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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 OSTI2019

Pygmy resonances: what’s in a name?

The centroid, width and percentage of energy weighted sum rule of dipole resonances can be strongly affected by dynamical fluctuations and static deformations of the nuclear surface, deformations and fluctuations which, in turn, depend on pairing, and thus on Cooper pairs. Because of angular momentum conservation, such insight is restricted, to lowest order, to fluctuations/deformations of quadrupole and monopole type. The latter being closely connected with the neutron (excess) skin and thus with soft dipole modes. From the values ( N - Z)/ A ≈ 0.18, 0.21, and 0.45 for the nuclei 122 Sn, 208 Pb, and 11 Li, it is expected that the latter system, which is weakly bound by pairing effects (spatially extended single Cooper pair and odd proton acting as spectator), constitutes an attractive laboratory to study the properties of soft E 1-modes and thus of isospin nuclear deformation. From the calculation of the full dipole response function in QRPA, discretizing the continuum in a spherical box of radius of 40 fm, one finds a GDR with centroid E x ≈ 24 MeV, width Γ ≈11 MeV and carrying 90% of the EWSR, and a low-lying collective resonance characterized by E X = 0.75 MeV, Γ = 0.5 MeV and 6.2% EWSR. The wave function of the latter resonance is built out of about fifteen components (both protons and neutrons), typical of a collective mode. The transition densities indicate this soft E 1 - mode to be generated by surface density oscillation of the neutron (halo) skin (Δ r np ≈ 1.71 fm) relative to an approximately isospin-saturated core. Through a detailed study of the full dipole response of 11 Li we will draw a comparison between the soft E 1 - mode of this halo nucleus and the PDR of heavy stable nuclei, pointing to the physical similarities and also to the basic differences.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

A Scaling Study of Microbially-Enhanced Methane Production From Coal (Mecbm): Optimizing Nutrient Delivery For Maximized Methane Production

Microbially-enhanced coalbed methane (MECBM) recovery is a novel method to stimulate gas production in CBM reservoirs. We first develop suitable nutrient recipes for native coals from sites each in the Illinois Basin and in the San Juan Basin. The optimal concentrations for statistically significant parameters are identified and the methane yields at laboratory scale are obtained (Part I & II). We then demonstrate the importance of replicating truly in-situ conditions for bio- gasification studies by investigating methane productivity in a core holder simulating in-situ conditions. Based on the experimental results, the resulting gas production correlates positively with the permeability of the samples. We examine the deliverability of engineered microbial solutions to promote coal bioconversion in coals and demonstrate that greater than milli-darcy permeability is required under in-situ stress conditions (Part III). This constraint is supplemented by imaging and a fractal-based characterization approach to evaluate changes in the physical properties of coal due to bio-gasification. High resolution SEM imaging is used to observe swelling of the coal matrix with sub-micron wide continuous pores observed to persist even after microbial treatment (IV). We explore the potential of generating, propping-open and sustaining the functionality of hydraulic fractures in coal using different fracturing fluids (Part V). The alteration of the nano-pore structure due to MECBM treatment is examined by using small angle X-ray scattering (SAXS) to define the in-situ porosity evolution as a proxy to infer permeability evolution (Part VI). Coupled hydro-mechanical and bio-gasification modeling is applied to determine the effectiveness of nutrient delivery by hydraulic fracturing and its field implementation. Compared with both the unstimulated and hydro-shear-dilated cases of the natural fracture network, hydraulic fracturing demonstrates a significant improvement to enhance nutrient delivery. A preliminary analysis of field-scale methane yield is completed with consideration of the combined influence of permeability evolution, solute transport and microbial growth (Part VII). Developing nutrient solutions for Illinois Basin and San Juan Basin (Task 2): To enhance methane release from coal through bio-gasification, suitable nutrient solutions are needed to stimulate microbial activities toward coal depolymerization and conversion to biogas. Specific for bituminous coal in the Illinois basin, a nutrient recipe that can be used to enhance coal bio- gasification in situ is developed. Based on our previous experience working with Illinois coal and the characteristics of the formation water and the indigenous microbial community, four parameters, Fe powder, methanol, ethanol, and trace minerals are optimized through using a Box-Behnken design. The optimal condition predicted by the models is: Fe-powder at 74 mM, methanol at 97.91 mM, ethanol at 100 mM, and trace minerals at 100%. Under these conditions, the predicted methane yield and content is 1,417.35 ft 3 /ton and 80.7%, respectively. These results are then validated by experimental studies. In addition, each added component is evaluated in terms of its contribution to methane generated. Specifically, the role of coal in the bio-gasification process is studied against two other solid materials. Experimental data from different solid matrices prove that coal is indeed degraded by the studied microbial community.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Co-Extrusion of Dissimilar Aluminum Alloys via Shear-Assisted Processing and Extrusion

Bimetallic tubes are used when a component requires more than one performance requirement, for instance, strength/creep resistance and oxidation/corrosion resistance. Shear-assisted processing and extrusion (ShAPE) can be used to fabricate extrudates that are comparable or superior in performance relative to conventionally manufactured extrudates. For the first time, ShAPE has been successfully employed in producing bimetallic Al tubing consisting of 6061 and 7075 Al alloys. Both light and electron microscopy techniques were used to investigate the integrity of the tubes, especially the interface between the core and cladding of the bimetallic tubes. Void-free bimetallic tubes were produced using ShAPE. Quantification of tube integrity was carried out with tensile testing under as-extruded and post-aged conditions. All the bimetallic tubes in the as-extruded samples exhibited uniform elongation above 5% with good tensile strength. Key insights such as material flow during bimetallic tube extrusion were obtained from the characterization of remnant billet and simulation results from a smoothed particle hydrodynamics model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Estimating total attenuation using Rayleigh targets at cloud top: applications in multilayer and mixed-phase clouds observed by ground-based multifrequency radars

At millimeter wavelengths, attenuation by hydrometeors, such as liquid droplets or large snowflakes, is generally not negligible. When using multifrequency ground-based radar measurements, it is common practice to use the Rayleigh targets at cloud top as a reference in order to derive attenuation-corrected reflectivities and meaningful dual-frequency ratios (DFRs). By capitalizing on this idea, this study describes a new quality-controlled approach that aims at identifying regions of cloud where particle growth is negligible. The core of the method is the identification of a “Rayleigh plateau”, i.e., a large enough region near cloud top where the vertical gradient of DFR remains small. By analyzing co-located Ka–W band radar and microwave radiometer (MWR) observations taken at two European sites under various meteorological conditions, it is shown how the resulting estimates of differential path-integrated attenuation (ΔPIA) can be used to characterize hydrometeor properties. When the ΔPIA is predominantly produced by cloud liquid droplets, this technique alone can provide accurate estimates of the liquid water path. When combined with MWR observations, this methodology paves the way towards profiling the cloud liquid water, quality-flagging the MWR retrieval for rain and drizzle contamination, and/or estimating the snow differential attenuation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Crustal structure of Mars from gravity and topography

Mars Orbiter Laser Altimeter (MOLA) topography and gravity models from 5 years of Mars Global Surveyor (MGS) spacecraft tracking provide a window into the structure of the Martian crust and upper mantle. We apply a finite-amplitude terrain correction assuming uniform crustal density and additional corrections for the anomalous densities of the polar caps, the major volcanos, and the hydrostatic flattening of the core. A nonlinear inversion for Moho relief yields a crustal thickness model that obeys a plausible power law and resolves features as small as 300 km wavelength. On the basis of petrological and geophysical constraints, we invoke a mantle density contrast of 600 kg m-3; with this assumption, the Isidis and Hellas gravity anomalies constrain the global mean crustal thickness to be >45 km. The crust is characterized by a degree 1 structure that is several times larger than any higher degree harmonic component, representing the geophysical manifestation of the planet's hemispheric dichotomy. It corresponds to a distinction between modal crustal thicknesses of 32 km and 58 km in the northern and southern hemispheres, respectively. The Tharsis rise and Hellas annulus represent the strongest components in the degree 2 crustal thickness structure. A uniform highland crustal thickness suggests a single mechanism for its formation, with subsequent modification by the Hellas impact, erosion, and the volcanic construction of Tharsis. The largest surviving lowland impact, Utopia, post-dated formation of the crustal dichotomy. Its crustal structure is preserved, making it unlikely that the northern crust was subsequently thinned by internal processes.

Neumann, G. A.↗
NASA NTRS2012

GPM Mission Overview and U.S. Science Status

The Global Precipitation Measurement (GPM) Mission is an international satellite mission to unify and advance precipitation measurements from a constellation of research and operational sensors to provide "next-generation" precipitation products [1-2]. Water is fundamental to life on Earth. Knowing where and how much rain and snow falls globally is vital to understanding how weather and climate impact both our environment and Earth's water and energy cycles, including effects on agriculture, fresh water availability, and responses to natural disasters. Since rainfall and snowfall vary greatly from place to place and over time, satellites can provide more uniform observations of rain and snow around the globe than ground instruments, especially in areas where surface measurements are difficult. Relative to current global rainfall products, GPM data products will be characterized by: (l) more accurate instantaneous precipitation measurements (especially for light rain and cold-season solid precipitation), (2) more frequent sampling by an expanded constellation of domestic and international microwave radiometers including operational humidity sounders, (3) intercalibrated microwave brightness temperatures from constellation radiometers within a unified framework, and (4) physical-based precipitation retrievals from constellation radiometers using a common a priori cloud/hydrometeor database derived from GPM Core sensor measurements. The cornerstone of the GPM mission is the deployment of a Core Observatory in a unique 65 non-Sun-synchronous orbit to serve as a physics observatory and a reference standard to unify precipitation measurements by a constellation of dedicated and operational passive microwave sensors. The design of the GPM Core Observatory is an advancement of the Tropical Rainfall Measuring Mission (TRMM)'s highly successful rain-sensing package. The Core Observatory will carry a Ku/Ka-band Dual-frequency Precipitation Radar (DPR) and a multichannel (l0-183 GHz) GPM Microwave Radiometer (GMI). Since light rain and falling snow account for a significant fraction of precipitation occurrence in middle and high latitudes, the GPM instruments extend the capabilities of the TRMM sensors to detect falling snow, measure light rain, and provide, for the first time, quantitative estimates of microphysical properties of precipitation particles. The combined use of DPR and GMI measurements will place greater constraints on possible solutions to radiometer retrievals to improve the accuracy and consistency of precipitation retrievals from all constellation radiometers. The GMI uses 13 different microwave channels to observe energy from the different types of precipitation through clouds for estimating everything from heavy to light rain and for detecting falling snow. As the satellite passes over Earth, the GMI constantly scans a region 885 kilometers across. The Ball Aerospace and Technology Corporation built the GMI under contract with NASA Goddard Space Flight Center. The DPR provides three-dimensional information about precipitation particles derived from reflected energy by these particles at different heights within the cloud system. The two frequencies of the DPR also allow the radar to infer the sizes of precipitation particles and offer insights into a storm's physical characteristics. The Ka-band frequen~y scans across a region of 125 kilometers and is nested within the wider scan of the Ku-band frequency of 245 kilometers. The Japan Aerospace and Exploration Agency (JAXA) and Japan's National Institute of Information and Communications Technology (NICT) built the DPR. The Core Observatory satellite will fly at an altitude of 253 miles (407 kilometers) in a non-Sun-synchronous orbit that covers the Earth from 65 S to 65 N - from about the Antarctic Circle to the Arctic Circle. The GPM Core Observatory is being developed and tested at NASA Goddard Space Flight Center. Once complete, a Japanese H-lIA rocket will carry thPM Core Observatory into orbit from Tanegashima Island, Japan in 2014. The GPM constellation is envisioned to comprise 8 or more microwave sensors provided by partners, including both conical imagers and cross-track sounders. GPM is currently a partnership between NASA and the Japan Aerospace Exploration Agency (JAXA). Additional partnerships are under development to include microwave radiometers on the French-Indian Megha-Tropiques satellite and U.S. Defense Meteorological Satellite Program (DMSP) satellites, as well as humidity sounders or precipitation sensors on operational satellites such as the National Polar-orbiting Operational Environmental Satellite System (NPOESS) Preparatory Project (NPP), NOAA-NASA Joint Polar Satellite System (JPSS) satellites, European MetOp satellites, and DMSP follow-on sensors. In addition, data from Chinese and Russian microwave radiometers may be available through international cooperation under the auspices of the Committee on Earth Observation Satellites (CEOS) and Group on Earth Observations (GEO). GPM's next-generation global precipitation data will lead to scientific advances and societal benefits in the following areas: (1) Improved knowledge of the Earth's water cycle and its link to climate change (2) New insights into precipitation microphysics, storm structures and large-scale atmospheric processes (3) Better understanding of climate sensitivity and feedback processes (4) Extended capabilities in monitoring and predicting hurricanes and other extreme weather events (5) Improved forecasting capabilities for natural hazards, including floods, droughts and landslides. (6) Enhanced numerical prediction skills for weather and climate (7) Better agricultural crop forecasting and monitoring of freshwater resources. An overview of the GPM mission concept and science activities in the United States, together with an update on international collaborations in radiometer intercalibration and ground validation, will be presented.

Hou, Arthur Y.↗
DOE OSTI2017

Molecular Characterization of N-glycan Degradation and Transport in Streptococcus pneumoniae and Its Contribution to Virulence

The carbohydrate-rich coating of human tissues and cells provide a first point of contact for colonizing and invading bacteria. Commensurate with N-glycosylation being an abundant form of protein glycosylation that has critical functional roles in the host, some host-adapted bacteria possess the machinery to process N-linked glycans. The human pathogen Streptococcus pneumoniae depolymerizes complex N-glycans with enzymes that sequentially trim a complex N-glycan down to the Man 3 GlcNAc 2 core prior to the release of the glycan from the protein by endo-β-N-acetylglucosaminidase (EndoD), which cleaves between the two GlcNAc residues. Here we examine the capacity of S. pneumoniae to process high-mannose N-glycans and transport the products. Through biochemical and structural analyses we demonstrate that S. pneumoniae also possesses an α-(1,2)-mannosidase (SpGH92). This enzyme has the ability to trim the terminal α-(1,2)-linked mannose residues of high-mannose N-glycans to generate Man 5 GlcNAc 2 . Through this activity SpGH92 is able to produce a substrate for EndoD, which is not active on high-mannose glycans with α-(1,2)-linked mannose residues. Binding studies and X-ray crystallography show that NgtS, the solute binding protein of an ABC transporter (ABC NG ), is able to bind Man 5 GlcNAc, a product of EndoD activity, with high affinity. Finally, we evaluated the contribution of EndoD and ABC NG to growth of S. pneumoniae on a model N-glycosylated glycoprotein, and the contribution of these enzymes and SpGH92 to virulence in a mouse model. We found that both EndoD and ABC NG contribute to growth of S. pneumoniae, but that only SpGH92 and EndoD contribute to virulence. Therefore, N-glycan processing, but not transport of the released glycan, is required for full virulence in S. pneumoniae. To conclude, we synthesize our findings into a model of N-glycan processing by S. pneumoniae in which both complex and high-mannose N-glycans are targeted, and in which the two arms of this degradation pathway converge at ABC NG .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

DIII-D High Field Side Lower Hybrid Current Drive Experiment Overview

In preparation for high field side lower hybrid current drive (HFS LHCD) experiments in DIII-D, the HFS LHCD was to be commissioned and physics experiments commence once the system operated up to 300 kW for 0.5 s. The initial physics experiments sought to characterize coupling, wave propagation, and driven current measurements. In HFS LHCD first campaign, the maximum power was limited to <200 kW due to waveguide pressure leaks limiting the number of available modules and power per module. Here we summarize commissioning progress and initial physics observations. The HFS LHCD coupler was optimized for high qmin, DIII-D discharges where efficient off-axis current at r/a~0.6-0.8 is desired. The coupler n|| spectrum is peaked at 2.7 and is predicted to generate ~0.14 MA/MW coupled for 1.6 MW injected. In preparation, the HFS scrape-off layer density profile was characterized and found to have steeper profiles and lower fluctuation levels than the low field side. Furthermore, the HFS SOL density profile can be accurately predicted using global plasma quantities using machine learning. Thus far, one module has injected ~100 kW for 0.5 s with <5% reflected power. Nonthermal electrons have been observed on lower frequency channels of the electron cyclotron emission radiometer correlated with the LH power indicating core wave absorption. To avoid 30R neutral beam heat flux, a split launcher is proposed to avoid the high heat flux region while maintaining power spectrum and directivity.

Wukitch, Stephen J. [Massachusetts Inst. of Techno↗
DOE OSTI2016

Phosphate Speciation under Organic‐Acid‐Promoted Dissolution of Phosphorus‐Sorbed Ferrihydrite–Boehmite Mixtures: Implications For Soil Phosphorus

Core Ideas Phosphate speciation determines its bioavailability in soils. Phosphate molecular speciation changes occur upon organic‐acid‐promoted dissolution. Results imply that phosphate in acid soils preferentially associated with Fe(III) oxides. Organic‐acid‐promoted dissolution of phosphate is a primary mechanism for enhancing the bioavailability of sorbed, inorganic soil phosphate. Bioavailability of P is, however, dependent on its speciation. Hence, the main objective of this study was to characterize changes in phosphate speciation as a function of pH levels (4–8) during citrate‐promoted dissolution of phosphate adsorbed on ferrihydrite–boehmite mixtures using two different sizes of ferrihydrite. A combination of batch dissolution kinetics and P K‐X‐ray absorption near‐edge structure (XANES) spectroscopy was used. Trends in shifts of white‐line peak energy and full width at half maximum height of P K‐XANES spectra indicated that the phosphate bonding configuration on ferrihydrite–boehmite as single minerals and mineral mixtures was predominantly binuclear–bidentate complexes at pH levels of 4, 6, and 8. When citrate was added to the ferrihydrite–boehmite mixtures with bound phosphate (pH 4 and 6), phosphate was preferentially released from boehmite, resorbed onto ferrihydrite, and precipitated to form noncrystalline FePO 4 minerals. A reverse trend was observed at alkaline pH. These results suggest the potential for excessive P release in P‐enriched acidic soils during a redox event due to preferential association of P to Fe(III) phases.

Adam, Nadia↗
NASA NTRS1972

Excitation, response, and fatigue life estimation methods for the structural design of externally blown flaps

Means for predicting the fluctuating pressures acting on externally blown flap surfaces are developed on the basis of generalizations derived from non-dimensionalized empirical data. Approaches for estimation of the fatigue lives of skin-stringer and honeycomb-core sandwich flap structures are derived from vibration response analyses and panel fatigue data. Approximate expressions for fluctuating pressures, structural response, and fatigue life are combined to reveal the important parametric dependences. The two-dimensional equations of motion of multi-element flap systems are derived in general form, so that they can be specialized readily for any particular system. An introduction is presented of an approach to characterizing the excitation pressures and structural responses which makes use of space-time spectral concepts and promises to provide useful insights, as well as experimental and analytical savings.

Ungar, E. E.↗
NASA NTRS2019

A Giant Impact as the Likely Origin of Different Twins in the Kepler-107 Exoplanet System

Measures of exoplanet bulk densities indicate that small exoplanets with radius less than 3 Earth radii (R(sub ⊕)) range from low-density sub-Neptunes containing volatile elements to higher-density rocky planets with Earth-like or iron-rich (Mercury-like) compositions. Such astonishing diversity in observed small exoplanet compositions may be the product of different initial conditions of the planet-formation process or different evolutionary paths that altered the planetary properties after formation. Planet evolution may be especially affected by either photoevaporative mass loss induced by high stellar X-ray and extreme ultraviolet (XUV) flux or giant impacts. Although there is some evidence for the former, there are no unambiguous findings so far about the occurrence of giant impacts in an exoplanet system. Here, we characterize the two innermost planets of the compact and near-resonant system Kepler-107 (ref. 9). We show that they have nearly identical radii (about 1.5–1.6R(sub ⊕)), but the outer planet Kepler-107 c is more than twice as dense (about 12.6 g cm–3) as the innermost Kepler-107 b (about 5.3 g cm−3). In consequence, Kepler-107 c must have a larger iron core fraction than Kepler-107 b. This imbalance cannot be explained by the stellar XUV irradiation, which would conversely make the more-irradiated and less-massive planet Kepler-107 b denser than Kepler-107 c. Instead, the dissimilar densities are consistent with a giant impact event on Kepler-107 c that would have stripped off part of its silicate mantle. This hypothesis is supported by theoretical predictions from collisional mantle stripping, which match the mass and radius of Kepler-107 c.

Bonomo, Aldo S.↗
DOE OSTI2022

Irradiation Experiments and Thermal Analysis for Reactor System Design and Analysis at INL

Idaho National Laboratory (INL) is the nation's lead nuclear laboratory working to enhance reactor systems' safety, security, economics, and efficiency. Research and development (R&D) programs at INL support the current fleet of nuclear reactors for safer operation and newer reactors technology design, development, demonstration, and deployment. A major focus of INL's mission is the reactor system design and analysis supported by the irradiation experiments and thermal analysis of advanced and current-generation nuclear fuels and materials. The irradiation experiments and thermal analysis provide a deeper understanding of basic radiation damage processes that can determine the basis for performance improvements and verification of modeling assumptions. These experiments and analyses include experiment management: design, fabrication, characterization, irradiation, and post-irradiation examination. This research involves thermal, neutronic, and material investigation using the INL's Advanced Test Reactor (ATR) and Transient Reactor Test (TREAT) facilities. The results from these experiments and analysis are required to develop the regulatory basis for deploying new or modified fuels and materials. This seminar talk will also provide a general overview of the INL's research facilities, ongoing research programs, core capabilities, and opportunities for students and faculties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Insights into the sonochemical synthesis and properties of salt-free intrinsic plutonium colloids

Fundamental knowledge on intrinsic plutonium colloids is important for the prediction of plutonium behaviour in the geosphere and in engineered systems. The first synthetic route to obtain salt-free intrinsic plutonium colloids by ultrasonic treatment of PuO 2 suspensions in pure water is reported. Kinetics showed that both chemical and mechanical effects of ultrasound contribute to the mechanism of Pu colloid formation. In the first stage, fragmentation of initial PuO 2 particles provides larger surface contact between cavitation bubbles and solids. Furthermore, hydrogen formed during sonochemical water splitting enables reduction of Pu(IV) to more soluble Pu(III), which then re-oxidizes yielding Pu(IV) colloid. A comparative study of nanostructured PuO 2 and Pu colloids produced by sonochemical and hydrolytic methods, has been conducted using HRTEM, Pu LIII-edge XAS, and O K-edge NEXAFS/STXM. Characterization of Pu colloids revealed a correlation between the number of Pu-O and Pu-Pu contacts and the atomic surface-to-volume ratio of the PuO 2 nanoparticles. NEXAFS indicated that oxygen state in hydrolytic Pu colloid is influenced by hydrolysed Pu(IV) species to a greater extent than in sonochemical PuO 2 nanoparticles. In general, hydrolytic and sonochemical Pu colloids can be described as core-shell nanoparticles composed of quasi-stoichiometric PuO 2 cores and hydrolyzed Pu(IV) moieties at the surface shell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

X-ray spectroscopy is gaining a growing interest in the scientific community, as it represents a versatile and powerful experimental toolbox for probing the dynamics of both core and valence electronic excitations, nuclear motions and material structure, with element and site specificity. Among the various X-ray based techniques, near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, which investigates the energy and probability of resonant core-to-valence transitions, has started to be applied to organic molecules: a recent UV-pump X-ray probe time-resolved NEXAFS experiment [Wolf et al., Nat. Commun., 2017, 8, 1] has shown the capability of the technique to provide information about the ultrafast internal conversion between the bright ππ* and the dark nπ* electronic states of the nucleobase thymine. In the present contribution we introduce an accurate theoretical approach for the simulation of NEXAFS spectra of organic molecules, employing azobenzene as a test case. The electronic structure calculations, which provide both energy levels and transition probabilities of core-to-valence excitations, were here performed with a high level multiconfigurational method, the restricted active space self consistent field (RASSCF/RASPT2). GS- and nπ*-NEXAFS spectra were obtained on the top of key molecular geometries (as the optimized cis, trans and conical intersection(s) structures) as well as along the fundamental isomerization coordinates (namely, symmetric and asymmetric bendings of the phenyl rings, and torsion around the central dihedral). We eventually characterize and explain the origin of the simulated signals, highlighting the specific signatures that make it possible to follow the excited state evolution from the nπ* Franck–Condon point, towards the conical intersection(s).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Performance Evaluation of Gray-box and Machine Learning Models of a Thermal Energy Storage System with Active Insulation

An interior partition wall integrated with active thermal storage and a dynamic insulation system was built and then installed in an office building in Oak Ridge, Tennessee, TN. This smart wall, termed the Empower Wall, was equipped with embedded pipes in the building envelope core component and an additional pipe network enclosing rigid insulation to switch on and off the active insulation dynamically. The performance of the wall's contribution to cooling load reduction under different parameters has been investigated in previous publications. Aiming to be deployed into model predictive control and other optimization methods, simplified and reliable models for the developed wall and the room accommodating it are required. They are needed to characterize the properties and thermal response of both Empower Wall and building envelope, which form an essential component for accurate indoor temperature or cooling/heating demand prediction. In this study, simplified gray-box and regression models as well as machine learning model were developed and the performance of them were compared and analyzed.

Cui, Borui↗
DOE OSTI2020

SIERRA Low Mach Module: Fuego User Manual - Version 4.56

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

SIERRA Low Mach Module: Fuego Verification Manual - Version 4.54

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

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