDF, x-ray PDF, and XAS of amorphous carbonate phases.

Prange, Micah P.↗
DOE OSTI2022

Mining Nontraditional Water Sources for a Distributed Hydrogen Economy

Securing decarbonized economies for energy and commodities will require abundant and widely available green H 2 . Ubiquitous wastewaters and nontraditional water sources could potentially feed water electrolyzers to produce this green hydrogen without competing with drinking water sources. Herein, we show that the energy and costs of treating nontraditional water sources such as municipal wastewater, industrial and resource extraction wastewater, and seawater are negligible with respect to those for water electrolysis. We also illustrate that the potential hydrogen energy that could be mined from these sources is vast. Based on these findings, we evaluate the implications of small-scale, distributed water electrolysis using disperse nontraditional water sources. Techno-economic analysis and life cycle analysis reveal that the significant contribution of H 2 transportation to costs and CO 2 emissions results in an optimal levelized cost of hydrogen at small- to moderate-scale water electrolyzer size. The implications of utilizing nontraditional water sources and decentralized or stranded renewable energy for distributed water electrolysis are highlighted for several hydrogen energy storage and chemical feedstock applications. Finally, we discuss challenges and opportunities for mining H 2 from nontraditional water sources to achieve resilient and sustainable economies for water and energy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Beyond-the-Meter: Unaccounted Sources of Methane Emissions in the Natural Gas Distribution Sector

The United States Environmental Protection Agency maintains an inventory of greenhouse gas emissions in accordance with the Intergovernmental Panel on Climate Change. Methane (CH 4 ), a potent gas with a global warming potential 86–125× that of carbon dioxide (CO 2 ) over a twenty-year period, is the main component of natural gas (NG). As NG becomes an increasingly larger percentage of the energy resources used in the United States, it is ever more important to evaluate the CH 4 emissions inventory. However, the inventory also does not account for all possible sources of CH 4 leaks, contributing to uncertainty in the national CH 4 inventory. Discrepancies between top-down and bottom-up inventories of CH 4 emissions imply that there are significant unaccounted-for sources of CH 4 leaks, especially over cities. Diffuse CH 4 plumes above cities that are not attributable to distribution pipelines or other NG infrastructure suggest many small beyond-the-meter leaks together contribute to large emissions. Here, we evaluate the distribution sector of the CH 4 emissions inventory and make suggestions to improve the inventory by analyzing end-user emissions. Preliminary research into beyond-the-meter emissions suggests that while individually small, the appliances and buildings that make up the residential sector could contribute significantly to national scale emissions. Furnaces are the most leak-prone of appliances, contributing to 0.14% of total CH 4 emissions from the NG sector in the United States. Combining measurements from whole house emissions and steady-state operation of appliances, we estimate that residential homes and appliances could release 9.1 Gg CH 4 yearly in the United States, totaling over 2% of the CH 4 released from the NG sector. Here, while factors such as appliance age and usage, climate, and residential setting could influence the emissions profile of individual appliances, these preliminary estimates justify further exploration of beyond-the-meter emissions.

03 NATURAL GAS↗
DOE OSTI2020

One Structure, Two Elements—LuGe 2 Superconductor vs Ordinary Metallic Conductor LuSn 2 . A Case Study on How Site-Selective Germanium for Tin Atom Substitution Leads to Modulating of the Charge Distribution

The substitution of chemically similar elements in a given crystal structure is an effective way to enhance physical properties, but the understanding on such improvements is usually impeded because the substitutions are random, and the roles of the different atoms cannot be distinguished by crystallographic symmetry. Herein, we provide a detailed crystallographic analysis and property measurements for the continuous solid solutions LuGe x Sn 2–x (0 < x < 2). The results show that there is no apparent change of the global symmetry, with the end-members LuGe 2 and LuSn 2 , as well as the intermediate LuGe x Sn 2–x compositions adopting the ZrSi 2 type structure (space group Cmcm, Pearson index oC12). Yet, the refinements of the crystal structures from single-crystal X-ray diffraction data show that Ge–Sn atom substitutions are not random, but occur preferentially at the zig-zag chain. The patterned distribution of two group 14 elements leads to a significant variation in chemical bonding and charge ordering within the other structural fragment, the 2D square nets, thereby resulting in tuned electron transport. The enhancement is greater than the typical Bloch-Gruneisen model, and more akin to the parallel-resistor model. Magnetization measurements on single crystals show bulk superconductivity in all LuGe x Sn 2–x samples with shielding fractions as high as 90%. Specific heat data confirm the effect to originate from residual metallic tin in the material, indicating that Sn atom substitutions in the 2D square nets cause disruptions of the hypervalent bonding and local anisotropy, which ultimately leads to vanishing of the superconducting state in the end-member LuGe 2 . This work sheds light on how the complexity in chemical interactions by two different carbon congeners leads to changes in the physical properties and how they can be correlated with the induced charge distribution. Furthermore, these studies also provide a general approach to modulation of charge density, and thus, of emerging physical properties in other classes of intermetallic systems based on the main-group elements of groups 13 to 15.

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

Exploring Anomalous Photoelectron Angular Distributions in the Photoelectron Spectra of Gd 3 O 3 – : Study of Gd 3 O 2 – and Gd 3 O 3 – Using Photoelectron Spectroscopy and Density Functional Theory Calculations

Anion photoelectron (PE) spectra of lanthanide oxide clusters obtained previously have exhibited anomalous photoelectron angular distributions which were attributed to strong PE–valence electron (PEVE) interactions. Here, to further explore this effect, we have obtained the PE spectra of Gd 3 O 2 – and Gd 3 O 3 – , two clusters that have similarly complex electronic structures but contrasting symmetries. The spectra exhibit manifolds of detachment transitions at similar binding energies in a 0.5 eV window of energy. The electron affinity of Gd 3 O 2 is measured to be 1.29 ± 0.05 eV, and that of Gd 3 O 3 is 1.31 ± 0.05 eV. As seen in previous studies on lanthanide oxide cluster anions in lower than conventional oxidation states, transitions in spectra obtained lower photon energies are more congested than those obtained with higher photon energy, a signature of strong PEVE interactions. While the detachment transitions have predominantly parallel photoelectron angular distributions (PAD), the PAD varies across the manifold of transitions in the PE spectrum of Gd 3 O 3 – in a way that suggests four different subgroups of transitions. Results of calculations on Gd 3 O 2 – suggest kite or V-shape structures with antiferromagnetic coupling between one of the 4f 7 subshells with the two others. Calculations on Gd 3 O 3 – more definitively point to ring structures with a nearly isoenergetic ferromagnetically coupled high spin (24-tet) state and a dectet state in which one of the 4f 7 subshells is antiferromagnetically coupled with the other two. Taking these results as qualitative, we propose that strong mixing between the unperturbed states predicted computationally leads to overlapping transitions with different PADs.

anions↗
DOE OSTI2021

Investigating Multiscale Spatial Distribution of Sulfur in a CNT Scaffold and Its Impact on Li–S Cell Performance

Ever increasing demand on high energy density batteries positions sulfur as a very promising cathode material for next-generation energy storage due to its high theoretical capacity of 1675 mAh/g. Electronically sulfur is highly insulating, and therefore integration of a conducting framework such as a carbon nanotube (CNT) scaffold with sulfur is a key aspect of the cathode design. Despite numerous efforts dedicated to S-CNT cathode development, increasing sulfur loading to above 1 mg/cm 2 while maintaining the cycling stability of the Li–S cell remains challenging. This could be partly due to the lack of understanding of the spatial distribution of sulfur in the CNT matrix and its location with respect to the morphology of the CNT scaffold. We demonstrate herein that the sulfur has a hierarchical distribution in the CNT cathode at high sulfur loading (>5 mg/cm 2 ) spanning multiple length scales (from nanometer to submillimeter). Sulfur infiltration into the CNT rather than the sulfur loading plays a key role in determining the redox reaction kinetics, Li + ion diffusion, and the galvanostatic cycling capacity and stability of Li–S cells. This study provides new insights for the design and fabrication of high loading, binder-free sulfur–carbon-based cathode architectures for next-generation high energy Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2019

Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

The fate of a photoexcited molecule is often strongly influencedby electronic degeneracies, such as conical intersections, which break the Born-Oppenheimer separation of electronic and nuclear motion. Detailed information concerning internal energy redistribution in a nonadiabatic process can beextracted from the product state distribution of a photofragment in photo-dissociation. Here, we focus on the nonadiabatic photodissociation of phenol and discuss the internal excitation of the phenoxyl fragment using both symmetry analysis and wave packet dynamics. It is shown that unique and general selection rules exist, which can be attributed to the geometric phase in the adiabatic representation. Further, our results provide a reinterpretation of the experimental data, shedding light on the importance of conical intersections on the product state distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Chemically Recyclable Analogs of Styrene–Butadiene Copolymers Enabling Perfectly Linear Ethylene–Styrene Materials with Random Phenyl Distribution

Copolymerization of cyclopentene (CP) and 4-phenylcyclopentene (4PCP) at a full range of comonomer feed ratios is reported using Ru-based ring-opening metathesis polymerization (ROMP) yielding homogeneous copolymers analogous to poly(styrene-ran-1,4-butadiene) and poly(ethylene-ran-styrene) copolymers following hydrogenation under mild conditions. In all cases, total monomer conversions of 86%–92% yielded copolymers with compositions within 4% of monomer feeds. Analysis of equilibrium copolymerization thermodynamics, rarely performed on two cycloolefin monomers with low ring strain energies, provides rational design strategies for negotiating two monomers with different equilibrium monomer concentrations. Inverse-gated decoupled 13 C NMR analysis of dyad sequences on the resulting copolymer microstructures concludes a near-random distribution of comonomer units. The copolymers produced from ROMP have number-average molar masses up to 60 kg mol –1 , moderate dispersities (1.5 ± 0.1), and high trans olefin content (86% ± 2%) while glass-transitions temperatures follow the Fox equation and span the full range between homopolymer extremities of PCP (−96 °C) and P4PCP (17 °C). Unlike most prevulcanized elastomers, these materials undergo facile chemical recycling to monomer, producing complete ring-closing metathesis depolymerization (RCMD) of the polymer back to the CP comonomers. Quantitative olefin hydrogenation produced perfectly linear polyethylene with 4%–16% of the backbone carbons containing a phenyl pendant, analogous to ES copolymers with up to 71.5% w/w styrene units but with random distribution of the aromatic pendants. Thermal properties of these materials are discussed, which span from semicrystalline to amorphous, and with T g values notably less than the reported ES copolymer analogs at similar compositions.

animal feed↗
DOE OSTI2022

Deciphering the Distribution and Crystal-Chemical Environment of Arsenic, Lead, Silica, Phosphorus, Tin, and Zinc in a Porous Ferrihydrite Grain Using Transmission Electron Microscopy and Atom Probe Tomography

Here the interaction of contaminants and nutrients with soil constituents is controlled by processes in intergranular and intragranular pore spaces of organic matter or/and common secondary minerals such as ferrihydrite, ~Fe 3+ 10 O 14 (OH) 2 . This contribution shows that distribution and clustering of the contaminants As, P, Pb, Si, Sn, and Zn in a porous ferrihydrite grain is greatly affected by the heterogeneous size distribution and chemical composition of the pores as well as the ability of their polyhedra to polymerize with the same type of polyhedron. Transmission electron microscopy (TEM) and atom probe tomography (APT) studies are conducted on focused ion beam (FIB) sections extracted from a porous ferrihydrite grain from the smelter-impacted topsoil in Sudbury, Ontario, Canada. The ferrihydrite grain has pore spaces ranging in diameter from tens to hundreds of nanometers. TEM and scanning-TEM studies indicate that the surfaces of the pore walls are enriched in Si. APT data in conjunction with First Near Neighbor (1NN) analyses indicate different degrees of clustering of Pb, As, Sn, Zn, Si, and P within the sample and selected domains. Careful evaluations of 3D atomic plots and 1NN distances indicates the occurrence of polymerized arsenite-, silica-, Sn-, and Zn-polyhedra within pore spaces of the ferrihydrite. Deciphering adsorption, polymerization, and nucleation processes in porous Fe-(hydr)oxides and other soil constituents requires multianalytical approaches and, in this regard, we discuss the advantages and disadvantages of the combination of TEM and APT for characterizing complex environmental samples at the atomic to nanometer scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗