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DOE OSTI2015

Global sensitivity analysis, probabilistic calibration, and predictive assessment for the data assimilation linked ecosystem carbon model

In this paper we propose a probabilistic framework for an uncertainty quantification (UQ) study of a carbon cycle model and focus on the comparison between steady-state and transient simulation setups. A global sensitivity analysis (GSA) study indicates the parameters and parameter couplings that are important at different times of the year for quantities of interest (QoIs) obtained with the data assimilation linked ecosystem carbon (DALEC) model. We then employ a Bayesian approach and a statistical model error term to calibrate the parameters of DALEC using net ecosystem exchange (NEE) observations at the Harvard Forest site. The calibration results are employed in the second part of the paper to assess the predictive skill of the model via posterior predictive checks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Cross-correlation of SPT-3G D1 CMB lensing and DES Y3 galaxy lensing

Measurements of the weak lensing of galaxies and of the cosmic microwave background (CMB) provide direct probes of the cosmic matter density field, but the two observables are sensitive to different spatial scales, redshift ranges, and survey systematics. Their cross-correlation thus enables consistency checks of the theoretical model and of potential systematics in either dataset. We present measurements of the cross-correlation between CMB lensing and cosmic shear over $\sim$1,300 deg$^2$ of the sky using the SPT-3G D1 CMB lensing maps and the Dark Energy Survey Year 3 (DES Y3) shear catalogs. For the first time, we measure this cross-correlation at high significance ($\sim 14σ$) when using a polarization-only CMB lensing reconstruction that is expected to be robust against biases induced by extragalactic foregrounds. We test a variety of other CMB lensing estimators that include temperature information and exhibit different tradeoffs between foreground biases and noise, as well as a shear sample that consists of blue, star-forming galaxies and has been shown to be less impacted by galaxy intrinsic alignments. Assuming $Λ$CDM and marginalizing over uncertainties in intrinsic alignments, baryonic feedback, and various nuisance parameters, we obtain a constraint on the amplitude of matter clustering $S_8 \equiv σ_8 \sqrt{Ω_m / 0.3} = 0.833^{+0.047}_{-0.061}$, consistent with both the primary CMB results from Planck and shear-only results from DES Y3. By combining our measurement with Planck, we find mild constraints on the astrophysical processes that impact the cross-correlation. We obtain a constraint on the intrinsic alignment amplitude of the DES sample that is competitive with that from shear-only analyses, and we find a lower limit on the strength of baryonic feedback.

Ouellette, A. [Illinois U., Urbana] (ORCID:0000000↗

DOE OSTI2024

Calibration verification for stochastic agent-based disease spread models

Accurate disease spread modeling is crucial for identifying the severity of outbreaks and planning effective mitigation efforts. To be reliable when applied to new outbreaks, model calibration techniques must be robust. However, current methods frequently forgo calibration verification (a stand-alone process evaluating the calibration procedure) and instead use overall model validation (a process comparing calibrated model results to data) to check calibration processes, which may conceal errors in calibration. In this work, we develop a stochastic agent-based disease spread model to act as a testing environment as we test two calibration methods using simulation-based calibration, which is a synthetic data calibration verification method. The first calibration method is a Bayesian inference approach using an empirically-constructed likelihood and Markov chain Monte Carlo (MCMC) sampling, while the second method is a likelihood-free approach using approximate Bayesian computation (ABC). Simulation-based calibration suggests that there are challenges with the empirical likelihood calculation used in the first calibration method in this context. These issues are alleviated in the ABC approach. Despite these challenges, we note that the first calibration method performs well in a synthetic data model validation test similar to those common in disease spread modeling literature. We conclude that stand-alone calibration verification using synthetic data may benefit epidemiological researchers in identifying model calibration challenges that may be difficult to identify with other commonly used model validation techniques.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Summary of FY15 Results of Benchmark Modeling Activities

Sandia is participating in the third phase of and is a contributing partner to a U.S.- German “Joint Project” entitled “Comparison of current constitutive models and simulation procedures on the basis of model calculations of the thermo-mechanical behavior and healing of rock salt.” The first goal of the project is to check the ability of numerical modeling tools to correctly describe the relevant deformation phenomena in rock salt under various influences. Achieving this goal will lead to increased confidence in the results of numerical simulations related to the secure storage of radioactive wastes in rock salt, thereby enhancing the acceptance of the results. These results may ultimately be used to make various assertions regarding both the stability analysis of an underground repository in salt, during the operating phase, and the long-term integrity of the geological barrier against the release of harmful substances into the biosphere, in the post-operating phase. Among the numerical modeling tools required to address this are constitutive models that are used in computer simulations for the description of the thermal, mechanical, and hydraulic behavior of the host rock under various influences and for the long-term prediction of this behavior into the future. A second goal of the project is to investigate and demonstrate the possibilities for further potential development and improvement of these constitutive models. This report summarizes the efforts undertaken during FY15 in support of this international U.S.-German benchmark initiative.

58 GEOSCIENCES↗

DOE OSTI2014

Results from the US-German Benchmark Initiative for FY14

Sandia recently joined the third phase of and is a contributing partner to a U.S.-German “Joint Project” entitled “Comparison of current constitutive models and simulation procedures on the basis of model calculations of the thermo-mechanical behavior and healing of rock salt.” The first goal of the project is to check the ability of numerical modeling tools to correctly describe the relevant deformation phenomena in rock salt under various influences. Achieving this goal will lead to increased confidence in the results of numerical simulations related to the secure storage of radioactive wastes in rock salt, thereby enhancing the acceptance of the results. These results may ultimately be used to make various assertions regarding both the stability analysis of an underground repository in salt during the operating phase and the long-term integrity of the geological barrier against the release of harmful substances into the biosphere in the post-operating phase. Among the numerical modeling tools are constitutive models that are used in computer simulations for the description of the thermal, mechanical, and hydraulic behavior of the host rock under various influences and for the long-term prediction of this behavior into the future. A second goal of the project is to investigate and demonstrate the possibilities for further potential development and improvement of these constitutive models. This report summarizes the efforts undertaken during FY14 in support of these international benchmark calculations of field experiments.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

EXOPLANET CHARACTERIZATION BY PROXY: A TRANSITING 2.15 R{sub Circled-Plus} PLANET NEAR THE HABITABLE ZONE OF THE LATE K DWARF KEPLER-61

We present the validation and characterization of Kepler-61b: a 2.15 R{sub Circled-Plus} planet orbiting near the inner edge of the habitable zone of a low-mass star. Our characterization of the host star Kepler-61 is based upon a comparison with a set of spectroscopically similar stars with directly measured radii and temperatures. We apply a stellar prior drawn from the weighted mean of these properties, in tandem with the Kepler photometry, to infer a planetary radius for Kepler-61b of 2.15 {+-} 0.13 R{sub Circled-Plus} and an equilibrium temperature of 273 {+-} 13 K (given its period of 59.87756 {+-} 0.00020 days and assuming a planetary albedo of 0.3). The technique of leveraging the physical properties of nearby ''proxy'' stars allows for an independent check on stellar characterization via the traditional measurements with stellar spectra and evolutionary models. In this case, such a check had implications for the putative habitability of Kepler-61b: the planet is 10% warmer and larger than inferred from K-band spectral characterization. From the Kepler photometry, we estimate a stellar rotation period of 36 days, which implies a stellar age of >1 Gyr. We summarize the evidence for the planetary nature of the Kepler-61 transit signal, which we conclude is 30,000 times more likely to be due to a planet than a blend scenario. Finally, we discuss possible compositions for Kepler-61b with a comparison to theoretical models as well as to known exoplanets with similar radii and dynamically measured masses.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

A comprehensive framework for validating simulation models of power system equipment using terminal measurements

Accurate simulation of power-plants is essential to the planning and operation of modern power grids. The current methods used to periodically check power-plant simulation models have many open questions about their limitations and accuracy. The research in this project explored using Monte-Carlo Experimentation (MCE) as a means for answering these important questions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

Experimental study of the γ p → π 0 η p reaction with the A2 setup at the Mainz Microtron

Here, the data available from the A2 Collaboration at MAMI were analyzed to select the γp → π 0 ηp reaction on an event-by-event basis, which allows for partial-wave analyses of three-body final states to obtain more reliable results, compared to fits to measured distributions. These data provide the world’s best statistical accuracy in the energy range from threshold to E γ = 1.45 GeV, allowing a finer energy binning in the measurement of all observables needed for understanding the reaction dynamics. The results obtained for the measured observables are compared to existing models, and the impact from the new data is checked by the fit with the revised Mainz model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Revisiting dark energy models using differential ages of galaxies

In this work, we use a test based on the differential ages of galaxies for distinguishing the dark energy models. As proposed by Jimenez and Loeb in [1], relative ages of galaxies can be used to put constraints on various cosmological parameters. In the same vein, we reconstruct H {sub 0} {sub dt} / dz and its derivative ( H {sub 0} {sub d} {sup 2} {sup t} / dz {sup 2}) using a model independent technique called non-parametric smoothing . Basically, dt / dz is the change in the age of the object as a function of redshift which is directly linked with the Hubble parameter. Hence for reconstruction of this quantity, we use the most recent H ( z ) data. Further, we calculate H {sub 0} {sub dt} / dz and its derivative for several models like Phantom, Einstein de Sitter (EdS), ΛCDM, Chevallier-Polarski-Linder (CPL) parametrization, Jassal-Bagla-Padmanabhan (JBP) parametrization and Feng-Shen-Li-Li (FSLL) parametrization. We check the consistency of these models with the results of reconstruction obtained in a model independent way from the data. It is observed that H {sub 0} {sub dt} / dz as a tool is not able to distinguish between the ΛCDM, CPL, JBP and FSLL parametrizations but, as expected, EdS and Phantom models show noticeable deviation from the reconstructed results. Further, the derivative of H {sub 0} {sub dt} / dz for various dark energy models is more sensitive at low redshift. It is found that the FSLL model is not consistent with the reconstructed results, however, the ΛCDM model is in concordance with the 3σ region of the reconstruction at redshift z ≥ 0.3.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Collision-induced Raman scattering by rare-gas atoms: The isotropic spectrum of Ne–Ne and its mean polarizability

We report the room-temperature isotropic collision-induced light scattering spectrum of Ne–Ne over a wide interval of Raman shifts, and we compare it with the only available experimental spectrum for that system as well as with spectra calculated quantum-mechanically with the employ of advanced ab initio-computed data for the incremental mean polarizability. The spectral range previously limited to 170 cm{sup −1} is now extended to 485 cm{sup −1} allowing us to successfully solve the inverse-scattering problem toward an analytic model for the mean polarizability that perfectly matches our measurements. We also report the depolarization ratio of the scattering process, lingering over the usefulness of this property for more stringent checks between the various polarizability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Effective-medium model of wire metamaterials in the problems of radiative heat transfer

In the present work, we check the applicability of the effective medium model (EMM) to the problems of radiative heat transfer (RHT) through so-called wire metamaterials (WMMs)—composites comprising parallel arrays of metal nanowires. It is explained why this problem is so important for the development of prospective thermophotovoltaic (TPV) systems. Previous studies of the applicability of EMM for WMMs were targeted by the imaging applications of WMMs. The analogous study referring to the transfer of radiative heat is a separate problem that deserves extended investigations. We show that WMMs with practically realizable design parameters transmit the radiative heat as effectively homogeneous media. Existing EMM is an adequate tool for qualitative prediction of the magnitude of transferred radiative heat and of its effective frequency band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

A Quantitative Model for the Prediction of Sooting Tendency from Molecular Structure

Particulate matter emissions negatively affect public health and global climate, yet newer fuel-efficient gasoline direct injection engines tend to produce more soot than their port-fuel injection counterparts. Fortunately, the search for sustainable biomass-based fuel blendstocks provides an opportunity to develop fuels that suppress soot formation in more efficient engine designs. However, as emissions tests are experimentally cumbersome and the search space for potential bioblendstocks is vast, new techniques are needed to estimate the sooting tendency of a diverse range of compounds. In this study, we develop a quantitative structure-activity relationship (QSAR) model of sooting tendency based on the experimental yield sooting index (YSI), which ranks molecules on a scale from n-hexane, 0, to benzene, 100. The model includes a rigorously defined applicability domain, and the predictive performance is checked using both internal and external validation. Model predictions for compounds in the external test set had a median absolute error of ~3 YSI units. An investigation of compounds that are poorly predicted by the model lends new insight into the complex mechanisms governing soot formation. Predictive models of soot formation can therefore be expected to play an increasingly important role in the screening and development of next-generation biofuels.

09 BIOMASS FUELS↗

DOE OSTI2024

IDAES-PSE 2.5.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.5.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New diagnostics check for near-parallel variables and constraints. New diagnostics tools for identifying causes of infeasibility in models. New example for creating a custom model of a liquid-liquid extractor unit operation. Bug Fixes Fixed bug in Gibbs reactor that caused it to appear to have additional spurious degrees of freedom. Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Testing and Robustness Deployed the IDAES Diagnostics Toolbox to confirm that there are no structural or numerical issues in the core model libraries. Additional robustness tests for core model, and some associated improvements in the converge tester class. Fixed a number of issues that were causing unexpected warnings to be emitted during testing. Deprecations and Removals Removed examples for RIPE tool which has not been supported for a number of releases.

AS↗

DOE OSTI2019

Novel Radiometry for In-Pipe Robotic Inspection of Holdup Deposits in Gaseous Diffusion Piping - 19503

This paper details the first complete, DOE approved, deployed and operational radiometry for robotic nondestructive assay (NDA) of holdup deposits in gaseous diffusion piping. Some features, like peak-finding, Compton correction, detector efficiency, and material properties are characteristic of typical manual methods. Most features are specific to in-pipe robotic deployment. These include in-motion radiometry, self-determined location, geometric modeling of thick deposits, bounding of self-attenuation thickness and auto-checking of replicate measurements. Significant are the means for determining all the properties, equations, and constants for automatically computing and displaying all the quantities, uncertainties and information needed for NDA reporting, analysis, and review. Earlier work by this team demonstrated rudimentary but convincing robotic in-pipe NDA of holdup deposits in pipes. Cold testing with high-enrichment mat sources and hot tests with low U-235 loadings together succeeded to exhibit convincing proof-of-principle. This research-grade radiometry implementation lacked accurate odometry, efficiency calibration, high-fidelity detector modeling, attenuation modeling, forward geometric modeling, auto-segmenting, uncertainty modeling, replicate checking, deconvolution and much more. This work explains the technical basis behind robotic in-pipe NDA. It includes discussion of a new method for modeling of self-attenuation using in-pipe deposit geometry information, detail of the method's total measurement uncertainty, and explanation of calibration methods and results. Beyond development of automation-specific radiometric elements, the paper highlights analyses, testing, and technical bases specific to and supportive of the methodology. Examples include collimation characterization, detector efficiency determination, auto-calibration methodology, and odometric replicate-checking. Results of this methodology are formalized in a DOE EM Technical Basis Document, implemented in software, formally verified in review and acceptance testing and proceduralized as a means for D and D NDA at the Portsmouth enrichment facility. Measurement of U-235 quantity is a well-known cost and schedule driver in D and D of every defunct gaseous diffusion enrichment facility in the world. The radiometry methodologies and results detailed in this paper were the high hurdles. Having established the technical basis for this automated NDA, the opportunity is to apply this to many sizes and robot forms for addressing holdup deposit NDA throughout the D and D community. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

Population of anatomically variable 4D XCAT adult phantoms for imaging research and optimization

Purpose: The authors previously developed the 4D extended cardiac-torso (XCAT) phantom for multimodality imaging research. The XCAT consisted of highly detailed whole-body models for the standard male and female adult, including the cardiac and respiratory motions. In this work, the authors extend the XCAT beyond these reference anatomies by developing a series of anatomically variable 4D XCAT adult phantoms for imaging research, the first library of 4D computational phantoms. Methods: The initial anatomy of each phantom was based on chest-abdomen-pelvis computed tomography data from normal patients obtained from the Duke University database. The major organs and structures for each phantom were segmented from the corresponding data and defined using nonuniform rational B-spline surfaces. To complete the body, the authors manually added on the head, arms, and legs using the original XCAT adult male and female anatomies. The structures were scaled to best match the age and anatomy of the patient. A multichannel large deformation diffeomorphic metric mapping algorithm was then used to calculate the transform from the template XCAT phantom (male or female) to the target patient model. The transform was applied to the template XCAT to fill in any unsegmented structures within the target phantom and to implement the 4D cardiac and respiratory models in the new anatomy. Each new phantom was refined by checking for anatomical accuracy via inspection of the models. Results: Using these methods, the authors created a series of computerized phantoms with thousands of anatomical structures and modeling cardiac and respiratory motions. The database consists of 58 (35 male and 23 female) anatomically variable phantoms in total. Like the original XCAT, these phantoms can be combined with existing simulation packages to simulate realistic imaging data. Each new phantom contains parameterized models for the anatomy and the cardiac and respiratory motions and can, therefore, serve as a jumping point from which to create an unlimited number of 3D and 4D variations for imaging research. Conclusions: A population of phantoms that includes a range of anatomical variations representative of the public at large is needed to more closely mimic a clinical study or trial. The series of anatomically variable phantoms developed in this work provide a valuable resource for investigating 3D and 4D imaging devices and the effects of anatomy and motion in imaging. Combined with Monte Carlo simulation programs, the phantoms also provide a valuable tool to investigate patient-specific dose and image quality, and optimization for adults undergoing imaging procedures.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Resource Analysis for Deep Direct-Use Feasibility Study in East Texas

The National Renewable Energy Laboratory, Southern Methodist University Geothermal Laboratory, Eastman Chemical, Turbine Air Systems, and the Electric Power Research Institute are evaluating the feasibility of using geothermal heat to improve the efficiency of natural gas power plants. The area of interest is the Eastman Chemical plant in Longview, Texas, which is on the northwestern margin of the Sabine Uplift. The study is focused on determining the potential for a geothermal reservoir within a 10 km radius of the site as defined by data from existing geological studies and cross-sections within the depths of 2,100 to 3,400 meters. Wells within a 20 km radius are included for broader geological comparison to determine the heat flow, temperature-at-depth, and oil and gas field porosity and permeability. The geothermal reservoir model is based on the multiple formation top data sources, published literature data, and well log interpretations within the 10 km radius. Area thickness estimates, reservoir extent bounding parameters, potential flow rates, and temperatures are combined to calculate a reservoir productivity index and develop a reservoir production model. Historical fluid volumes production data are used as an independent check for the reservoir productivity index and production model results. The reservoir parameters calculated here are being used for the surface engineering model to determine the economic viability of using geothermal fluids for a deep direct use application at this site. The data files are submitted as separate workbooks in 'content model' format, including: Well Fluid Production, Heat Flow, and Geologic Reservoir.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Institutional Transformation Version 2.5 Modeling and Planning.

Reducing the resource consumption and emissions of large institutions is an important step toward a sustainable future. Sandia National Laboratories' (SNL) Institutional Transformation (IX) project vision is to provide tools that enable planners to make well-informed decisions concerning sustainability, resource conservation, and emissions reduction across multiple sectors. The building sector has been the primary focus so far because it is the largest consumer of resources for SNL. The IX building module allows users to define the evolution of many buildings over time. The module has been created so that it can be generally applied to any set of DOE-2 ( http://doe2.com ) building models that have been altered to include parameters and expressions required by energy conservation measures (ECM). Once building models have been appropriately prepared, they are checked into a Microsoft Access (r) database. Each building can be represented by many models. This enables the capability to keep a continuous record of models in the past, which are replaced with different models as changes occur to the building. In addition to this, the building module has the capability to apply climate scenarios through applying different weather files to each simulation year. Once the database has been configured, a user interface in Microsoft Excel (r) is used to create scenarios with one or more ECMs. The capability to include central utility buildings (CUBs) that service more than one building with chilled water has been developed. A utility has been created that joins multiple building models into a single model. After using the utility, several manual steps are required to complete the process. Once this CUB model has been created, the individual contributions of each building are still tracked through meters. Currently, 120 building models from SNL's New Mexico and California campuses have been created. This includes all buildings at SNL greater than 10,000 sq. ft., representing 80% of the energy consumption at SNL. SNL has been able to leverage this model to estimate energy savings potential of many competing ECMs. The results helped high level decision makers to create energy reduction goals for SNL. These resources also have multiple applications for use of the models as individual buildings. In addition to the building module, a solar module built in Powersim Studio (r) allows planners to evaluate the potential photovoltaic (PV) energy generation potential for flat plate PV, concentrating solar PV, and concentration solar thermal technologies at multiple sites across SNL's New Mexico campus. Development of the IX modeling framework was a unique collaborative effort among planners and engineers in SNL's facilities division; scientists and computer modelers in SNL's research and development division; faculty from Arizona State University; and energy modelers from Bridger and Paxton Consulting Engineers Incorporated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

Interaction of a weak shock wave with a discontinuous heavy-gas cylinder

The interaction between a cylindrical inhomogeneity and a weak planar shock wave is investigated experimentally and numerically, and special attention is given to the wave patterns and vortex dynamics in this scenario. A soap-film technique is realized to generate a well-controlled discontinuous cylinder (SF{sub 6} surrounded by air) with no supports or wires in the shock-tube experiment. The symmetric evolving interfaces and few disturbance waves are observed in a high-speed schlieren photography. Numerical simulations are also carried out for a detailed analysis. The refracted shock wave inside the cylinder is perturbed by the diffracted shock waves and divided into three branches. When these shock branches collide, the shock focusing occurs. A nonlinear model is then proposed to elucidate effects of the wave patterns on the evolution of the cylinder. A distinct vortex pair is gradually developing during the shock-cylinder interaction. The numerical results show that a low pressure region appears at the vortex core. Subsequently, the ambient fluid is entrained into the vortices which are expanding at the same time. Based on the relation between the vortex motion and the circulation, several theoretical models of circulation in the literature are then checked by the experimental and numerical results. Most of these theoretical circulation models provide a reasonably good prediction of the vortex motion in the present configuration.

42 ENGINEERING↗