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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

State-to-State Molecular Reactions in the Ultracold Regime (Final Scientific Report)

We have achieved the proposed goal to experimentally probe the AB + CD and AB + C types of reactions with state-to-state resolution, which we also compared to advanced theoretical calculations to help elucidate the role of quantum mechanics in the processes of bond breakage and formation. Our approach uses reactants that are prepared at ultracold temperatures (< 1µK) such that the quantum effects of translational motion are an important factor. Specific example reactions, including the potassium-rubidium metathesis reaction KRb + KRb → K 2 + Rb 2 as well as the atom exchange reaction Rb + KRb → Rb2 + K, are chosen because the technology of quantum internal and motional state control of these types of molecules is particularly advanced. The results for the entire funding period are fruitful. For the majority of this grant, we have constructed a one-of-the-kind quantum degenerate gas apparatus that integrates ion detection and velocity map imaging capabilities, allowing us to explore the KRb + KRb → K 2 + Rb 2 bimolecular reaction in detail. Specifically, we first verified such a reaction indeed proceed at ultracold temperatures by direct detection of reaction products. We then mapped out the complete product state distribution, which was compared to a state-counting model based on statistical theory. Our results show an overall agreement with the statistical state counting model, but also reveal several deviating state-pairs. An exact quantum calculation for molecule-molecule collisions, that is needed to understand these deviations, is however beyond the current state-of-the-art. Beside scrutinizing the reaction products, we also directly observe the reaction intermediate complex, which was quite a surprise to us. The intermediate complexes are long-lived and can interact with the inferred light that we use to trap the ultracold gas. After molecule-molecule collisions, we then explored the more theoretically tractable Rb + KRb reaction, which is endothermic. Surprisingly, we observed an exceedingly long-lived KRb$^*_2$ collisional complexes, with our experimentally measured complex lifetime deviating from conventional theoretical calculations by five orders of magnitude. This discrepancy has motivated many explorations of possible underlying causes, though no model yet captures this phenomenon completely. In the final year and the work that continues today, we extend upon these atom-molecule collision experiments to explore the origin of the long-lived KRb$^*_2$ complex lifetime and develop means to control the outcome of the reaction complex. The 5-year funded work advanced our understanding of chemical reactions at the lowest possible temperatures and at the same time opened up many new questions that are beyond our initial imaginations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

CIGS Technology Advancement via Fundamental Modeling of Defect/Impurity Interactions (Final Technical Report)

The primary goals of the proposed work were to provide modeling tools (and the associated insight which comes along with model development) for design and optimization of CuIn x Ga 1-x Se 2 (CIGS) and CdSeTe (CST) solar cell manufacturing processes and to establish the foundation for comprehensive end-to-end predictive modeling tools to enable optimization of thin film photovoltaic technology for performance, cost, yield, and reliability. The initial focus of efforts within this project was to develop coupled process/optical/device models for CIGS PV technology and to work with Siva Power to apply that TCAD (technology computer-aided design) system to improve the efficiency and reduce manufacturing costs for CIGS solar cells. Our approach to that end was to generate an extensive database of DFT calculations and to use those calculations via statistical thermodynamics methods and Monte Carlo simulation to develop and characterize models for the behavior of native defects as well as intentional and unintentional impurities, including the redistribution of the primary components of CIGS films. Increased effort went toward coupling those models for defect behavior and composition evolution to the performance of multicrystalline CIGS solar cells via prediction of doping level and recombination lifetime as function of manufacturing process. In the second budget period, the project pivoted to developing a similar system for the CdSeTe system, focused especially on understanding the role of Se/Te alloy concentration. Execution of the project resulted in the successful development of TCAD systems for both CIGS and CdSeTe thin film PV within the Synopsys Sentaurus framework by utilizing the Alagator interface. In the first budget period of the project, we developed quantitative models for the major components of CIGS PV and implemented them within a framework that couples process, optical, and device simulation. From the insights we have gained, we identified novel opportunities for enhancing CIGS solar cell performance and have laid the groundwork to further optimize the layer structure, composition profile, and thermal cycles for substantially improved efficiency and lower manufacturing costs. For the CIGS system, process changes to achieve greater than 1% absolute enhancement in efficiency were identified, but testing of those approaches was stymied by lack of a domestic CIGS manufacturing partner after the closure of Siva Power as well as Miasole. For CdSeTe, a fully capable TCAD system only became ready to apply near the end of the project period, so substantial opportunities remain to apply those models to enhance the leading thin film PV technology.

14 SOLAR ENERGY↗
DOE OSTI2025

Adhesively Bonded Copper and Polyimide for Flexible Printed Circuit Boards: A Data-Driven Degradation Study Under Accelerated Aging

The long-term durability of polyimide laminated adhesive based flexible printed circuit boards (PCBs) is critical to the microelectronics industry. The interface of the adhesive layer binding the polyimide and copper layers is particularly vulnerable since decreased bonding strength can lead to deadhesion, performance loss, and premature device failure. Here, in this study, adhesive-bonded polyimide and copper samples are subjected to 1000 h of damp heat exposure (85 °C/85%RH) to evaluate the impact of moisture and copper inclusion on the adhesive bonding performance. Significant copper diffusion through the adhesive layer is observed, which, combined with moisture uptake, is found to substantially weaken interfacial adhesion in copper-containing samples, thereby reducing device lifetime. Observed surface and bulk material changes are correlated to adhesion strength using the network structural equation modeling (netSEM) approach, resulting in a robust predictive model of performance degradation based on measurable materials properties.

Chemistry↗
DOE OSTI2021

A Lagrangian perspective on tropical anvil cloud lifecycle in present and future climate

The evolution of tropical anvil clouds from their origin in deep convective cores to their slow decay determines the climatic effects of clouds in tropical convective regions. Despite the relevance of anvil clouds for climate and responses of clouds to global warming, processes dominating their evolution are not well understood. Currently available observational data reveal instantaneous snapshots of anvil cloud properties, but cannot provide a process-based perspective on anvil evolution. We therefore conduct simulations with the high resolution version of the Exascale Earth System Model in which we track mesoscale convective systems over the Tropical Western Pacific and compute trajectories that follow air parcels detrained from peaks of convective activity. With this approach we gain new insight into the anvil cloud evolution both in present day and future climate. Comparison with geostationary satellite data shows that the model is able to simulate maritime mesoscale convective systems reasonably well. Trajectory results indicate that anvil cloud lifetime is about 15 hours with no significant change in a warmer climate. The anvil ice mixing ratio is larger in a warmer climate due to a larger source of ice by detrainment and larger depositional growth leading to a more negative net cloud radiative effect along detrained trajectories. However, the increases in sources are counteracted by increases in sinks of ice, particularly snow formation and sedimentation. Furthermore, we find that the mean anvil cloud feedback along trajectories is positive and consistent with results from more traditional cloud feedback calculation methods.

climate, weather, mesocale cellular convection↗
DOE OSTI2024

A driven Kerr oscillator with two-fold degeneracies for qubit protection

We present the experimental finding of multiple simultaneous two-fold degeneracies in the spectrum of a Kerr oscillator subjected to a squeezing drive. This squeezing drive resulting from a three-wave mixing process, in combination with the Kerr interaction, creates an effective static two-well potential in the phase space rotating at half the frequency of the sinusoidal drive generating the squeezing. Remarkably, these degeneracies can be turned on-and-off on demand, as well as their number by simply adjusting the frequency of the squeezing drive. We find that when the detuning Δ between the frequency of the oscillator and the second subharmonic of the drive equals an even multiple of the Kerr coefficient K , Δ / K = 2 m , the oscillator displays m + 1 exact, parity-protected, spectral degeneracies, insensitive to the drive amplitude. These degeneracies can be explained by the unusual destructive interference of tunnel paths in the classically forbidden region of the double well static effective potential that models our experiment. Exploiting this interference, we measure a peaked enhancement of the incoherent well-switching lifetime, thus creating a protected cat qubit in the ground state manifold of our oscillator. Our results illustrate the relationship between degeneracies and noise protection in a driven quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Search for supersymmetry in final states with disappearing tracks in proton-proton collisions at $\sqrt{s}$ =13 TeV

A search is presented for charged, long-lived supersymmetric particles in final states with one or more disappearing tracks. The search is based on data from proton-proton collisions at a center-of-mass energy of 13 TeV collected with the CMS detector at the CERN LHC between 2016 and 2018, corresponding to an integrated luminosity of 137 fb −1 . The search is performed over final states characterized by varying numbers of jets, 𝑏-tagged jets, electrons, and muons. The length of signal-candidate tracks in the plane perpendicular to the beam axis is used to characterize the lifetimes of wino- and Higgsino-like charginos produced in the context of the minimal supersymmetric standard model. The d⁢𝐸/d⁢𝑥 energy loss of signal-candidate tracks is used to increase the sensitivity to charginos with a large mass and thus a small Lorentz boost. The observed results are found to be statistically consistent with the background-only hypothesis. Limits on the pair-production cross section of gluinos and squarks are presented in the framework of simplified models of supersymmetric particle production and decay, and for electroweakino production based on models of wino and Higgsino dark matter. The limits presented are the most stringent to date for scenarios with light third-generation squarks and a wino- or Higgsino-like dark matter candidate capable of explaining the observed dark matter relic density.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

In-Kind Contributions: The PIP-II Project at Fermilab

The Proton Improvement Plan II (PIP-II) Project is the first U.S. accelerator project that has significant contributions from international partners. A project management framework was created to fully integrate and make consistent across all partners the design, development, and delivery of In-Kind Contributions (IKC) into PIP-II. This framework consists of planning documentation, procedures, and communication and assessment processes to control schedule, risk, quality, and technical integration over the lifetime of the project. The purpose of this paper is to present the PIP-II IKC model put in place to properly integrate the IKC deliverables into the PIP-II Linac and share experience and lessons learned from its early implementation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Advanced Process Control and Dynamic Optimization of Reversible Solid Oxide Cell Systems for Performance and Long-Term Health

This presentation was delivered at the 2024 Hydrogen Annual Merit Review Meeting. It focuses on three aspects of projects focusing on solid oxide cell systems- advanced control including nonlinear model predictive control and traditional control, dynamic optimization with due consideration of chemical degradation over the cell lifetime, dynamic optimization considering physical degradation.

Allan, Douglas↗
DOE OSTI2026

Thermal and electromechanical response of ultra-thin carbon-strip polarimeter targets in relativistic bunched beams

Thin carbon-strip targets provide fast relative hadron beam polarimetry, but their response in intense relativistic bunched beams is not governed by local stopping-power heating alone. We develop a coupled response model that combines beam-target overlap, secondary-electron escape, retained heat, target motion, transient heat transport, RF-induced strip-end heating, beam-induced forces, resistance changes, and slack-strip deformation. RHIC target observations constrain the relevant motion, force, and nonlocal-heating scales and show that target survival depends on both beam-center heating and electromagnetic boundary conditions near the strip ends. Applying the model to Booster, AGS, RHIC, and EIC proton and 3 He cases shows that the RHIC proton lifetime scale is reproduced at the order-of-magnitude level, while the RHIC target-holder fin results require the additional RF/end-heating mechanism. For EIC proton flattop operation, carbon-strip polarimetry may remain viable only with reduced dwell time, sufficient detector acceptance, and suppression of RF-induced end heating. For cooled-emittance 3 He, the calculated sublimation-loss scale is far beyond a straightforward RHIC-like carbon-strip extrapolation. Conventional carbon strips are therefore unlikely to remain viable for the most demanding EIC light-ion cases without major changes in target motion, target technology, or diagnostic concept.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Enhancing the sensitivity of the LUX-ZEPLIN (LZ) dark matter experiment to low energy signals

Two-phase xenon detectors, such as that at the core of the forthcoming LZ dark matter experiment, use photomultiplier tubes to sense the primary (S1) and secondary (S2) scintillation signals resulting from particle interactions in their liquid xenon target. This paper describes a simulation study exploring two techniques to lower the energy threshold of LZ to gain sensitivity to low-mass dark matter and astrophysical neutrinos, which will be applicable to other liquid xenon detectors. The energy threshold is determined by the number of detected S1 photons; typically, these must be recorded in three or more photomultiplier channels to avoid dark count coincidences that mimic real signals. To lower this threshold: a) we take advantage of the double photoelectron emission effect, whereby a single vacuum ultraviolet photon has a $\sim20\%$ probability of ejecting two photoelectrons from a photomultiplier tube photocathode; and b) we drop the requirement of an S1 signal altogether, and use only the ionization signal, which can be detected more efficiently. For both techniques we develop signal and background models for the nominal exposure, and explore accompanying systematic effects, including the dependence on the free electron lifetime in the liquid xenon. When incorporating double photoelectron signals, we predict a factor of $\sim 4$ sensitivity improvement to the dark matter-nucleon scattering cross-section at $2.5$ GeV/c$^2$, and a factor of $\sim1.6$ increase in the solar $^8$B neutrino detection rate. Dropping the S1 requirement may allow sensitivity gains of two orders of magnitude in both cases. Finally, we apply these techniques to even lower masses by taking into account the atomic Migdal effect; this could lower the dark matter particle mass threshold to $80$ MeV/c$^2$.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Enhancing the sensitivity of the LUX-ZEPLIN (LZ) dark matter experiment to low energy signals

Two-phase xenon detectors, such as that at the core of the forthcoming LZ dark matter experiment, use photomultiplier tubes to sense the primary (S1) and secondary (S2) scintillation signals resulting from particle interactions in their liquid xenon target. This paper describes a simulation study exploring two techniques to lower the energy threshold of LZ to gain sensitivity to low-mass dark matter and astrophysical neutrinos, which will be applicable to other liquid xenon detectors. The energy threshold is determined by the number of detected S1 photons; typically, these must be recorded in three or more photomultiplier channels to avoid dark count coincidences that mimic real signals. To lower this threshold: a) we take advantage of the double photoelectron emission effect, whereby a single vacuum ultraviolet photon has a $\sim20\%$ probability of ejecting two photoelectrons from a photomultiplier tube photocathode; and b) we drop the requirement of an S1 signal altogether, and use only the ionization signal, which can be detected more efficiently. For both techniques we develop signal and background models for the nominal exposure, and explore accompanying systematic effects, including the dependence on the free electron lifetime in the liquid xenon. When incorporating double photoelectron signals, we predict a factor of $\sim 4$ sensitivity improvement to the dark matter-nucleon scattering cross-section at $2.5$ GeV/c$^2$, and a factor of $\sim1.6$ increase in the solar $^8$B neutrino detection rate. Dropping the S1 requirement may allow sensitivity gains of two orders of magnitude in both cases. Finally, we apply these techniques to even lower masses by taking into account the atomic Migdal effect; this could lower the dark matter particle mass threshold to $80$ MeV/c$^2$.

Akerib, DS↗
DOE OSTI2021

Geometric Optimization of an Electrochemical Purification Cell to Prevent Corrosion in CSP Plants During Operation

When exposed to moisture or oxygen, molten chloride salts produce corrosive impurities which degrade containment alloys. As a result, this can significantly decrease the lifetime and increase costs of molten-salt-based systems. To overcome this barrier, we designed and modeled an electrochemical purification cell to remove the corrosive impurity MgOH+. Various reactor architectures, including constant stirred tank reactors (CSTRs) and plug flow reactors (PFRs) were investigated. Steady-state thermoelectric properties were evaluated, allowing assessment of the effects of structure and design parameters such as flow rate, cell length, and cross-sectional area of molten salt. The results suggest that our design could most effectively increase reliability and decrease costs of molten-chloride-salt-based systems by protecting them during continuous operation using an annular plug flow reactor.

chloride salts↗
DOE OSTI2022

M2CT-22IN1202096 Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy-rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling in the AspenOne Suite will be used to determine each component’s sensitivities, costs, inputs, and outputs. Dispatch modeling in the FORCE toolset will optimize the entire system and calculate the NPV for the refinery lifetime. Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

M2CT-22IN1202096 Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy-rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling in the AspenOne Suite will be used to determine each component’s sensitivities, costs, inputs, and outputs. Dispatch modeling in the FORCE toolset will optimize the entire system and calculate the NPV for the refinery lifetime. Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Multisite EGFR phosphorylation is regulated by adaptor protein abundances and dimer lifetimes

Differential epidermal growth factor receptor (EGFR) phosphorylation is thought to couple receptor activation to distinct signaling pathways. However, the molecular mechanisms responsible for biased signaling are unresolved due to a lack of insight into the phosphorylation patterns of full-length EGFR. We extended a single-molecule pull-down technique previously used to study protein–protein interactions to allow for robust measurement of receptor phosphorylation. We found that EGFR is predominantly phosphorylated at multiple sites, yet phosphorylation at specific tyrosines is variable and only a subset of receptors share phosphorylation at the same site, even with saturating ligand concentrations. We found distinct populations of receptors as soon as 1 min after ligand stimulation, indicating early diversification of function. To understand this heterogeneity, we developed a mathematical model. The model predicted that variations in phosphorylation are dependent on the abundances of signaling partners, while phosphorylation levels are dependent on dimer lifetimes. The predictions were confirmed in studies of cell lines with different expression levels of signaling partners, and in experiments comparing low- and high-affinity ligands and oncogenic EGFR mutants. These results reveal how ligand-regulated receptor dimerization dynamics and adaptor protein concentrations play critical roles in EGFR signaling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Toward Better Understanding of Microphysical Processes and Resulting Precipitation Physics: A Merger Of Observations and Cloud Models (Final Report)

A large database of global disdrometer observations and a diverse set of simulations from the Regional Atmospheric Modeling System (RAMS) were compared using principal component analysis (PCA) in order to better understand warm and ice-based precipitation processes. The analysis demonstrated that six distinct precipitation groups (PGs) with common characteristics were revealed in both the observations and model simulations. These PGs were defined by similar co-variability of rain parameters. However, the model showed large concentrations of drops with a given size compared to the observations. Detailed investigations determined the parameterization of drop breakup was forcing the drops to an equilibrium size with a stronger constraint than was indicated by the observations. A series of sensitivity studies permutating the rain shape parameter in the RAMS 2-moment bulk scheme demonstrated how the assumed shape of the rain distribution influences the microphysics as well as precipitation characteristics. Results were compared to the same simulations performed with a bin microphysics scheme where the rain shape parameter is freely evolving. In the bin scheme, a wide range of shape parameters were found, with horizontal and vertical variability, in addition to being a function of storm lifetime. The results of this study highlight the limitations of a fixed assumed rain distribution in 2-moment microphysics schemes. Model simulations were used to probe the microphysical origins of the six PGs. Rain budgets from a supercell case showed that several of the groups hypothesized to be associated with strong ice microphysical processes had significant contributions from melting hail, but the complexity of ice and warm-rain processes in the supercell precluded definitive determination of microphysical origins for many of the PGs. A case study from the Mid-latitude Continental Convection and Clouds Experiment (MC3E) compared the model PGs to disdrometer observations, and demonstrated the spatial and temporal variability of the PGs which is not possible from disdrometer point measurements alone. The analyses performed during this project demonstrated how statistical analysis can provide a robust method for comparing model simulations and observations, which ultimately resulted identification of limitations in some current microphysics parameterizations as well as insights into precipitation variability which ultimately benefits both observations and modeling efforts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

2D end-to-end modelling of kilonovae from binary neutron star merger remnants

We investigate the kilonova emission resulting from outflows produced in a 3D general-relativistic magnetohydrodynamic (GRMHD) simulation of a hypermassive neutron star (HMNS) remnant. We map the outflows into the flash hydrodynamics code to model their expansion in axisymmetry, and study the effects of employing different r-process heating rates. Except for the highest heating rate prescription, we find no significant differences with respect to overall ejecta dynamics and morphology compared to the simulation without heating. Once homologous expansion is attained, typically after ~2s for these ejecta, we map the outflows to the sedona radiative transfer code and compute the spectral evolution of the kilonova and broad-band light curves in various Legacy Survey of Space and Time (LSST) bands. The kilonova properties depend on the remnant lifetime, with peak luminosities and peak time-scales increasing for longer lived remnants that produce more massive ejecta. For all models, there is a strong dependence of both the bolometric and broad-band light curves on the viewing angle. While the short-lived (12 ms) remnant produces higher luminosities when viewed from angles closer to the pole, longer lived remnants (240 ms and 2.5 s) are more luminous when viewed from angles closer to the equator. Our results highlight the importance of self-consistent, long-term modelling of merger ejecta, and taking viewing-angle dependence into account when interpreting observed kilonova light curves. We find that magnetized outflows from an HMNS – if it survives long enough – could explain blue kilonovae, such as the blue emission seen in AT2017gfo.

79 ASTRONOMY AND ASTROPHYSICS↗