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DOE OSTI2015

Effect of extended strain fields on point defect phonon scattering in thermoelectric materials

The design of thermoelectric materials often involves the integration of point defects (alloying) as a route to reduce the lattice thermal conductivity. Classically, the point defect scattering strength follows from simple considerations such as mass contrast and the presence of induced strain fields (e.g. radius contrast, coordination changes). While the mass contrast can be easily calculated, the associated strain fields induced by defect chemistry are not readily predicted and are poorly understood. In this work, we use classical and first principles calculations to provide insight into the strain field component of phonon scattering from isoelectronic point defects. Our results also integrate experimental measurements on bulk samples of SnSe and associated alloys with S, Te, Ge, Sr and Ba. These efforts highlight that the strength and extent of the resulting strain field depends strongly on defect chemistry. Strain fields can have a profound impact on the local structure. For example, in alloys containing Ba, the strain fields have significant spatial extent (1 nm in diameter) and produce large shifts in the atomic equilibrium positions (up to 0.5 A). Such chemical complexity suggests that computational assessment of point defects for thermal conductivity depression should be hindered. However, in this work, we present and verify several computational descriptors that correlate well with the experimentally measured strain fields. Furthermore, these descriptors are conceptually transparent and computationally inexpensive, allowing computation to provide a pivotal role in the screening of effective alloys. The further development of point defect engineering could complement or replace nanostructuring when optimizing the thermal conductivity, offering the benefits of thermodynamic stability, and providing more clearly defined defect chemistry.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

Hardening DOE R&D Software Tools for Web-based Visualization SBIR Phase I Final Report

Ubiquitous web-based visualization is essential to delivering large-scale data visualization to various stakeholders, from the scientist to the board member. These stakeholders will not tolerate a stalled application or a pop-up window asking them to wait for the processing to complete. They require a responsive and interactive visualization environment with high-quality imagery suitable for detailed analysis and boardroom presentations. At Kitware, Inc., we have accomplished web visualization to this point, leveraging state-of-the-art tools like HTML5, CSS3, SVG, Canvas, and WebGL. Solutions that leverage a combination of these technologies are necessary to handle workloads that vary significantly in data size efficiently. However, it is not always practical to move large data to the web client for visualization. Kitware's ParaView as a Service combines client-side visualization using both distributed processing and remote rendering on big data impractical to move. Existing distributed processing and remote rendering solution's interactivity is below the expectations of web-based applications. Our project examined proposed solutions to the areas outlined above in ParaView as a Service. We have investigated concurrent pipelines, streaming images, progressive rendering, and optimization of algorithms and data movement to address these concerns. For the Phase I project, we completed the proposed work plan. As a result, the project produced three prototypes of essential importance for web visualization and the ParaView as a Service community. We created a simple desktop application for an interactive streamline placement prototype, a web-based interactive streamline placement prototype, and a web-based progressive rendering utilizing raytracing prototype. These prototypes relied on the hardening of emerging software toolkits funded by the Department of Energy (DOE) Advanced Scientific Computing Research (ASCR) program (such as ParaView, VTK-m, and Mochi). We blended these components into web-based visualization prototypes that meet the industry's expectations for interactivity and responsiveness. The Phase I project had four essential focus areas: 1. Develop prototype ParaView as a Service backend server using asynchronous, non-blocking design principles. 2. Develop a prototype web application that uses the ParaView as a Service backend server for remote data visualization. 3. Implement image streaming with encoding/compression and progressive rendering capabilities in the proposed platform. 4. Evaluate the prototype developed and summarize observations, including the challenges and pitfalls of our approach. After our successful completion of Phase I, we are strongly positioned to propose a successful Phase II project.

Geveci, Berk↗

DOE OSTI2024

Fundamental Studies of the Vibrational, Electronic, and Photophysical Properties of Tetrapyrrolic Architectures

The ability to capture and utilize light in the near-ultraviolet (NUV), visible and near-infrared (NIR-I and NIR-II) spectral regions (i.e., 320–400, 400–700, 700–1000, 1000–1700 nm) is essential for any solar-energy conversion scheme. Nature employs chlorophylls and bacteriochlorophylls in light-harvesting architectures to absorb light in the blue and red/NIR regions. Accessory pigments (carotenoids, bilins) augment absorption of the (bacterio)chlorophylls in the green region. The harvested energy is funneled to a reaction center protein, where charge separation occurs. Subsequent migration of the electron and the hole stabilizes and stores the energy from light via redox chemistry. The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program under this DOE grant has been to develop tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy and separate charge with high efficiency. Integral to the program has been iterative cycles of design, synthesis and characterization that provided deep insights into the relationships between chemical composition, electronic structure, and key static and dynamic properties (vibrational, redox, photophysical, energy/charge transfer) of tetrapyrrolic systems. Such architectures included monomers, dyads, larger arrays, and complexes with accessory components. The objective was to develop molecular designs and guiding principles to enhance current and future energy-conversion schemes. Molecular arrays targeted to address one or more fundamental questions concerning light harvesting and energy/charge transfer were constructed from analogues of the naturally occurring hemes, chlorophylls and bacteriochlorophylls. Diverse, tunable synthetic building blocks were prepared that spanned the three respective tetrapyrrole families, which are the porphyrins, chlorins and bacteriochlorins. Thus, the research focused on porphyrins as well as synthetic surrogates for chlorophylls (chlorins, 13 1 -oxophorbines and chlorin-imides) and bacteriochlorophylls (bacteriochlorins, bacterio-13 1 -oxophorbines and bacteriochlorin-imides), generically termed hydroporphyrins. Although the three tetrapyrrole classes (porphyrins, chlorins and bacteriochlorins) absorb light strongly in the violet-blue spectral region, the long-wavelength absorption band typically lies in the green-orange, red, and NIR regions, respectively, with increasing intensity. Understanding the spectra, electronic structure, and energy/charge-transfer properties of such tetrapyrrolic macrocycles is of central importance for the rational design of molecular architectures for solar-energy conversion. Our integrated program of molecular design and synthesis coupled with a variety of spectroscopic, electrochemical, and computational studies have probed from first principles how structural and electronic properties of tetrapyrrolic macrocycles dictate spectral properties as well as the rates of ground-state hole/electron transfer and excited-state energy flow in multicomponent architectures. Individual molecules and multicomponent architectures were designed to test ideas of fundamental importance, often requiring the development of new synthetic methodology. The members of the collaborative team had almost daily discussions by phone and/or e-mail concerning design of molecules, flow of compounds between the labs, planning of physical characterization studies, discussing results and analysis and integrating into design of next generation architectures, and the preparation of manuscripts. Furthermore, students and postdocs in the different labs routinely communicated with one another to facilitate the advancement of the research activities. In short, a highly integrated and collaborative research program was well established among the groups. The research effort involved molecular design and synthesis of synthetic molecular architectures by the Lindsey group integrated with physicochemical and photophysical characterization by the Bocian group and the Holten&Kirmaier group (Figure 2). The Bocian group carried out electrochemical, electron paramagnetic resonance (EPR), resonance Raman (RR), and Fourier-transform infrared (FT-IR) studies, as well as density functional theory (DFT) calculations and the time-dependent extension (TDDFT) to gain insight into excited-state properties. The Holten&Kirmaier group carried out static and time-resolved absorption and fluorescence spectroscopy studies and simulated absorption spectra using molecular orbital (MO) energies from DFT as input to the four-orbital model to complement the TDDFT calculations. The combined measurements provided understanding of the vibrational/electronic properties of the individual molecules and the changes that occur upon incorporation into multicomponent architectures. This information underpinned elucidating the mechanisms and timescales of ground-state hole/electron transfer and excited-state energy and charge transfer.

14 SOLAR ENERGY↗

DOE OSTI2016

Electron correlation within the relativistic no-pair approximation

This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the “exact” value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying minmax principle and our theoretical analysis. We also show that the relativistic correlation energy, obtained from no-pair full MCSCF calculations, scales at worst as X{sup −2} with respect to the cardinal number X of our correlation-consistent basis sets optimized for the two-electron atoms. This is better than the X{sup −1} scaling suggested by previous studies, but worse than the X{sup −3} scaling observed in the nonrelativistic domain. The well-known 1/Z- expansion in nonrelativistic atomic theory follows from coordinate scaling. We point out that coordinate scaling for consistency should be accompanied by velocity scaling. In the nonrelativistic domain this comes about automatically, whereas in the relativistic domain an explicit scaling of the speed of light is required. This in turn explains why the relativistic correlation energy to the lowest order is not independent of nuclear charge, in contrast to nonrelativistic theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Short-range order and dynamics of atoms in liquid gallium

The features of the microscopic structure, as well as one-particle and collective dynamics of liquid gallium in the temperature range from T = 313 to 1273 K, are studied on the p = 1.0 atm isobar. Detailed analysis of the data on diffraction of neutrons and X-rays, as well as the results of atomic dynamics simulation, lead to some conclusions about the structure. In particular, for preset conditions, gallium is in the equilibrium liquid phase showing no features of any stable local crystalline clusters. The pronounced asymmetry of the principle peak of the static structure factor and the characteristic “shoulder” in its right-hand part appearing at temperatures close to the melting point, which are clearly observed in the diffraction data, are due to the fact that the arrangement of the nearest neighbors of an arbitrary atom in the system is estimated statistically from the range of correlation length values and not by a single value as in the case of simple liquids. Compactly located dimers with a very short bond make a significant contribution to the statistics of nearest neighbors. The temperature dependence of the self-diffusion coefficient calculated from atomic dynamics simulation agrees well with the results obtained from experimental spectra of the incoherent scattering function. Interpolation of the temperature dependence of the self-diffusion coefficient on a logarithmic scale reveals two linear regions with a transition temperature of about 600 K. The spectra of the dynamic structure factor and spectral densities of the local current calculated by simulating the atomic dynamics indicate the existence of acoustic vibrations with longitudinal and transverse polarizations in liquid gallium, which is confirmed by experimental data on inelastic scattering of neutrons and X-rays. It is found that the vibrational density of states is completely reproduced by the generalized Debye model, which makes it possible to decompose the total vibrational motion into individual contributions associated with the formation of acoustic waves with longitudinal and transverse polarizations. Comparison of the heights of the low-frequency component and of the high-frequency peak in the spectral density of vibrational states also indicates a temperature of T ≈ 600 K, at which the diffusion type of one-particle dynamics changes to the vibrational type upon a decrease in temperature. It is demonstrated that the modified Einstein–Stokes relation can be derived using the generalized Debye model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Multiscale model of metal alloy oxidation at grain boundaries

High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr{sub 2}O{sub 3}. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl{sub 2}O{sub 4}. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr{sub 2}O{sub 3} has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl{sub 2}O{sub 4} has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen diffusion through the oxide. The proposed theoretical methodology provides a framework for modeling metal alloy oxidation processes from first principles and on the experimentally relevant length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Outcomes of the full scale seal experiment: a seal industrial prototype for the Cigeo project - 15207

The Full Scale Seal (FSS) Experiment is one of various experiments implemented by Andra, within the frame of the French HLW and IL-LLW Deep Geological Repository Project (aka Cigeo) development, to demonstrate the technical feasibility and check the performance of the seals which will be constructed in the shafts, ramps, drifts and disposal vaults, at time of Cigeo underground facilities progressive closure. The FSS experimental objectives, principles and rationale were presented at WM'2013 (Paper 1306): FSS is a technological demonstrator built on surface, inside a concrete made horizontal drift model (also called the 'test box'). FSS is part of the European DOPAS (Demonstration of Plugs and Seals) [2] project, under the umbrella of the Implementing Geological Disposal - Technology Platform (IGD-TP) [3] project. FSS construction activities started in July 2012 and were completed in September 2014. The construction compliance assessment work activities are now ongoing (and will be continued until mid-2015). This paper presents the construction and monitoring story of the FSS components, starting with the construction of a first containment wall based on a low pH self-compacting concrete (SCC), followed by the swelling clay core backfilling sequence and finishing with the erection of a second containment wall based on a low pH shotcrete. The FSS experiment also enabled to qualify the commissioning methods applicable to an industrial sealing work at time of underground operations in the Repository. These commissioning methods are described and the results discussed. The equipment and methods used for the purpose of seal component construction and monitoring are presented. The physical characteristics obtained for each component of the seal are detailed and the compliance of measured values with the initial requirements is commented. The post-mortem work planned (e.g. coring and wire sawing of low pH concrete containment walls, use of penetrometer for the swelling clay core...) is also explained. FSS is a first of a kind experiment, by its size, by the technical choices made. The first technical outcomes were presented to the French Nuclear Authority and to its Technical Support Organization. The successful implementation of the work carried out in the FSS drift model was positively assessed by the evaluators and deemed representative of the real underground conditions (industrial feasibility is proven). This article concludes with a critical analysis of the methods and equipment used, of the results obtained and provides some perspectives of improvement for the construction of the first Cigeo industrial prototype seals scheduled around 2030 in ramps and horizontal drifts (provided the Cigeo construction is authorized in late 2020, and following the licensing request filing scheduled in late 2017). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Composition-Based Density Model for High Level Waste Glasses

In this report, the Savannah River National Laboratory (SRNL) provides a first-principles model capable of predicting the density of high-level waste (HLW) glass based on the glass composition. The model relies on the additivity of the specific volume of bound glass oxides to obtain a quantitative evaluation of the approximate glass density. A database of glass densities and compositions was compiled from various sources including previous Defense Waste Processing Facility (DWPF) variability study glasses, HLW studies from other institutions, and literature references. There are a total of 1104 glass compositions in the database with densities ranging from 2.224 g/cm 3 to 3.997 g/cm 3 . The breadth of the compositional coverage space is reported as well. A predictive method was investigated in which the glass density was calculated as a function of the weighted partial molar volumes of the individual glass oxides and the molar mass of the glass. This method yielded a high correlation between the predicted density and the measured density. In addition, a linear regression of these predictions indicated that the predicted value was equal to the measured within the bounds of analytical uncertainty. The following conclusions were drawn from the results of these analyses: 1. Measured glass density is highly correlated with glass composition (R 2 ≈ 0.95). 2. The correlation between glass density and glass composition can be expressed as either: a. A weighted sum of the individual oxide glass-component densities, or b. A weighted sum of the individual oxide glass-component partial molar volumes. 3. A linear regression of the predicted density via partial molar volume method to the measured density yields a slope of 0.9975 and an intercept of -0.0007 – the uncertainty interval associated with these coefficients contain one and zero, respectively. 4. The fitted coefficients and associated uncertainty intervals of the linear regression of the predicted density via the partial molar volume method to the measured density suggest that the predicted theoretical density is, within analysis uncertainty, equal to the measured density of the glass. It is recommended that glass density measurements included with the variability study for each sludge batch be discontinued. In their place, SRNL will calculate a bounding glass density value for the frit/sludge system using the model. It is also recommended that DWPF implement the density model as part of the fissile loading determination portion of the SME acceptability process. Details for implementation are provided in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Ionic versus metallic bonding in Al n Na m and Al n Mg m (m ≤ 3, n + m ≤ 15) clusters

First principles electronic structure studies on the ground state geometries, stability, and the electronic structure of Al n Na m and Al n Mg m (m ≤ 3, n + m ≤ 15) clusters have been carried out to examine the nature of bonding between Na or Mg and Al. Identifying whether the bonding is ionic or metallic in bulk materials is typically straightforward; however, in small clusters where quantum confinement is important, the nature of bonding may become unclear. Here, we have performed a critical analysis of the bonding in these bimetallic clusters using charge analysis, electrical dipole moments, hybridization of the atomic orbitals, the Laplacian of the charge density at the bond critical points, and the change in the bonding energy between neutral and anionic forms of the cluster. For Na n Al m clusters, we find that the Na binding is primarily ionic, while the bonding in Al n Mg m is primarily metallic. We find that the Mulliken population of the 3 p orbital of Na and Mg can provide a rapid assessment of the nature of bonding. We also find that the Hirshfeld charge and dipole moments are effective indicators, when placed in context. We found that the Laplacian of the charge density at the bond critical points can be misleading in identifying whether the bonding is ionic or metallic in small clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Applying QMU to Nuclear Weapon Stewardship

Quantification of Margins and Uncertainty (QMU) is a principle means and metric by which nuclear weapons performance is measured. At Lawrence Livermore National Laboratory (LLNL), Nuclear weapon QMU is predominately a Physics assessment of the performance margin and associated uncertainties of not achieving the designed nuclear performance. To more completely apply QMU to Nuclear Weapon Stewardship, a Systems Engineering or systematic approach is being employed to identify and define requirements, allowing assessment of performance with QMU. This paper describes the basics of QMU and how it is applied below the highest level nuclear performance function down and throughout the nuclear weapon design architecture. The intended audience for this paper is a novice QMU practitioner at LLNL. The application of QMU to the entire set of nuclear weapon functions demands a broad engagement of Science and Engineering disciplines. Using a hierarchical flow-down requirements structure, performance functions and failure modes are identified for all levels of system requirements. There can be multiple failure modes per functional requirement. For each function there is a spectrum of possible outputs that can vary from outright failure to excellent performance. The possible consequences and impacts on the next higher level functions will also vary. Since performance variations exist in a weapon functional hierarchy, the assessment process needs and benefits from a system perspective. Incorporating QMU into assessments using a Systems Engineering approach to stockpile management provides a means to quantify weapon performance risks against a multitude of possible failure modes and from the highest level functions down to the lowest level component functionality. Performance risk management is a core practice of nuclear weapon management. Assessing the likelihood and consequences of the many possible failure modes is done yearly as part of Annual Assessment Reviews (AAR). When annual surveillance discovers an anomaly defect as part of weapon surveillance, investigations are launched and QMU is a key tool for quantifying performance impacts. QMU assessments are separated into two pieces, failure mode assessments and QMU analysis.

42 ENGINEERING↗

DOE OSTI2019

Uncovering the Forced Climate Response from a Single Ensemble Member Using Statistical Learning

Internal atmospheric variability fundamentally limits predictability of climate and obscures evidence of anthropogenic climate change regionally and on time scales of up to a few decades. Dynamical adjustment techniques estimate and subsequently remove the influence of atmospheric circulation variability on temperature or precipitation. The residual component is expected to contain the thermodynamical signal of the externally forced response but with less circulation-induced noise. Existing techniques have led to important insights into recent trends in regional (hydro-) climate and their drivers, but the variance explained by circulation is often low. Here, we develop a novel dynamical adjustment technique by implementing principles from statistical learning. We demonstrate in an ensemble of Community Earth System Model (CESM) simulations that statistical learning methods, such as regularized linear models, establish a clearer relationship between circulation variability and atmospheric target variables, and need relatively short periods of record for training (around 30 years). The method accounts for, on average, 83% and 78% of European monthly winter temperature and precipitation variability at gridcell level, and around 80% of global mean temperature and hemispheric precipitation variability. We show that the residuals retain forced thermodynamical contributions to temperature and precipitation variability. Accurate estimates of the total forced response can thus be recovered assuming that forced circulation changes are gradual over time. Overall, forced climate response estimates can be extracted at regional or global scales from approximately 3–5 times fewer ensemble members, or even a single realization, using statistical learning techniques. We anticipate the technique will contribute to reducing uncertainties around internal variability and facilitating climate change detection and attribution.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Correction of confidence intervals in excess relative risk models using Monte Carlo dosimetry systems with shared errors

Introduction: Measurement errors are ubiquitous in epidemiological studies, especially for doses arising from environmental and occupational exposures, which are difficult to assess. Correction methods for independent measurement errors, have been comprehensively described elsewhere, including regression calibration, simulation extrapolation (SIMEX), etc. However, when exposure estimates are constructed using complicated physical and biological models, uncertainties in the dosimetry system can become very complex. In such systems, uncertainties in some parameters may affect a large group of study participants simultaneously, and hence are “shared” as opposed to independent dosimetric uncertainties. Representing the structure of the uncertainty in the dosimetry by providing multiple realizations of possible dose has been described for several studies. The goal of this paper is to implement, and explore the properties of, a generalized estimating equation-based approach to shared uncertainties based on principles described in an earlier paper. Methods: The effects of shared and unshared dosimetry error on parameter estimates and confidence intervals in a generalized excess relative risk model are examined. A post-hoc correction method is implemented that constructs corrected confidence intervals based on an underlying variance structure described in an earlier paper. In this correction method it is assumed that the estimated slope parameter in a linear excess relative risk model is distributed as a mixture of normal and lognormal components. A simulation study of the behavior of this correction was developed based on multiple realizations provided by the Monte Carlo dosimetry system used for the plutonium exposures in the Mayak Worker Cohort and a risk model with close similarity to that used in analyses of lung cancer data in that cohort. Results: In the simulation study we found that shared dose errors severely degraded the coverage probabilities of confidence limits for the slope parameter in the linear excess relative risk model relating uncertain exposure to lung cancer risk. Using our correction method to adjust the confidence intervals provided much improved coverage probabilities for this parameter. A smaller amount of degradation in confidence interval coverage for other parameters (e.g. those in the baseline and dose modification terms) was noted, and the proposed correction method also improved coverage for these parameters as well. Discussion: Compared to other recently described methods our proposed correction method relies on relatively familiar software to fit dose response models. The basic modeling philosophy described here first uses existing Poisson regression methods to estimate parameters in the excess relative risk model; in this first stage mean dose (computed from the multiple realizations) is used as the independent variable in the regression. Once the model is fit we then correct (widen) the standard errors for all parameters using the proposed correction method. The simulation studies indicate that the methods described here are an important contribution to the available tools for dealing with shared measurement errors in complex risk analysis.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2020

Low-Temperature Plasma Treatment for Enhanced Recovery of Highly Valued Critical REEs from Coal (Final Report)

The principle objective of this project was to develop a novel process flowsheet using low-temperature plasma treatment (LTP) integrated with conventional hydrometallurgical processes to recover rare earth elements (REEs), especially highly valued REEs (i.e. scandium and critical REEs), from coal and coal byproducts. LTP treatment was used to pretreat the solid feed material prior to leaching in an effort to improve the leaching characteristics of the REEs and potentially reduce acid consumption. Initially, a detailed experimental program was performed on a laboratory LTP furnace to identify a set of process parameter values to be used for assessing the enhanced leaching performance achieved on four specific gravity fractions of West Kentucky No. 13 and Fire Clay coarse coal refuse materials. High-temperature oxidation (HTO)) was also evaluated as a means for improving REE leachability on the same fractions of both coal sources. The lixiviants used to assess leachability improvements included: i) untreated water, ii) 0.1 M ammonium sulfate solution and iii) 1.2 M sulfuric acid solution at a temperature of 75°C. The laboratory data was used to develop multiple process flow sheets using HTO only to produce a rare earth oxide mix concentrate or utilizing both LTP and HTO treatment processes to generate a high purity heavy REO mix concentrate and a light REO mix concentrate. A techno-economic analysis was performed on each circuit. Low-temperature plasma oxidation was found to enhance REE leaching characteristics for all specific gravity (SG) fractions of the West Kentucky No. 13 coarse refuse material. The leaching recovery improvement was preferentially achieved for the heavy REEs with higher values obtained when treating the lower density fraction material. For example, the leaching recovery for the heavy REEs in the untreated 1.6 SG Float fraction material was 8% in a 0.1 M ammonium sulfate solution. After LTP treatment for 32 hours, heavy REE recovery increased to 33%. The corresponding recovery value for the light REEs was 10%. These findings indicate a strong affinity of the heavy REEs with the organic material, which is the component being reduced in content during the LTP treatment. Scanning electron micrographs showed the development of a honeycomb structure with increased LTP treatment with higher surface area as confirmed from BET measurements. Higher surface area promotes improved leaching efficiency due to enhance chemical interactions. When using 1.2 M sulfuric acid, the LTP treatment was found to provide a heavy REE recovery increase from 23% to 53% for the 1.6 SG Float fraction which corresponded to an ash content increase from around 20% to 35%. However, LTP treatment provided no improvement in leaching characteristic for the 2.2 SG sink material in the acid solution, which was likely due to the low organic content. The LTP treatment of the Fire Clay SG fractions provided no improvement in REE leaching characteristic, which may be due to the association with REE minerals such as monazite and REE-associated mineral matter such as clays. High temperature oxidation using temperatures in the range of 600-750OC was found to significantly enhance the leaching characteristics of both the light and heavy REEs for all density fractions in both coarse coal refuse materials. Generally, the increase in light REE recovery for the West Kentucky material was from 15% for the untreated material to 90% for the HTO treated material at 600°C. Recovery values dropped significantly when using temperatures below 600°C and above 750°C. The impact of the excessive temperatures was most likely a result of sintering. For the heavy REEs, HTO significantly improved recovery in the lighter SG fractions, which may be due to an affinity with the organic content. Only limited heavy REE recovery improvement was obtained for the denser SG fractions. Another benefit of HTO is the conversion of calcium-based minerals to a very soluble calcium oxide, which is removable using a mild acid solution, and the conversion of Fe minerals to relatively insoluble minerals such as hematite and magnetite. The pregnant leaching solution produced from the leaching of all SG fractions obtained from both coal sources was treated using two stages of solvent extraction procedurally modeling a rougher-cleaner circuit followed by oxalic acid precipitation. Rare earth oxide products having a purity greater than 97% was produced from nearly all of the SG fractions. A novel process flowsheet was developed based on the selective leaching of heavy REEs that was made possible through LTP treatment of West Kentucky No. 13 coarse refuse followed by salt leaching. In the flowsheet, coal refuse material is ground to a top size of 1mm and then treated by LTP. The treated material is mixed into a 0.1 M ammonium sulfate solution and then filtered to produce a heavy REE enriched pregnant leach solution. The heavy REEs are concentrated by two stages of selective precipitation to produce a heavy REE mix oxalate and then roasted to obtain a heavy REO mix concentrate. The solid residues remaining after salt leaching is dried and then subjected to HTO treatment followed by concentration using selective precipitation and roasting to produce a light REO mix concentrate. An alternative circuit was developed using HTO treatment only to treat 100% of the coarse refuse material followed by selective precipitation and roasting to generate a high purity REO mix product. A techno-economic analysis performed for the treatment of West Kentucky No. 13 and Fire Clay coarse refuse based on a hypothetical 500-tph plant revealed that the net present value for all scenarios was significantly negative. Primary reasons include: i) a substantial decrease in the basket value of the final product relative to the feed and ii) high chemical costs relative to the amount of product generated. The basket value reduction was primarily due to little to no scandium recovery due to poor leaching characteristics when using low acid concentrations as necessitated by the low feed grades. Operating costs were primarily influenced by the chemical costs relative to the kilograms of concentrate produced and feed grade. For the Fire Clay coarse refuse material, the total operating cost was estimated to be $354 per kg of REO produced which was higher than the basket value of the REO product ($276/kg). Approximately 37% of the total cost was the sulfuric acid used during the leaching process. A comparative analysis performed to assess the economic viability of using low-temperature plasma furnaces found that market value enhancement for the generation of both heavy REO and light REO concentrates will be needed in addition to significant technology advancements to reduce the cost of plasma furnaces.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2017

Identifiers for the 21st century: How to design, provision, and reuse persistent identifiers to maximize utility and impact of life science data

In many disciplines, data are highly decentralized across thousands of online databases (repositories, registries, and knowledgebases). Wringing value from such databases depends on the discipline of data science and on the humble bricks and mortar that make integration possible; identifiers are a core component of this integration infrastructure. Drawing on our experience and on work by other groups, we outline 10 lessons we have learned about the identifier qualities and best practices that facilitate large-scale data integration. Specifically, we propose actions that identifier practitioners (database providers) should take in the design, provision and reuse of identifiers. We also outline the important considerations for those referencing identifiers in various circumstances, including by authors and data generators. While the importance and relevance of each lesson will vary by context, there is a need for increased awareness about how to avoid and manage common identifier problems, especially those related to persistence and web-accessibility/resolvability. We focus strongly on web-based identifiers in the life sciences; however, the principles are broadly relevant to other disciplines.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Ultrasonic Measurements of Temperature Profile and Heat Fluxes in Coal-Fired Power Plants (Final Report)

Many industrial processes are inaccessible or inhospitable to characterization by traditional temperature measurement methods, such as thermocouples, especially over prolonged exposure to harsh environments. Ultrasound is an established characterization technology with diverse applications ranging from medical imaging to therapies to flaw detection to nondestructive evaluation. Ultrasound may characterize solid materials and components noninvasively as a nondestructive evaluation modality and obtain internal measurements of material properties. For example, the speed of ultrasound propagation changes with Young’s modulus and Poisson’s ratio, which can be found from its measurements. Traditional ultrasonic characterization assumes all material properties remain constant with the position. When this assumption holds, a property of interest may be measured by relating it to the speed of ultrasound propagation (or a speed of sound, SOS) and measuring the SOS by timing the ultrasound propagation through a known distance. However, when a property of interest is spatially distributed, the propagation time depends on the SOS changing with the position along the ultrasound propagation path. The multiple temperature distributions may lead to an identical time of flight (TOF). Temperature is one property that impacts the speed of ultrasound and often cannot be assumed to remain constant with the position. Previously, in the context of temperature, we addressed the challenge of ultrasonic characterization of spatially distributed properties by developing a method for measuring segmental temperature distributions (MSTD). This method divides the ultrasonic propagation into segments bound by echogenic features. These features provide ultrasonic interfaces where some energy is reflected toward the receiving transducer, and the rest continues through the medium. The time-of-flight between the echoes reflected from echogenic features characterizes the spatial distribution in the properties of interest in the corresponding segment of the ultrasonic propagation path. This project demonstrated the application of the MSTD method in industrial conditions of the coal-fired power plant. We implemented the MSTD using metals and alloys waveguides, which may be the existing structure for which the temperature distribution is characterized or purposefully designed waveguides added to the structure by welding or other means specifically to quantify thermal properties using the MSTD method. Previous iterations of the MSTD method used ceramic and cementitious waveguides, which significantly attenuate ultrasound. On the other hand, low attenuation in metallic waveguides creates interactions between echogenic features which compilates the signal analysis in the segmental TOF measurements. We have established the WG design principles that minimize the interferences between trailing and primary echoes and, in some cases, eliminate them. The waveguides in which echoes do not interfere improve the timing accuracy and the robustness of ultrasonic measurements of the spatial distributions in material properties. Our emphasis remained on the estimation of the temperature distributions. We have developed general recommendations for designing ultrasonically segmented waveguides with the reduced influence of trailing echoes. Two of our waveguide designs were tested in the industry. The first waveguide was designed for insertion into a combustion zone of the utility-scale coal-fired power plant boiler. The second design allows the characterization of temperature distribution in the direction normal to the boiler’s water wall, a large heat exchanger converting the chemical energy released during combustion to the steam driving the electrical power generation turbines. These waveguides were designed to operate within a restrictive space of thermally insulated water wall and incorporate densely located echogenic features while combatting the influence of trailing echoes. The project has successfully demonstrated the feasibility of using the developed method for accurate, continuous, and robust temperature measurements in extreme environments of power generation and other industrial processes. It, therefore, has achieved its overarching goal of advancing the technology readiness level of the novel Ultrasound Measurements of Segmental Temperature Distribution (US-MSTD) method for real-time measurements of the temperature distribution and heat fluxes closer to commercial availability, developing a prototype multipoint measurement system, and validating its performance on coal-fired utility boilers. The success of this project was achieved in collaboration with the power generator, Rocky Mountain Power, and set the stage for the transfer of this technology from the laboratory to the industry.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2013

Phase II Nevada Water Resources Data, Modeling, and Visualization (DMV) Center (Final Report)

Water is unquestionably a critical resource throughout the United States. In the semi-arid west -- an area stressed by increase in human population and sprawl of the built environment -- water is the most important limiting resource. Crucially, science must understand factors that affect availability and distribution of water. To sustain growing consumptive demand, science needs to translate understanding into reliable and robust predictions of availability under weather conditions that could be average but might be extreme. These predictions are needed to support current and long-term planning. Similar to the role of weather forecast and climate prediction, water prediction over short and long temporal scales can contribute to resource strategy, governmental policy and municipal infrastructure decisions, which are arguably tied to the natural variability and unnatural change to climate. Change in seasonal and annual temperature, precipitation, snowmelt, and runoff affect the distribution of water over large temporal and spatial scales, which impact the risk of flooding and the groundwater recharge. Anthropogenic influences and impacts increase the complexity and urgency of the challenge. The goal of this project has been to develop a decision support framework of data acquisition, digital modeling, and 3D visualization. This integrated framework consists of tools for compiling, discovering and projecting our understanding of processes that control the availability and distribution of water. The framework is intended to support the analysis of the complex interactions between processes that affect water supply, from controlled availability to either scarcity or deluge. The developed framework enables DRI to promote excellence in water resource management, particularly within the Lake Tahoe basin. In principle, this framework could be replicated for other watersheds throughout the United States. Phase II of this project builds upon the research conducted during Phase I, in which the hydrologic framework was investigated and the development initiated. Phase II concentrates on practical implementation of the earlier work but emphasizes applications to the hydrology of the Lake Tahoe basin. Phase 1 efforts have been refined and extended by creating a toolset for geographic information systems (GIS) that is usable for disparate types of geospatial and geo-referenced data. The toolset is intended to serve multiple users for a variety of applications. The web portal for internet access to hydrologic and remotely sensed product data, prototyped in Phase I, has been significantly enhanced. The portal provides high performance access to LANDSAT-derived data using techniques developed during the course of the project. The portal is interactive, and supports the geo-referenced display of hydrologic information derived from remotely sensed data, such as various vegetative indices used to calculate water consumption. The platform can serve both internal and external constituencies using inter-operating infrastructure that spans both sides of the DRI firewall. The platform is intended grow its supported data assets and to serve as a template for replication to other geographic areas. An unanticipated development during the project was the use of ArcGIS software on a new computer system, called the IBM PureSytems, and the parallel use of the systems for faster, more efficient image processing. Additional data, independent of the portal, was collected within the Sagehen basin and provides detailed information regarding the processes that control hydrologic responses within mountain watersheds. The newly collected data include elevation, evapotranspiration, energy balance and remotely sensed snow-pack data. A Lake Tahoe basin hydrologic model has been developed, in part to help predict the hydrologic impacts of climate change. The model couples both the surface and subsurface hydrology, with the two components having been independently calibrated. Results from the coupled simulations involving both surface water and groundwater processes show that it is possible to fairly accurately simulate lake effects and water budget variables over a wide range of dry and wet cycles in the historical record. The Lake Tahoe basin is representative of the hydrology, topography and climate throughout the Sierra Nevada Range, and the entire model development is prototypical of the efforts required to replicate the decision support framework to other locales. The Lake Tahoe model in particular, could allow water managers to evaluate more accurately components of the water budget (ET, runoff, groundwater, etc) and to answer important questions regarding water resources in northern Nevada. This report discusses the geographic scale and the hydrologic complexity of the calibrated model developed as part of this project, as well as simulation results for historical and future climate projects To enable human-driven data exploration and discovery, de novo software for a globalized rendering module that extends the capability of our evolving custom visualization engine from Phase I (called SMEngine) has been developed. The new rendering component, called Horizon, supports terrain rendering capable of displaying and interrogating both remotely sensed and modeled data. The development of Horizon necessitated adaptation of the visualization engine to allow extensible integration of components such as the global rendering module and support for associated features. The resulting software is general in its GIS capability, but a specific Lake Tahoe visualization application suitable for immersive decision support in the DRIVE6 virtual reality facility has been developed. During the development, various features to enhance the value of the visualization experience were explored, including the use of hyperspectral image overlays. An over-arching goal of the visualization aspect of the project has been to develop and demonstrate the CAVE (CAVE Automatic Virtual Environment) as a practical tool for hydrologic research.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Andra's strategy and approach for operational safety of French underground facility Cigeo - 15127

According to the French Act on radioactive waste of 28 June 2006, Andra shall design a reversible repository. In response to this demand, Andra is developing the industrial project namely 'Cigeo', a reversible geological disposal facility for HLW and ILW located in Meuse/Haute-Marne. The previous safety cases of 2005, 2009 and 2012 give a sound basis to assess Cigeo's safety both for the operational and post-closure periods. Regarding operational safety, in this new stage of the project, the challenging issues for the preparation of the safety case are the following: - To adapt the various regulatory frameworks (nuclear and non-nuclear) to the underground facility - To design the underground facility and handling equipment's to reduce at first risks in the underground facility as such radioactive particles release, gas explosion, fire and co-activity and limit their consequence. - To establish waste acceptance criteria to be fulfilled by waste producers in line with operational safety and design options. The objective of the paper is to present the experience of Andra in operation safety of the underground facility of Cigeo. Operational safety for Cigeo is assessed as much as possible according to the existing French regulations and guidance for nuclear facilities. Indeed, compared to existing nuclear facilities, a geological repository is a specific case due to the existence of underground facilities with particularities such as: - ventilation management in a large scale underground facility, - fire risk management. As an input for the industrial design of Cigeo for operation, Andra defined a fire guidance and a specific reference safety guidance, based on the adaptation of the French nuclear regulatory texts for and when feasible to mines and tunnels regulatory texts and on its own experience gained through safety operational reports since 2005 and their reviews by the Safety Authority. - underground co-activity of nuclear operation with construction works. According to the common 'defense-in depth' principle for nuclear facilities, these guidelines for the industrial design of Cigeo for operation consider the successive levels of defense of: - Preventing the risk and its spreading by design and construction; - Detecting incidents and early fighting by design and operation dispositions (detection and control systems, survey procedure); - Controlling incidents and limiting of their consequences by safeguarding systems, specific procedures. At that stage, design options for Cigeo constitute an adequate response to the operational safety functions and requirements: - Two levels of containment are set up: the first one is ensured by the waste package, the second one is ensured from the surface facility to the disposal vaults by the transfer cask during the transfer of waste packages in the disposal vaults by the disposal vault itself and a nuclear ventilation with HEPA filter; - Favorable options for fire risk prevention and mitigation: transport system minimizing heat load (cable car for the transfer from the surface, electric transfer engines), twin access tunnels to ease fire-fighting and evacuation...; - Permanent complete physical separation of nuclear zone and construction zone (including ventilation systems). In practice, operation safety assessment of Cigeo, designed following the aforesaid reference safety guidelines, follows a common risk analysis (internal aggressions such as auxiliary losses, chemical and toxic risks, fall or collision, fire, human factors and external aggressions such as earthquake, air traffic, flooding) with the following steps: - Identification of the major risks and the design basis scenarios that have to be considered for dimensioning of the installations and the safety devices; - On the basis of these different situations, those who will have to be quantified are identified; one or more representative and envelop situations are chosen in order to evaluate robustness of the installation. Quantitative evaluation of these situations permits to: - identify the consequences on man, environment and installation, and in particular to gain confidence in the maintaining of the safety functions; - identify or define the technic and/or organisational dispositions classified as 'important elements for protection' (IEP); - Situations beyond dimensioning permit to verify the robustness of the installation. They permit, on one hand to identify possible complementary material or organisational dispositions; on the other hand, to define the 'hard core' i.e. structures, systems and components that permit to maintain the confinement function of radioactive substance. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Open Architecture for Cost Savings in Advanced Nuclear Reactors

Recently, nuclear power plant build projects in the West have run over budget due to high capital costs and schedule overruns. Compared to other sources of energy, nuclear power plants have higher capital costs. Reactors are often different at every site, resulting in a lack of standardization. Nuclear is expected to compete with other low carbon sources of energy which have lower capital costs making it essential for nuclear to develop ways of reducing costs. Strategies such as standardization, learning rates, modularization, and schedule reduction in advanced reactors can reduce nuclear costs by about 40%. Standardization as a way of cutting capital costs has been explored even in large nuclear power plants. Standardization of certain plant components can result in lower component and installation costs and higher learning from experience. Standardization can be achieved by adopting a criterion of key performance indicators and general design principles for a specific system or component such as the balance of plant. Modularization allows the construction of certain components of SMRs in a factory, which saves time, increases productivity, and encourages higher learning rates. Production learning decreases the time and the cost related to an activity. The potential for modularized components of advanced reactors to be manufactured in factories makes it conducive to achieving higher learning rates. Developing large-capacity nuclear programs through sequential builds cultivates a higher learning rate, which in effect may reduce schedule overruns. Open architecture has been identified as a way to drive standardization among advanced reactor designs and result in cost savings. Open architecture (OA) is defined as a design enabling a diverse supply chain by defining and publishing requirements of systems or equipment in functional and/or interface terms, utilizing technical standards in widespread use. Currently, the nuclear industry’s approach is to use closed architecture, making most designs proprietary. However, collaboration between various advanced reactor vendors and suppliers utilizing the concept of open architecture can result in modular and standardized architecture of subsystems or subcomponents of a nuclear power plant. Completely standardizing nuclear power plants may be impossible, however, certain common subsystems amongst the various reactor designs could be standardized and/or access a wider supply chain and leverage existing learning from other sectors. Open architecture will save time and allocate resources to the parts of the plants that have the most unique features. A key advantage of open architecture is its ability to improve production learning across advanced reactors (AR) types in the industry, by providing and utilizing the same kind of component. Sodium fast reactor (SFR), High Temperature Gas Reactor (HTGR) and Molten Salt Reactor (MSR) are the advanced reactors considered for this project. This paper aims to determine the cost savings in advanced reactor programs due to open architecture learning rate. This work is an extension of work done on light water reactor small modular reactors; the cost methodology was utilized to investigate the impact of open architecture on advanced reactors with a particular focus on sodium fast reactors. The cost data on sodium fast reactors used in the model presented the most adequate information required for the analysis.

Advanced Nuclear Reactors↗