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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The Multi-Plume Eddy-Diffusivity/Mass-Flux (EDMF) Unified Parameterization: Stratocumulus and the Transition to Cumulus Boundary Layers

The primary objective of this project is to mitigate inaccuracies and biases in subtropical boundary layer clouds, particularly in oceanic upwelling regions. Our approach began with developing a novel unified boundary layer and convection parameterization, utilizing the multi-plume Eddy-Diffusivity/Mass-Flux (EDMF) framework. We evaluated this advanced stochastic multi-plume EDMF parameterization in an independent single-column model (SCM), benchmarking it against Large-Eddy Simulation (LES) reference data and satellite observations. This version of the EDMF is designed to seamlessly represent a continuum of convective processes, from dry and cloudy boundary layer convection to deep moist convection. We progressed by integrating the stochastic multi-plume EDMF scheme into the Simple Cloud-Resolving E3SM (Energy Exascale Earth System Model) Atmosphere model (SCREAM), coupling it with the SHOC (Simplified Higher-Order Closure) turbulence and convection scheme. This combined approach was then evaluated against LES reference data for both maritime and continental shallow convection within the E3SM SCM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Next Generation System Analysis Model: Recently Added Features and Future Plans

To better enable informed decision-making regarding the back-end of the nuclear fuel cycle, the Integrated Waste Management System (IWMS) program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the development and application of system analysis tools capable of analyzing various system options for the management of spent nuclear fuel (SNF) and high-level radioactive waste (HLW).With these tools, IWMS architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool expressly designed to be capable of modeling features within various IWMS architectures. NGSAM imports data from Oak Ridge National Laboratory (ORNL)’s unified database (e.g., historic assembly information, thermal profiles for assembly heat, and at-reactor dry storage loadings) to ensure that each simulation initializes with a realistic representation of the state of commercial SNF in the U.S. Recent major enhancements implemented into NGSAM in the period since NGSAM was last presented at the WM2019 conference include: • Tracking of railroad escort car acquisition and buffer car acquisition • The addition of heavy haul truck (HHT) and barge routes for some sites, as well as support for user-defined inter-modal routes • Updates to the logic that checks the transportation cask thermal limit maps prior to package transport • An allocation method that predicts when reactor sites would pack assemblies from their spent fuel pools for dry storage, and prioritizes shipments directly from the pools of those reactor sites in the preceding periods (before the predicted loadings to dry storage), thus reducing the number of casks loaded into dry storage at reactor sites • The addition of “reactor site family” operational limits to restrict the number of loads of SNF taken from the pool and from dry storage at a given reactor site each year • Added support for multiple canister loading map options and packages with multiple compatible transportation overpacks • Updates to the handling of non-commercial SNF, including a new database that contains data to support the updates • Updates to allow analysis of hypothetical scenarios which include repackaging at reactor sites, e.g., for possible comparative analysis with other scenarios • Implementation of additional output reports, or modification of existing ones • The ability to generate and implement user edits via the NGSAM website • The ability to model loading SNF from pool storage at an interim storage facility (ISF) into dry storage at the ISF • The ability to model consolidating SNF from different existing storage containers at a DOE site into the same DOE standard canister • The ability to model transferring SNF casks from one transportation mode to another, e.g., from HHT to rail, referred to as transloading. These new features have improved NGSAM capabilities and users’ experience with the model. Preliminary NGSAM requirements for modeling advanced reactor fuels, reprocessing, treatment, and conditioning were considered, and this paper describes them at a high level. Other nuclear fuel cycle system analysis tools developed under sponsorship of DOE-NE, like the VISION code developed at Idaho National Laboratory, might be better suited for initial high-level analysis of those technologies and advanced fuel cycles. As technologies are developed and system concepts evolve, NGSAM could provide value by providing more detailed modeling of transport, storage, and disposal of spent fuel and wastes from advanced reactors and advanced fuel cycles at the fuel element and waste container level.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Modified Closures in Monte Carlo Algorithms for Diffusive Binary Stochastic Media Transport Problems

In a stochastic medium, the material properties at a given spatial location are known only statistically. The most common approach to solving particle transport problems involving binary stochastic media (BSM) is to use the atomic mix approximation in which the transport problem is solved using homogenized (volume-averaged) material properties. A common deterministic model developed for solving BSM particle transport problems is the Levermore-Pomraning (LP) model. Zimmerman and Adams proposed a Monte Carlo algorithm (Algorithm A) that solves the LP equations and another Monte Carlo algorithm (Algorithm B) that locally preserves the sampled material realization; we refer to these Monte Carlo algorithms as the LP and LPLRP (LP local realization preserving) algorithms, respectively. One-dimensional (1D) planar geometry benchmark studies have shown that the LPLRP algorithm is often significantly more accurate than the LP algorithm for problems with an incident angular flux as well as for problems with an interior source. The LPLRP algorithm implementation in these benchmark comparisons made explicit use of the one-dimensional nature of the problem. The LP model is derived by assuming an 'upwind' closure in the coupling term relating the two materials in a binary stochastic medium. Su and Pomraning developed a modified form of this closure by considering the small correlation length limit and requiring the modified closure to produce the correct exponential decay for a source-free half-line albedo problem in rod geometry. They concluded that the modified closure is generally not inferior to the LP closure and in some cases is significantly better. Brantley investigated the use of the Su-Pomraning (SP) closure in the Monte Carlo LP algorithm (LP-SP) for the suite of benchmark problems and concluded that 1) the LP-SP algorithm was somewhat more accurate overall than the LP algorithm and somewhat less accurate overall than the LPLRP algorithm for an incident angular flux benchmark suite, and 2) the LP-SP algorithm was generally the least accurate of the algorithms for an interior source benchmark suite. Larsen et al. performed an asymptotic analysis of the transport equation in 1D planar geometry for the situation in which the physical system is 1) a random binary stochastic medium with material macroscopic total cross sections and mean slab width values of O(1) or smaller and 2) optically thick with weak absorption and sources at each spatial point and therefore globally diffusive. The asymptotic analysis demonstrates that, under these assumptions, the transport equation limits to the conventional diffusion equation with atomically-mixed (volume-averaged) material properties. Larsen et al. also demonstrate that, under these same assumptions, the LP equations asymptotically limit to an atomically-mixed diffusion equation with a diffusion coefficient that is too large, leading to an unphysical flattening of the ensemble-averaged scalar flux distribution. Vasques and Yadav recently performed an asymptotic analysis of an adjusted Levermore-Pomraning closure in which the Markovian transition functions are rescaled such that the equations asymptotically limit to the correct atomically-mixed diffusion equation; we refer to this model as LP-VY. In this paper, we demonstrate that the adjusted LP closure proposed by Vasques and Yadav is a special case of the SP closure obtained by assuming that the absorption cross sections in the two materials are equal. We further demonstrate that the Su-Pomraning closure has the correct asymptotic limit for the diffusive physical system and is therefore an appropriate closure for these problems. We also describe how to incorporate these various closures into the Monte Carlo LP and LPLRP particle transport algorithms, and we present numerical results comparing the accuracy of the Monte Carlo LP, LP-VY, LP-SP, LPLRP, and LPLRP-SP algorithms for the set of diffusive benchmark problems. We demonstrated that the SP closure has the correct asymptotic limit for the diffusive physical system under investigation in this paper and that the VY closure is a special case of the SP closure obtained by assuming equal absorption in the two materials. Both of these closures are readily implemented in the Monte Carlo LP and LPLRP algorithms for particle transport in BSM. Through numerical comparisons to a diffusive benchmark suite, we confirmed that 1) the LP and LPLRP algorithms do not limit to the appropriate diffusion solution and 2) the LP-VY, LP-SP, and LPLRP-SP algorithms limit to the appropriate diffusion solution and are of comparable accuracy. The LPLRP algorithm has been shown to be generally more accurate than the LP algorithm for non-diffusive problems. However, the numerical results in this paper indicate that the LPLRP algorithm does not limit to the correct diffusion equation for the asymptotic limit under consideration. The work in this paper demonstrates that the SP algorithm does limit to the correct diffusion equation for the asymptotic limit considered. Future work will investigate the possibility of whether the LPLRP-SP algorithm is accurate for both diffusive and non-diffusive problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

CMIP6-based Multi-model Hydroclimate Projection over the Conterminous US

We present a suite of high-resolution downscaled hydro-climate projections over the conterminous United States (CONUS) based on a six-member General Climate Model (GCM) ensemble from the Coupled Models Intercomparison Project phase 6 (CMIP6). The CMIP6 GCMs are downscaled using two different downscaling approaches (statistical-based DBCCA & dynamical-based RegCM) based on two meteorological reference observations (Daymet & Livneh), and then fed to two calibrated hydrologic models (VIC & PRMS) to simulate projected future hydrologic responses. Each ensemble member covers 1980–2019 in the historic period and 2020–2059 in the near-term future period under the high-end (SSP585) emission scenario. Major variables such as daily maximum temperature (tmax), daily minimum temperature (tmin), daily total precipitation (prcp), daily average wind speed (wind), and daily total runoff (runoff) at 1/24° (~4 km) spatial resolution across the CONUS are provided through this data portal. This dataset is derived to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). Further details of this dataset can be referred to Kao et al. (2022) and Rastogi et al. (2022).

13 HYDRO ENERGY↗
DOE OSTI2015

Dynamics of cylindrical converging shock waves interacting with aerodynamic obstacle arrays

Cylindrical converging shock waves interacting with an array of aerodynamic obstacles are investigated numerically for diverse shock strengths and for different obstacle configurations in air in standard conditions. The considered number of obstacles N is 4, 6, 8, 16, and 24. Obstacles are lenticular airfoils with thickness-to-chord ratios t/c of 0.07, 0.14, and 0.21. The distances of the airfoil leading edge from the shock focus point (r{sub LE})/(r{sub LE}{sup ref}) are 1, 2, and 2.5, where r{sub LE}{sup ref}=7 is the dimensionless reference distance from the origin. Considered impinging shock Mach numbers M{sub s} are 2.2, 2.7, and 3.2 at the reference distance from the origin. The reference experimental configuration (N=8,t/c =0.14,r{sub LE}=7,M{sub s}=2.7) was proposed by Kjellander et al. [“Thermal radiation from a converging shock implosion,” Phys. Fluids 22, 046102 (2010)]. Numerical results compare fairly well to available one-dimensional models for shock propagation and to available experimental results in the reference configuration. Local reflection types are in good agreement with the classical criteria for planar shock waves. The main shock reshaping patterns are identified and their dependence on the shock strength and obstacle configuration is exposed. In particular, different shock patterns are observed after the leading edge reflection, which results in polygonal shock wave with N, 2N, 3N, and 4N sides. The largest temperature peak at the origin is obtained for the 8- and the 16-obstacle configurations and for the smallest thickness to length ratio, 0.07, located at distance from the origin of 2r{sub LE}{sup ref}. In terms of compression efficiency at the origin, the 16-obstacle configuration is found to perform slightly better than the reference 8-obstacle configuration—with an efficiency increase of about 2%-3%, which is well within the model accuracy—thus confirming the goodness of the obstacle arrangement proposed by Kjellander and collaborators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Many Molecular Properties from One Kernel in Chemical Space

We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical space to sample over all training molecules. Corresponding molecular reference properties provided, they enable the instantaneous generation of ML models which can systematically be improved through the addition of more data. This idea is exemplified for single kernel based modeling of internal energy, enthalpy, free energy, heat capacity, polarizability, electronic spread, zero-point vibrational energy, energies of frontier orbitals, HOMOLUMO gap, and the highest fundamental vibrational wavenumber. Models of these properties are trained and tested using 112 kilo organic molecules of similar size. Resulting models are discussed as well as the kernels’ use for generating and using other property models.

Ramakrishnan, Raghunathan↗
DOE OSTI2022

Model predictive control for active insulation in building envelopes

Active insulation systems (AISs) refer to building envelopes with insulation materials that can change their thermal conductivity and are coupled with thermal mass to reduce building energy consumption and peak power. In this research, a novel optimal control approach is proposed to evaluate the maximum theoretical energy and cost-saving potential of AISs. A time-varying model predictive control (TV-MPC) controller was used to optimally select the AIS mode and simultaneously determine the operation of the heating, ventilation and air conditioning (HVAC) system so that the maximum saving potential of the entire system can be realized. To comprehensively evaluate the power shifting flexibility of AISs, two optimization objectives—minimizing weekly electric energy consumption and minimizing weekly electricity cost—were considered. The summer season simulation results show that under the first objective, more than 50% electric and thermal energy was saved when the upper boundary of the indoor air temperature was set to 25 °C. Furthermore under the second optimization objective, 38% of the cost was saved. It can be expected that the developed approach can be easily applied to multiple types of AISs with different mechanisms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Compaction of crushed salt for safe containment – overview of the KOMPASS project

Abstract. In Germany, rock salt formations are possible host rock candidates for a repository for heat-emitting radioactive waste. The safety concept of a repository in salt bases on a multibarrier system consisting mainly of the geological barrier salt and geotechnical seals ensuring safe containment. Crushed salt will be used for backfilling of cavities and sealing measures in drifts and shafts due to its favourable properties and its easy availability (mined-off material). The creep of the rock salt leads to crushed salt compaction with time. Thereby, the crushed salts' porosity is reduced from the initial porosity of 30 %–40 % to a value comparable to the porosity of undisturbed rock salt (≤1 %). In such low porosity ranges, technical impermeability is assumed. The compaction behaviour of crushed salt is rather complex and involves several coupled THM processes (Kröhn et al., 2017; Hansen et al., 2014). It is influenced by internal properties like humidity and grain size distribution, as well as boundary conditions such as temperature, compaction rate or stress state. However, the current process understanding has some important gaps referring to the material behaviour, experimental database and numerical modelling. It needs to be extended and validated, especially in the low porosity range. The objective of the KOMPASS project was development of methods and strategies for the reduction of deficits in the prediction of crushed salt compaction leading to an improvement of the prognosis quality. Key results are as follows (KOMPASS Phase 1, 2020): selection of an easily available and permanently producible synthetic crushed salt mixture, acting as a reference material for generic investigations; development and proof of different techniques for producing pre-compacted samples for further investigations; establishment of a tool of microstructure investigation methods to demonstrate the comparability of grain structures of pre-compacted samples with in-situ compacted material for future investigations; execution of various laboratory experiments using pre-compacted samples, e.g. long-term creep tests which deliver reliable information about time- and stress-dependent compaction behaviour; development of a complex experimental investigation strategy to derive necessary model parameters considering individual functional dependencies. Its technical feasibility was successfully verified; benchmarking with various existing numerical models using datasets from three different triaxial long-term tests. The result was not entirely satisfactory; however, the number of influencing factors is small and further validation work has to be done. Overall, the KOMPASS project has made significant progress in the approaches to solving the outstanding question, building the basis for further investigations.

Friedenberg, Larissa↗
DOE OSTI2022

Assessment of BISON capabilities for component-level prediction of tritium transport in fusion and fission applications

Here we assessed the hydrogen migration and redistribution model implemented in the BISON fuel performance code for component-level tritium transport applications in fusion and fission example scenarios. We developed BISON models of an ITER heat exchanger, light water reactor fuel cladding, and a fluoride salt cooled high temperature reactor heat exchanger. Reasonable agreement between reported values in reference studies and BISON predictions demonstrated the ability of the BISON models to predict tritium transport behavior through steel materials. Next, sensitivity and uncertainty analysis was used to understand key parameter sensitivities within the BISON model for evaluation of tritium migration and redistribution. . The sensitivity analysis showed that the diffusivity activation energy was the most important parameter and that the heat of transport was the least important parameter for tritium migration in steels. Overall, the capabilities of the BISON code for component level modeling of tritium transport are promising.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Evaluations of high-resolution dynamically downscaled ensembles over the contiguous United States

This study uses Weather Research and Forecast (WRF) model to evaluate the performance of six dynamical downscaled decadal historical simulations with 12-km resolution for a large domain (7200 x 6180 km) that covers most of North America. The initial and boundary conditions are from three global climate models (GCMs) and one reanalysis data. The GCMs employed in this study are the Geophysical Fluid Dynamics Laboratory Earth System Model with Generalized Ocean Layer Dynamics component, Community Climate System Model, version 4, and the Hadley Centre Global Environment Model, version 2-Earth System. The reanalysis data is from the National Centers for Environmental Prediction-US. Department of Energy Reanalysis II. We analyze the effects of bias correcting, the lateral boundary conditions and the effects of spectral nudging. We evaluate the model performance for seven surface variables and four upper atmospheric variables based on their climatology and extremes for seven subregions across the United States. The results indicate that the simulation’s performance depends on both location and the features/variable being tested. We find that the use of bias correction and/or nudging is beneficial in many situations, but employing these when running the RCM is not always an improvement when compared to the reference data. The use of an ensemble mean and median leads to a better performance in measuring the climatology, while it is significantly biased for the extremes, showing much larger differences than individual GCM driven model simulations from the reference data. This study provides a comprehensive evaluation of these historical model runs in order to make informed decisions when making future projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Validation of an integrated modeling framework for investigating 3D plasma responses in tokamak plasmas

As contemporary experimental tokamaks are pushed toward reactor-relevant operation, they provide essential testbeds for demonstrating and exploring ELM control strategies for deployment in future fusion pilot plants. Accurate predictions of full plasma responses are essential to guide and optimize these demonstrations. This paper introduces and validates an integrated modeling framework over a historical range of DIII-D operational space. The integrated modeling framework uses only scalar plasma parameters and optional reference boundary to self-consistently and flexibly scan through tokamak operational space and estimate the corresponding ELM-suppression relevant plasma response over 3D coil phase space. The framework generates tightly converged equilibria that satisfy a target set of plasma parameters (I p , β N , l i ), with kinetic profiles constrained by an EPED(NN)-computed pedestal and empirical core model. The plasma response of these modeled equilibria is calculated with GPEC. Validated against 55 distinct DIII-D equilibria, the framework consistently reproduces experimentally constrained equilibrium pressure, q, and other representative profiles using the time-varying information from only evolving scalar plasma parameters; plasma response validation is performed for the n=3 perturbation. In particular, the plasma response of a DIII-D discharge scanning q 95 in search of ELM suppression windows is quantitatively reproduced. By accurately reproducing experimental equilibria and plasma responses across wide parameter variation, the framework supports potential for synthetic parameter scans in key operational, stability, and plasma response dimensions to investigate RMP ELM-suppression experiments and inform predictive RMP scenario optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Near-Term Reliability and Resilience (NTRR) (Final Report)

The Near-Term Reliability and Resiliency (NTRR) was awarded in December 2020 as an inter-lab project to examine the reliability and resilience of the electricity grid and natural gas transportation availability. The project builds on studies conducted by The North American Electric Reliability Corporation (NERC), the U.S. Department of Energy (DOE), and other non-governmental research and operational focused on reliability and resilience analyses challenges. The research was conceived to address near-term scenarios (within 10 years), when many local and regional policy transitions could begin to impact grid reliability, resilience, and supporting infrastructure availability. To integrate the natural gas interdependency, the team began with the generating capacity and demand projections from the 2020 NERC Long-Term Reliability Assessment and the Bulk Electric System (BES) transmission topologies defined in the Western Electricity Coordinating Council (WECC) Anchor Data Set, Eastern Interconnection Reliability Assessment Group Multi-Regional Modeling Working Group (ERAG/MMWG) Data Set, the team calculated baseline regional power sector gas demands from present electricity delivery year through the end of delivery year 2030/31 by applying security constrained economic dispatch. This demand was compiled along with demand projections for regional residential, commercial, and industrial natural gas demands from the most recent Energy Information Administration (EIA) Annual Energy Outlook Reference Case into Deloitte’s MarketBuilder® North American Gas Model. Through the application of these demands, MarketBuilder® was projected the topology of natural gas flows in the natural gas pipeline network across the interconnected North American system along with regional natural gas prices that may be seen by market participants in future years Additionally, contingencies and sensitivities focused on the built models of the Eastern Interconnection (EI) and Western Interconnection (WI). They address challenges from the following with the outcomes being an identification of performance under the extreme conditions and an identification of potential grid weaknesses that should be addressed to mitigate the reduced performance and improve the resilience and reliability of the specific regions as well as the National Grid: • Weather events including extreme heat, extreme cold, high wind, no wind, wind and solar forecasting errors, and wildfires. • Gas availability, factoring in supply disruption (contractual and physical), seasonal availability constraints, and infrastructure limitations; and • Transmission availability and congestion.

03 NATURAL GAS↗
DOE OSTI2016

OpenSHMEM-UCX: Evaluation of UCX for Implementing OpenSHMEM Programming Model, In: OpenSHMEM 2016: OpenSHMEM and Related Technologies. Enhancing OpenSHMEM for Hybrid Environments

The OpenSHMEM reference implementation was developed towards the goal of developing an open source and high-performing OpenSHMEM implementation. To achieve portability and performance across various networks, the OpenSHMEM reference implementation uses GASNet and UCCS for network operations. Recently, new network layers have emerged with the promise of providing high-performance, scalability, and portability for HPC applications. In this paper, we implement the OpenSHMEM reference implementation to use the UCX framework for network operations. Then, we evaluate its performance and scalability on Cray XK systems to understand UCX’s suitability for developing the OpenSHMEM programming model. Further, we develop a benchmark called SHOMS for evaluating the OpenSHMEM implementation. Our experimental results show that OpenSHMEM-UCX outperforms the vendor supplied OpenSHMEM implementation in most cases on the Cray XK system by up to 40% with respect to message rate and up to 70% for the execution of application kernels.

Computer Science↗
DOE OSTI2013

Self-shielding models of MICROX-2 code

The MICROX-2 is a transport theory code that solves for the neutron slowing-down and thermalization equations of a two-region lattice cell. In the previous study, a new fine-group cross section library of the MICROX-2 was generated and tested against reference calculations and measurement data. In this study, existing physics models of the MICROX-2 are reviewed and updated to improve the physics calculation performance of the MICROX-2 code, including the resonance self-shielding model and spatial self-shielding factor. The updated self-shielding models have been verified through a series of benchmark calculations against the Monte Carlo code, using homogeneous and pin cell models selected for this study. The results have shown that the updates of the self-shielding factor calculation model are correct and improve the physics calculation accuracy even though the magnitude of error reduction is relatively small. Compared to the existing models, the updates reduced the prediction error of the infinite multiplication factor by approximately 0.1 % and 0.2% for the homogeneous and pin cell models, respectively, considered in this study. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T–n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T–n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T–n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SILICATE COMPOSITION OF THE INTERSTELLAR MEDIUM

The composition of silicate dust in the diffuse interstellar medium and in protoplanetary disks around young stars informs our understanding of the processing and evolution of the dust grains leading up to planet formation. An analysis of the well-known 9.7 μ m feature indicates that small amorphous silicate grains represent a significant fraction of interstellar dust and are also major components of protoplanetary disks. However, this feature is typically modeled assuming amorphous silicate dust of olivine and pyroxene stoichiometries. Here, we analyze interstellar dust with models of silicate dust that include non-stoichiometric amorphous silicate grains. Modeling the optical depth along lines of sight toward the extinguished objects Cyg OB2 No. 12 and ζ Ophiuchi, we find evidence for interstellar amorphous silicate dust with stoichiometry intermediate between olivine and pyroxene, which we simply refer to as “polivene.” Finally, we compare these results to models of silicate emission from the Trapezium and protoplanetary disks in Taurus.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Query relaxation for portable brick-based applications

Semantic metadata standards pave the way for interoperability by providing building operators and application developers with common schemes to describe building resources. Applications can query building metadata models to retrieve the set of entities and relationships they need to operate, instead of hard-coding references to specific points and objects from the underlying data sources. Currently, querying such models requires the developer to be very specific when formulating queries in order to obtain meaningful answers (or any answer). The developer is inevitably expected to be familiar with the systems and components of the buildings being queried, as well as the schema used to represent them. The variety of buildings - both in the composition of their subsystems and in how they happen to be modeled - means that the developer will need to use multiple queries in order to retrieve necessary results. This is complex, time-consuming and error-prone. To address this limitation, we investigate query relaxation as a technique to facilitate discovery of meaningful building resources in a collection of ontology-based buildings data. We evaluate our query relaxation approach over a set of Brick models and demonstrate its use in the context of real-world building applications.

Brick↗
DOE OSTI2022

Historical and Future Extreme Event Indices for the Colorado River Basin

Extremes events are occurring more frequently and are projected to increase in the future. This data set includes extreme event indices that were generated for the Colorado River basin using data from the Variable Infiltration Capacity hydrologic model. VIC simulations were run using six CMIP5 earth system models (ESMs), two different time periods, (historical, 1970-1999) and future (2070-2099), and for one Representative Concentration Pathway (RCP 8.5). ESMs available are MPI-ESM-LR, MIROC-ESM, IPSL-CM5A-LR, GFDL-ESM2M, and GFDL-ESM2G. The different indicators include temperature (min/max, freezing days, heating days), precipitation (dry days, max), runoff (min, max), soil moisture (min, max), evapotranspiration (max), snow water equivalent (SWE, max), wind speeds (max), and pressure (min). Detailed information on the indicators, file names, and how they were calculated is included in the README.txt document. Data sets were used to calculate results are in related references Bennett et al. 2020 and Talsma et al. 2021. Details on the VIC model configuration is described in related references Bennett et al. 2018 and Bennett et al. 2017.

54 ENVIRONMENTAL SCIENCES↗