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

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At least 109 records · Page 6

$K^{*0}$ production in $\text{Au} \times \text{Au}$ collisions at $\sqrt{s_{NN}} = 7.7$, 11.5, 14.5, 19.6, 27, and 39 GeV from the RHIC beam energy scan

We report the measurement of K *0 meson at midrapidity (|y|< 1.0) in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7, 11.5, 14.5, 19.6, 27 and 39 GeV collected by the STAR experiment during the RHIC beam energy scan (BES) program. The transverse momentum spectra, yield, and average transverse momentum of K *0 are presented as functions of collision centrality and beam energy. The K *0 /K yield ratios are presented for different collision centrality intervals and beam energies. The K *0 /K ratio in heavy-ion collisions are observed to be smaller than that in small system collisions (e+e and p+p). The K *0 /K ratio follows a similar centrality dependence to that observed in previous RHIC and LHC measurements. The data favor the scenario of the dominance of hadronic re-scattering over regeneration for K *0 production in the hadronic phase of the medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

𝐷-meson semileptonic decays to pseudoscalars from four-flavor lattice QCD

We present lattice-QCD calculations of the hadronic form factors for the semileptonic decays D → πℓν, D → Kℓν, and D s → Kℓν. Our calculation uses the highly improved staggered quark (HISQ) action for all valence and sea quarks and includes N f = 2 + 1 + 1 MILC ensembles with lattice spacings ranging from a ≈ 0.12 fm down to 0.042 fm. At most lattice spacings, an ensemble with physical-mass light quarks is included. The HISQ action allows all the quarks to be treated with the same relativistic light-quark action, allowing for nonperturbative renormalization using partial conservation of the vector current. We combine our results with experimental measurements of the differential decay rates to determine |V cd | D → π = 0.2238(11) Expt (15) QCD (04) EW (02) SIB [22] QED and |V cs | D → K = 0.9589 (23) Expt (40) QCD (15) EW (05) SIB [95] QED . This result for |V cd | is the most precise to date, with a lattice-QCD error that is, for the first time for the semileptonic extraction, at the same level as the experimental error. Using recent measurements from BES III, we also give the first-ever determination of |V cd | D s → K = 0.258(15) Expt (01) QCD [03] QED from D s → Klν. Our results also furnish new Standard Model calculations of the lepton flavor universality ratios $R$$^{D → π}_{μ/e}$ = 0.98671(17) QCD [500] QED , $R$$^{D → π}_{μ/e}$ = 0.97606(16) QCD [500] QED , and $R$$^{D → π}_{μ/e}$ = 0.98099(10) QCD [500] QED , which are consistent within 2σ with experimental measurements. Our extractions of |V cd | and |V cs |, when combined with a value for |V cb |, provide the most precise test of second-row Cabibbo-Kobayashi-Maskawa unitarity, finding agreement with unitarity at the level of one standard deviation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dynamic scaling of order parameter fluctuations in model B

Brookhaven National Laboratory has performed a dedicated set of experiments, called the Beam Energy Scan (BES), with the goal of location a possible critical point in the phase diagram of nuclear matter, This point is analogous to the endpoint of the liquid-gas phase transition in water, where the liquid phase corresponds to a phase of hadrons, and the gas phase to a plasma of quarks and gluons. In order to describe the data generated by these experiments we have studied numerical simulations of the stochastic diffusion equation with a conserved charge. Here, we focus on the dynamics in the vicinity of a critical point in the Ising universality class. The model we consider is expected to describe the critical dynamics near a possible QCD critical point if the coupling of the order parameter to the momentum density of the fluid can be neglected. The simulations are performed on a spatial lattice, and the time evolution is performed using a Metropolis algorithm. We determine the dynamical critical exponent z ≃ 3.972(2), which agrees with predictions of the epsilon expansion. We also study non-equilibrium sweeps of the reduced temperature and observe approximate Kibble-Zurek scaling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

High-order cumulants and correlation functions near the critical point from molecular dynamics

We present a systematic investigation of particle-number fluctuations in the crossover region near the critical end point of a first-order phase transition using molecular dynamics simulations of the classical Lennard-Jones fluid. We extend our prior studies to third- and fourth-order cumulants in both coordinate- and momentum-space acceptances and integrated correlation functions (factorial cumulants). We find that, even near the critical point, non-Gaussian cumulants equilibrate on timescales comparable to those of the second-order cumulants, but show stronger finite-size effects. The presence of interactions and of the critical point leads to strong deviations of the cumulants from the ideal-gas baseline in coordinate space; these deviations are expected to persist in momentum space in the presence of collective expansion. In particular, the kurtosis becomes strongly negative, κσ 2 ≪ − 1 , on the crossover side of the critical point. However, this signal is significantly diluted once an efficiency cut used to distinguish protons from baryons is applied, leading to |κσ 2 | ≲ 1 even in the presence of the critical point. We discuss our results in the context of ongoing measurements of proton-number cumulants in heavy-ion collisions in RHIC-BES-II.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Intelligent Hierarchical Resilient Operation of Distribution Systems: Implementation and Validation in a Power Hardware-in-the-Loop Simulation Testbed

This paper reports on the structure of a power hardware-in-the-loop (PHIL) simulation testbed that implements, tests, and validates a novel AI-based hierarchical resilient operation model for distribution systems. The testbed implements the central and distributed controllers of the hierarchical resilient operation model and integrates a Digital Real-Time Simulator (DRTS), protective relays, a Real-Time Automation Controller (RTAC), a Software Defined Network (SDN) switch, and a battery energy storage (BES) system. The testbed provides comprehensive real-time visualization and monitoring capability as an advanced situational awareness and operator interface solution. The IEEE 33-node system is used as a test case to test and validate the operation of the model in normal operation and recovery operation after major outages in a fully automated fashion.

Ganjkhani, Mehdi↗

Radiative three-body D -meson decays in and beyond the standard model

We study radiative charm decays D → P 1 P 2γ , P 1,2 = π, K in QCD factorization at leading order and within heavy hadron chiral perturbation theory. Branching ratios including resonance contributions are around ~10 –3 for the Cabibbo-favored modes into Kπγ and ~10 –5 for the singly Cabibbo-suppressed modes into π + π – γ,K + K – γ, and thus in reach of the flavor factories BES III and Belle II. Dalitz plots and forward–backward asymmetries reveal significant differences between the two QCD frameworks; such observables are therefore ideally suited for a data-driven identification of relevant decay mechanisms in the standard-model dominated D → Kπγ decays. This increases the potential to probe new physics with the D → π + π – γ and D → K + K – γ decays, which are sensitive to enhanced dipole operators. CP asymmetries are useful to test the SM and look for new physics in neutral |ΔC| = 1 transitions. Cuts in the Dalitz plot enhance the sensitivity to new physics due to the presence of both s- and t, u-channel intermediate resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An overview of new measurements of flow, chirality and vorticity from STAR experiment

In relativistic heavy-ion collisions, the properties of quark–gluon plasma (QGP) and complex dynamics of multi-scale processes in Quantum Chromodynamics (QCD) are studied by analyzing the final state produced particles in a variety of different ways. In these proceedings, we present an overview of new detailed measurements of flow, chirality and vorticity by the STAR experiment at Relativistic Heavy Ion Collider (RHIC). Furthermore, STAR’s future opportunities for the precision measurements on small systems, fixed-target (FXT) mode, and Beam Energy Scan (BES-II) program are discussed.

Physics↗

Enhanced Pedestal H-mode at low edge ion collisionality on NSTX

The Enhanced Pedestal (EP) H-mode regime is an attractive wide-pedestal ELM-free high-betap scenario for NSTX-U and next-step devices as it achieves enhanced energy confinement (H98y,2 > 1.5), large normalized pressure (betaN > 5) and significant bootstrap fraction (f_BS > 0.6) at I_p/B_T = 2 MA/T. This regime is realized when the edge ion collisionality becomes sufficiently small that a positive feedback interaction occurs between a reduction in the ion neoclassical energy transport and an increase in the particle transport from pressure-driven edge instabilities. EP H-mode was most often observed as a transition following a large ELM in conditions with low edge neutral recycling. It is hypothesized that the onset of pressure-driven instabilities prior to the full recovery of the neutral density leads to a temporary period with elevated ion temperature gradient that triggers the transition to EP H-mode. Linear CGYRO and M3D-C1 calculations are compared to beam emission spectroscopy (BES) and magnetic spectroscopy in order to describe the evolution of the edge particle transport mechanisms during the ELM recovery and the saturated EP H-mode state. The observations are consistent with the hypothesis that the onset of pressure-driven edge instabilities, such as the KBM and kink-peeling, can be responsible for the increased particle transport in EP H-mode.

edge and boundary physics↗

AI for Earthquake Physics

The core LANL program sponsored by Office of Science, Basic Energy Science, Chemical Sciences, Geosciences, and Biosciences (DOE-BES-CSGB) and led by PI Johnson aims to research earthquake faults to advance fault physics and earthquake hazards. All work completed is required to be made publicly available through publications and open-source codes supporting the published results. All routines are/will-be written in open source python and applied to publicly available data sets. These routines will format data from input into models, develop and test modeling frameworks for the problems addressed, and produce figures applicable to peer-reviewed manuscripts. All work is reviewed for Los Alamos Unlimited Release before submitting to a journal. This summary encompasses recently completed work and work to be complete for the duration of the program.

Johnson, Christopher↗

Accuracy of HVAC Load Predictions: Validation of EnergyPlus and DOE-2 using FLEXLAB Measurements

The aim of the project reported here was to better understand the level of accuracy of three building energy simulation (BES) engines (‘engines’) — EnergyPlus™, DOE-2.1e, and DOE-2.2 — by identifying and investigating significant deviations between the performance predicted by these engines and actual performance as measured in the FLEXLAB® test facility at Lawrence Berkeley National Laboratory (LBNL). The specific test conditions included some of those prescribed in ANSI/ASHRAE Standard 140 - Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. Detailed measurements of FLEXLAB performance, including indoor temperatures and heat fluxes and air-flow and water flow rates and temperatures in the Heating, Ventilating and Air Conditioning (HVAC) system, together with hourly weather data, were recorded and used in analyzing the simulation results from EnergyPlus v8.8, DOE-2.2 v3.65 and DOE-2.1e v127. These engines are commonly used in the United States for building energy code compliance, federal, state, and utility incentives programs, as well as energy efficient design of new buildings and energy retrofit of existing buildings. Seven conventional overhead mixing ventilation scenarios were tested and each engine was found to have a similar level of agreement with the measurements of space-level heating and sensible cooling loads. These results provide useful information regarding the accuracy of these engines in predicting the cooling and heating load elements of whole building energy performance. This information is intended for practitioners who are concerned about transitioning between simulation tools with different engines and for managers of utility programs leveraging these tools for evaluating and/or projecting measure savings to be incentivized under their programs. The results of the comparisons of simulated and measured performance indicate that the predictions from all three engines are not significantly different. The 24-hour average value of the absolute mean bias indicates the likely magnitude of the error in any particular case. The average mean bias is reduced by cancelation of overprediction in one case by underprediction in another. The daytime absolute mean biases, which may be more important for both energy performance and occupant comfort, are ~6%, presumably because of the greater complexity involved in simulating in the presence of solar radiation. EnergyPlus typically overpredicts the cooling load and/or underpredicts the heating load by ~1.5% and the DOE-2 engines typically underpredict the cooling load by approximately the same amount. The Root Mean Square Error is relatively more sensitive to shorter term variations in the difference between predicted and measured loads; the three engines have similar values, ~10%, suggesting that the uncertainties in their predictions of peak loads may also be similar in magnitude. The implication of these results is that users, both designers and program analysts, can use EnergyPlus, DOE-2.1e, or DOE-2.2 to model conventional commercial buildings equipped with overhead mixing ventilation with a similar level of confidence. Further work is required to better understand the variability in the level of agreement between the engine predictions and FLEXLAB measurements, where a particular engine will agree well with FLEXLAB in some cases and not so well in others and another engine will agree or disagree in different cases. As the sources of this variability are identified and eliminated or reduced significantly, it is recommended that the experimental capabilities and methods developed in the study reported here should be applied to validating heating and cooling load calculations for spaces with different types of furniture and miscellaneous loads. These methods should then be applied to low energy space conditioning systems in EnergyPlus including, in particular, radiant slab and radiant ceiling panel cooling and heating systems and ‘mixed mode’ systems that combine mechanical cooling and natural ventilation systems, focusing on controls, including control of thermal mass. The work reported here addresses the conventional method of heating and cooling occupied spaces; other methods, such as the use of radiant heating and cooling systems have the potential to provide equivalent occupant comfort, or better, with lower energy consumption. These systems are addressed more explicitly in EnergyPlus but there is a need for empirical validation to give users the same level of confidence in modeling these systems that they have, or should have, in modeling conventional systems, based on the results presented here.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Examination of actinide chemistry at solid-water interfaces to support advanced actinide separations (Final Report)

In this work we have examined the thermodynamics of actinide interactions with solid interfaces in the presence and absence of multi-functional complexing ligands. The term “interactions” is a global term to capture many potential reactions including aqueous complexation, sorption/surface complexation, surface-mediated redox reactions, electrostatic attraction and repulsion, surface passivation, surface precipitation, and counter-ion competition. Each of these potential reactions may control actinide interactions with a solid surface. This work is helping to develop a more fundamental understanding of actinide bonding at solid:water interfaces and examine unique surface mediated oxidation/reduction reactions which are not expected based on the reduction potentials of aqueous species. We place a large emphasis on understanding both sorption and desorption processes as a means of understanding the sorption mechanisms. This work is directly aligned with the DOE BES Heavy Element Chemistry programs interests in understanding “the chemical and physical properties of these elements to determine solution, interfacial and solid-state bonding and reactivity”.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Catalytic oxidative coupling of arenes and alkanes: applications for efficient chemical synthesis and for hydrocarbon oligomerization. Progress Report 2016-7. Final report

This is the final report for DE-FG02-08ER15997 with a grant period of 8/15/2008-8/14/2018 (plus 1 year NCE); Program: Basic Energy Sciences; PI: Melanie S. Sanford; co-PI: Adam J. Matzger. The project resulted in 20 publications, 12 supported entirely by this grant and 8 supported substantially by this grant. The overall goals of this project were design catalysts (both homogeneous catalysts and MOF-supported catalysts) to control reactivity and selectivity in energy relevant C–H bond functionalization reactions. The proposed research led to a variety of new catalysts and catalytic processes which are currently finding application in organic synthesis. These efforts were well aligned with the goals of the DOE BES Catalysis Science Program. C–H functionalization reactions have extensive applications in energy-related industries, including petroleum and biofuels processing. The research activities also matched many of the priority areas identified by the Catalysis Science Program, including: investigating problems at the interface of heterogeneous and homogeneous catalysis as a means to derive new catalysts; incorporating 2° interactions to modulate catalyst stability, reactivity, and selectivity; using these new catalysts to tune molecular-level catalytic activity and selectivity; and studying structure-reactivity relationships of inorganic, organic, or hybrid catalytic materials in solution.

02 PETROLEUM↗

Nanostructures for Electrical Energy Storage (NEES) (2020 Final Technical Report)

Nanostructures for Electrical Energy Storage (NEES, www.efrc.umd.edu) was an Energy Frontier Research Center supported by the DOE Office of Science, Basic Energy Sciences, from 8/1/2009 to 7/31/2020. Led by the University of Maryland, NEES enjoyed extensive collaborations with its funded partners, including two DOE Laboratories and six universities. The NEES vision has been to reveal a set of scientific insights and design principles that can underpin a next-generation electrical energy storage approach, building on advances in nanoscale science and technology to achieve simultaneous high power and high energy over extended charge/discharge cycling. The vision is motivated by the recognition that scaling into the nano regime opens the door to new physical phenomena and that the tools enlisted in nanoscale research provide major new opportunities for the synthesis not only of materials at molecular scale but for structures at nano scale and above. NEES has translated this vision into its research program based on two observations. First, while the behavior of ions and electrons in electrolytes and in electrode materials is crucial to electrical energy storage (or more appropriately electrochemical energy storage), it is the transport of ion and electron charge between different structural components of a storage device that ultimately determine its performance. With it well recognized that the choice of electrode materials typically constrain ion transport kinetics as well as maximum ion concentration, the search for better electrode materials has been a primary driver of battery research. At the same time the synthesis of electrodes is typically based on aggregation of particles with varying size, shape, and orientation in the electrode. Together with the presence of additional materials to impart electrical conductivity and cohesion to the composite electrode, change in electrode materials is necessarily accompanied by structural changes at the nano/micro scale that are difficult to categorize and manage. From the beginning, NEES’ vision has been to create and study simpler, highly controlled spatial arrangements of known materials as battery components (electrodes, current collectors, and electrolyte) and to understand how design and structure above the molecular scale determines the energy storage performance available from known materials. Second, advances in nanoscience dramatically expanded the portfolio of synthesis methods, structural motifs, and new phenomena available for research. Some of these gave rapid access to new building blocks at the deep nanoscale (e.g., carbon nanotubes grown by self-assembly, nanoscale arrays formed by electrochemical self-alignment, monolayer films controlled by self-limiting reaction). Such advances served as the enabler for the NEES vision to be pursued experimentally through study of 3D structures created and controlled at the nano, micro, and meso scales. Here, we use meso as in the BES MESO Report, implying not only intermediate or varying length scales, but very much the way behavior is influenced by other factors including aggregation of nanocomponents at different densities and spatial configurations, statistical variations in the aggregates, hierarchical architectures in which they can be assembled, or local 3D configurations that result from the architectures. Over its life cycle, NEES has pursued two overarching goals: (1) to understand the scientific fundamentals of electrochemical storage from the nanoscale to the mesoscale; and (2) to create and learn from innovative, controlled, heterogeneous nanostructures, where such nanostructures can enable the first goal and serve as models for future paradigms in energy storage. Specific goals have included: Synthesize heterogeneous nanostructures comprised of multiple materials arranged in controlled fashion and characterize their behavior; Demonstrate and elucidate design principles for achieving simultaneous high power and high energy; Develop materials processes which enable precision control of thin layers and 3D structures; Investigate the impact of artificial interphases on electrode stability during ion insertion/deinsertion; Create dense arrays of nanostructures to understand how the architecture of these assemblies, along with nanostructure design, influences energy storage behavior at the mesoscale; Identify and understand the consequences of nanoconfinement and local inhomogeneities in 3D mesoscale arrays; Develop and apply computational models to stimulate, guide and interpret experiments.

25 ENERGY STORAGE↗

MST e-News (Fall 2020)

As we just closed the fiscal year, I have been reflecting on the state of the division, and in particular, the health of our budget, staffing plans, and infrastructure. As many of you know, the division has grown in both budget and workforce. Since 2018, the division has grown from 150 to 174 permanent staff (but note, with students, post docs, and contractors—we are a division of 218). As one might imagine, our budget has grown significantly too. In 2018, at year end, we had a budget of $85 million. While I am still collecting some final numbers, all projections indicate that we closed out FY20 at $115 million. This growth has occurred primarily in our applied energy programs as well as Pu Sustainment. However, it is important to note that there have been important contributions to this growth across much of the portfolio, including in our OES, BES, and LDRD programs. With that said, to support this programmatic growth, as a division we have done a tremendous amount of hiring to grow while outpacing attrition. At the same time, we have been establishing numerous new capabilities at TAs -3, -35, and -55. While this is exciting, it means we have some things to carefully consider. We have had numerous capability investments (i.e., new microscopes at TAs -3 and -55, new mechanical testing capabilities at TAs -3 and -35, and new synthesis capabilities across the division). But we are starting to feel the real crunch of the limitations of our aging facilities. Still more, even with this substantial growth, we continue to hire. And I believe that we really need to spend time thinking about mentoring, career development, and retention of our most important investment—our staff.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Reflectin: Protein Driver of Dynamically Tunable Biophotonics; New Paradigm for Tunably Reconfigurable Materials

We discovered that the reflectins, with architecture and sequences unlike those of any other proteins known, exhibit a novel interplay between signal-controlled nucleation and growth of dynamically arrested liquid-liquid phase-segregated assemblies that uniquely enables the continuous and precise fine-tuning of physical properties governing the color and brightness of light reflected from the membrane-enclosed nanostructures that contain them. Our research included high-resolution structural analyses conducted at the DOE-BES user facilities of the Stanford Synchrotron Light Source and LBL National Laboratory’s Molecular Foundry, leveraging their capabilities for time-resolved SAXS and cryo-TEM with our ongoing genetic engineering, biophysical and computational analyses to identify the structural determinants and mechanisms governing the dynamic behaviors of the reflectins. We augmented these methods with EPR analyses that revealed for the first time the existence of a specific pathway of reflectin assembly. Using dynamic light scattering and continuously monitored circular dichroism and Raman microscopy, we elucidated the progression of structural changes underlying the mechanisms of signal-induced condensation, folding, assembly, liquefaction, dynamic arrest, regulation and reversal.

59 BASIC BIOLOGICAL SCIENCES↗

Operational and Mission Highlights A Monthly Summary of Top Achievements

In September 2020, the Laboratory’s Chemical Microscopy Facility tripled in size, expanding to 1,000 square feet. Located at TA-46, Building158, this facility houses a unique Laboratory resource. Operated by the Physical Chemistry and Applied Spectroscopy (C-PCS) group, this facility was established to renew the Laboratory’s rich history in radiobiology. The facility combines biological research capabilities with isotope production, as well as radioanalytical and chemical infrastructure. This facility provides space for Biosafety Level 2 (BSL-2) research, with alpha-emitting and other radionuclides of interest associated with biological systems. Equipped with a Class ll/A2 biological safety cabinet, a radiological fume hood and a host of other analytical equipment, this facility serves an effective resource to evaluate the efficacy of targeted alpha therapeutics, as well as the deleterious effects of radiological materials on living organisms. The facility receives funding through LDRD- 20180005DR, “Establishing a Radiotherapeutic Capability to Counter Biothreats,” and the BES Heavy Element Chemistry Program at the Laboratory.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Impact of High Penetration Distributed Energy Resources on the Bulk Electric System

The growth of distributed energy resources (DERs), mostly generation using intermittent renewable energy sources, along with the retirement of central generation (mostly conventional power plants using fossil-fuel-based resources) has implications for the steady-state and dynamic performance of the bulk electric system (BES). Among the DERs connected to the distribution system, photovoltaic (PV) systems are the most prevalent and have been installed at an increasing rate. Until recently, the penetration levels of DERs have not been high enough to create significant impacts on the reliability and security of power system operation. However, in recent years, the penetration levels of DERs have risen to a level that their impacts on the bulk electric system should be considered in a detailed fashion in planning and operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗