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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Geometric phase in coupled cluster theory

It has been well-established that the topography around conical intersections between excited electronic states is incorrectly described by coupled cluster and many other single reference theories (the intersections are “defective”). Despite this, we show both analytically and numerically that the geometric phase effect (GPE) is correctly reproduced upon traversing a path around a defective excited-state conical intersection (CI) in coupled cluster theory. The theoretical analysis is carried out by using a non-Hermitian generalization of the linear vibronic coupling approach. Interestingly, the approach qualitatively explains the characteristic (incorrect) shape of the defective CIs and CI seams. Moreover, the validity of the approach and the presence of the GPE indicate that defective CIs are local (and not global) artifacts. This implies that a sufficiently accurate coupled cluster method could predict nuclear dynamics, including geometric phase effects, as long as the nuclear wavepacket never gets too close to the conical intersections.

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

Engineering advancements in microfluidic systems for enhanced mixing at low Reynolds numbers

Mixing within micro- and millichannels is a pivotal element across various applications, ranging from chemical synthesis to biomedical diagnostics and environmental monitoring. The inherent low Reynolds number flow in these channels often results in a parabolic velocity profile, leading to a broad residence time distribution. Achieving efficient mixing at such small scales presents unique challenges and opportunities. This review encompasses various techniques and strategies to evaluate and enhance mixing efficiency in these confined environments. It explores the significance of mixing in micro- and millichannels, highlighting its relevance for enhanced reaction kinetics, homogeneity in mixed fluids, and analytical accuracy. We discuss various mixing methodologies that have been employed to get a narrower residence time distribution. The role of channel geometry, flow conditions, and mixing mechanisms in influencing the mixing performance are also discussed. Various emerging technologies and advancements in microfluidic devices and tools specifically designed to enhance mixing efficiency are highlighted. We emphasize the potential applications of micro- and millichannels in fields of nanoparticle synthesis, which can be utilized for biological applications. Additionally, the prospects of machine learning and artificial intelligence are offered toward incorporating better mixing to achieve precise control over nanoparticle synthesis, ultimately enhancing the potential for applications in these miniature fluidic systems.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Inferring fusion nuclear burnwidths with low gain photomultiplier impulse response functions

When an inertial confinement fusion implosion is compressed, it maintains thermonuclear density and temperatures for a very short time scale, about 100 ps. The Gamma Reaction History diagnostic measures the time evolution of the fusion burn, but its temporal resolution is limited by the use of a photomultiplier tube (PMT) to amplify the photon signal. Multichannel plate-based PMTs have a fast (~120 ps) full-width at half-max impulse response function (IRF), but the time scale is similar to the incoming physics signal. An analysis routine is used to remove the effect of the PMT IRF and infer the incident fusion burnwidth. With the National Ignition Facility achieving ignition and creating much brighter signals, the PMTs are run at gains three orders of magnitude lower than nominal operation. Calibration at these settings shows the PMT IRFs get ~15% wider. Taking the gain-dependent IRF can affect the inferred nuclear burnwidths by up to ~15%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Optical and microstructural studies of erbium-doped TiO 2 thin films on silicon, SrTiO 3 , and sapphire

Rare-earth ion doped oxide thin films integrated on silicon substrates provide a route toward scalable, chip-scale platforms for quantum coherent devices. Erbium-doped TiO 2 is an attractive candidate: the Er 3+ optical transition is compatible with C-band optical fiber communications, while TiO 2 is an insulating dielectric compatible with silicon process technology. Through structural and optical studies of Er-doped TiO 2 thin films grown via molecular beam deposition on silicon, SrTiO 3 , and sapphire substrates, we have explored the impact of polycrystallinity and microstructure on the optical properties of the Er emission. Comparing polycrystalline TiO 2 (rutile)/Si with single-crystalline TiO 2 (rutile)/r-sapphire and polycrystalline TiO 2 (anatase)/Si with single-crystalline TiO 2 (anatase)/SrTiO 3 , we observe that the inhomogeneous linewidth (Γ inh ) of the most prominent peak in the Er spectrum (the Y 1 –Z 1 transition, 1520 and 1533 nm in rutile and anatase TiO 2 ) is significantly narrower in the polycrystalline case. This implies a relative insensitivity to extended structural defects and grain boundaries in such films (as opposed to, e.g., point defects). We show that the growth of an undoped, underlying TiO 2 buffer on Si can reduce Γ inh by a factor of 4–5. Expectedly, Γ inh also reduces with decreasing Er concentrations: we observe a ∼2 order of magnitude reduction from ∼1000 ppm Er to ∼10 ppm Er. Γ inh then gets limited to a residual value of ∼5 GHz that is insensitive to further reduction in the Er concentration. Based upon the above results, we argue that the optical properties in these thin films are limited by the presence of high “grown-in” point defect concentrations.

Chemical elements↗
DOE OSTI2025

A multi-scale cognitive interaction model of instrument operations at the Linac Coherent Light Source

The Linac Coherent Light Source (LCLS) is the world’s first x-ray free electron laser. It is a scientific user facility operated by the SLAC National Accelerator Laboratory, at Stanford, for the U.S. Department of Energy. As beam time at LCLS is extremely valuable and limited, experimental efficiency—getting the most high quality data in the least time—is critical. Our overall project employs cognitive engineering methodologies with the goal of improving experimental efficiency and increasing scientific productivity at LCLS by refining experimental interfaces and workflows, simplifying tasks, reducing errors, and improving operator safety and stress. Here, in this study, we describe a multi-agent, multi-scale computational cognitive interaction model of instrument operations at LCLS. Our model simulates the aspects of human cognition at multiple cognitive and temporal scales, ranging from seconds to hours, and among agents playing multiple roles, including instrument operator, real time data analyst, and experiment manager. The model can roughly predict impacts stemming from proposed changes to operational interfaces and workflows. Example results demonstrate the model’s potential in guiding modifications to improve operational efficiency. We discuss the implications of our effort for cognitive engineering in complex experimental settings and outline future directions for research. The model is open source, and the videos of the supplementary material provide extensive detail.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Key metrics of progress in the NIF ignition implosions and future challenges on the path to higher yields

Successful demonstration of an implosion that meets the physics metrics for ignition on the National Ignition Facility (NIF) in August 2021 and demonstration of target energy gain G > 1 in December 2022 represented the culmination of more than a decade of research on the NIF. An in-depth analysis of the key ignition metrics achieved on the NIF over the past decade shows sustained progress toward identifying and mitigating degradation effects. Ignition implosions on the NIF have progressed from early experiments whose compressed fuel conditions were degraded by a factor of 10–20 below the ignition threshold with yields of only 1%–2% of the laser energy, to current experiments that significantly exceed the ignition threshold and in the best experiments achieve yields greater than twice the laser energy. It is very likely that NIF can get more than 20 MJ of yield and possibly 50–70 MJ yields when fully optimized at an ultraviolet laser energy of 2.6 MJ following the completion of the NIF Extended Yield Capability Project. Achieving these higher yields will also require improvements to capsules at larger size and possibly with alternate materials, as well as an improved understanding of hohlraum and capsule physics. Now that NIF has achieved ignition, the design of a Next Generation High Energy Density Facility that could achieve the National Nuclear Security Administration long-term goal of substantially higher yields than the NIF can proceed with a more confident physics base. We evaluate these opportunities including possible applications for inertial fusion energy and likely challenges to achieving this level of performance over the next decade.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Robustness of inertial fusion energy relevant implosions to low-mode asymmetries

Inertial confinement fusion implosions for power production need to be robust. Degradation sources need to be understood and considered for an economic power plant. In this work, the impact of low-mode asymmetries on yield is studied using 2D radiation hydrodynamics simulations for inertial fusion energy relevant implosions. First, a high-gain indirectly driven capsule design is developed. This design is subsequently degraded with low-mode drive asymmetries. The results show that yield is constant with increasing amounts of asymmetry until a cliff is reached where the yield quickly drops below ignition. Robustness arises because the degraded hotspot still has enough time to get to ignition before capsule decompression. This robustness occurs even though the asymmetry couples less energy to the hotspot and causes decompression to occur sooner. The robustness is linked to the generalized Lawson parameter, χ⁠. The value of χ steadily decreases with increasing asymmetry. Once χ is close to one, the hotspot is no longer able to ignite before the capsule decompresses. A simple piston model is used to predict where the robustness cliff is for any design. The trade-off between yield and robustness is also demonstrated.

Physics - Plasma physics↗
DOE OSTI2021

Molecular basis for lipid recognition by the prostaglandin D 2 receptor CRTH2

Significance Many amphipathic lipids, including cannabinoids, lysophospholipids, prostanoids, and leukotrienes, bind to G protein–coupled receptors (GPCRs) through the lipid bilayer. How these lipid ligands get anchored to their receptors and enter ligand-binding pockets is largely elusive. Our results revealed a distinctive lipid recognition mechanism for the prostaglandin D 2 (PGD 2 ) receptor CRTH2 that is not shared by other prostanoid receptors. Based on the structural analysis, we propose two representative binding modes of lipids in GPCRs. We also identified critical structural motifs and conformational changes of CRTH2 for capturing lipids from the lipidic environment and lipid transition to the binding pocket, thereby offering unprecedented molecular insight into the dynamic lipid-binding processes for GPCRs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

An enzyme-based approach for highly efficient self-replication of DNA origami dimers

Self-replication and exponential growth are essential to all living things, the driving force for Darwinian evolution, and potentially useful in nanotechnology for large-scale production of nanoscopic materials. An artificial (nonliving) self-replication system has been shown to exhibit exponential growth and selection using DNA monomer origami tiles templated on a dimer seed. That system purposefully avoided the use of enzymes to get a hint of how self-replication might have evolved in a prebiotic world by using CNV K and UV light to crosslink complementary DNA single strands. For further investigations into competition and extinction and for potential applications involving biocompatibility, we wanted to investigate enzymatic ligation to replace the chemical photo crosslinking step. Here, we present a system which uses thermotolerant T4 DNA ligase and no UV. This system has several additional advantages including a much faster cycling time, yielding 2,000,000 amplifications in 12 h. We also introduce competition to study the possibility of Darwinian-like evolution. Two pairs of DNA origami tiles compete for the same connection strands and show different growth rates under different connection strand concentrations. This system has the potential to combine with other enzymes, such as RNA polymerase to support feedback, allowing us to fine-tune replication dynamics and achieve sophisticated, life-like behaviors. The highly efficient self-replication and exponential growth of DNA origami dimers demonstrated in this work not only enhances our understanding of Darwinian evolution in nature but also opens the door to applications ranging from synthetic biology to smart materials.

Science & Technology - Other Topics↗
DOE OSTI2022

Automatic Generation of Event Trees and Fault Trees: A Model-Based Approach

In the past few decades, the increasing complexity of modern engineering systems has been driven by the integration of a large number of components whose operations may involve many disciplines (e.g., thermal hydraulics, plant operations, cybersecurity). Most computational tools used by industry and regulators for system safety and reliability assessments are still based on the traditional fault tree (FT) and event tree (ET) approach, which may not be able to capture complex interactions among system constituents. The use of simulation tools has widely increased in the past few decades to improve the fidelity of the reliability and safety analyses. However, the direct use of simulation tools as part of dynamic probabilistic risk assessment (DPRA) methods is not getting traction since (1) modeling the whole system under consideration with DPRA methods may be computationally expensive and unnecessary, and (2) the manual integration of DPRA models into existing state-of-practice probabilistic risk assessment models (i.e., based on FTs and ETs) can be time consuming and prone to errors. Here, in this paper we propose a procedure to overcome this limitation by presenting several algorithms designed to automatically construct subsystem ETs and FTs from DPRA methods for integration into an existing ET/FT system model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Diffusion Limit–Preserving Lumped DFEMs on AMR Meshes

Here, we present sweep-compatible, novel upwinding recipes for the bilinear discontinuous (BLD) finite element method (FEM) that allows lumped BLD to be used on adaptive mesh refinement (AMR) meshes for thick transport applications without adding additional degrees of freedom at hanging nodes that exist on refinement boundaries. We analyze the properties of the upwinding and lumping that are needed for BLD to get the thick diffusion limit on such meshes, present results demonstrating locking with the wrong recipe, and present results showing error convergence and robustness properties for two diffusive problems on a variety of AMR meshes.

42 ENGINEERING↗
DOE OSTI2021

Residual strain-stress in manganese steel railway crossing determined by synchrotron and laboratory X-rays

The residual stress within the nose of a worn manganese steel railway crossing was investigated. The macroscopic residual stress at the running surface was determined in areas with and without visual faults by laboratory X-rays. To get information about the penetration depth of the residual stress, synchrotron X-ray diffraction was used to map the distribution of local (within grain) residual strains below the running surface. The laboratory X-ray measurements revealed significant compressive stress on the rail running surface. The synchrotron measurements documented that local strains exist through the entire depth investigated. Relations between residual stress, plastic deformation, and crack formation are analysed, leading to a discussion on potentials/limitations of the two experimental methods for investigations of residual stress in large engineering components.

differentia aperture synchrotron diffraction↗
DOE OSTI2025

Thermophysical Properties of Ti3SiC2 MAX Phase Composites with SiC Reinforcement

In the present work, dense (∼100%) Ti 3 SiC 2 composites (TSC) are processed along with 20 vol% of SiC reinforcement (TSC20) via spark plasma sintering at 1400°C, 40 MPa, 15 min, and dynamic vacuum environment. Thermal expansion of both the composites increases from RT to 1273 K and linear fitting of data yields coefficient of thermal expansion (CTE) of 9.4 × 10 −6 K −1 for TSC which decreases to 8.3 × 10 −6 K −1 for TSC20. With increase in temperature from RT to 773 K, specific heat for both TSC and TSC20 composites is observed to increase from 598-850 J.kg −1 .K −1 , whereas thermal diffusivity and thermal conductivity values decrease with testing temperature. SiC reinforcement in Ti 3 SiC 2 resulted in improved thermal diffusivity from 12.7 to 18.7 mm 2 .s −1 and thermal conductivity from ∼57 to ∼79 W.m −1 .K −1 at RT. However, with increase in temperature (773 K), thermal diffusivity and conductivity decrease, and values get closer for both TSC and TSC20 composites. Further extrapolation of thermal conductivity data showed cross-over at ∼973 K due to domination of phonon-phonon scattering and thus lower values of thermal conductivity for TSC20 than TSC. Therefore, reduced CTE and higher thermal conductivity of TSC20 make it a viable choice for applications in high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Incorporating uncertainty for enhanced leaderboard scoring and ranking in data competitions

Data competitions have become a popular and cost-effective approach for crowdsourcing versatile solutions from diverse expertise. Current practice relies on the simple leaderboard scoring based on a given set of competition data for ranking competitors and distributing the prize. However, a disadvantage of this practice in many competitions is that a slight difference in the scores due to the natural variability of the observed data could result in a much larger difference in the prize amounts. In this article, we propose a new strategy to quantify the uncertainty in the rankings and scores from using different data sets that share common characteristics with the provided competition data. By using a bootstrap approach to generate many comparable data sets, the new method has four advantages over current practice. Furthermore, during the competition, it provides a mechanism for competitors to get feedback about the uncertainty in their relative ranking. After the competition, it allows the host to gain a deeper understanding of the algorithm performance and their robustness across representative data sets. It also offers a transparent mechanism for prize distribution to reward the competitors more fairly with superior and robust performance. Finally, it has the additional advantage of being able to explore what results might have looked like if competition goals evolved from their original choices. The implementation of the strategy is illustrated with a real data competition hosted by Topcoder on urban radiation search.

42 ENGINEERING↗
DOE OSTI2025

The FRIB Decay Station: New Horizons with Rare Isotopes

In May 2022, the Facility for Rare Isotope Beams (FRIB), located on the campus of Michigan State University (MSU), began delivering exotic isotopes to an international community of scientists. New discoveries are now being reported from radioactive decay of neutron-rich nuclei near N = 20 and N = 28.FRIB is expected to produce roughly 80% of the unstable or radioactive isotopes predicted to exist up to uranium (Z = 92). The new user facility is supported by the U.S. Department of Energy, and it is operated by MSU. A high-power superconducting linear accelerator, shaped like a paper-clip, drives the production of these rare isotopes by colliding stable nuclei moving at half the speed of light with a rotating, water-cooled graphite tar-get. These collisions cause the primary stable beam to fragment into a wide variety of unstable nuclei, which can be subsequently filtered through a multistage magnetic separator, the Advanced Rare Isotope Separator, and transported to one of several experimental stations. The FRIB Decay Station initiator (FDSi) (see Figure 1) was developed to enable comprehensive radio-active decay studies of the exotic nuclei produced by FRIB and it was used in the first two experiments in 2022. Further, the FDSi is a highly reconfigurable multidetector system with two focal planes (FP1 for discrete spectroscopy and FP2 for total absorption spectroscopy) that can be optimized for the specific science goals of each experiment. It is designed, built, and operated by a community of users with the sup-port of U.S. funding agencies, including the Department of Energy and National Science Foundation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

The Need for a New LLNL Pulsed Sphere Neutron Leakage Spectra Series

Here, it is shown that spectra measured as part of the Lawrence Livermore National Laboratory Pulsed Sphere (LPS) program offer decisive information to locate formatting or physics issues in nuclear data of key interest for fusion reactor simulations. However, experiments from this measurement series are not benchmarks. For instance, their uncertainties are incomplete. There are also many open questions—e.g., on the setup, the detector response, and whether LPS are accurately modeled—that cannot be answered anymore given the limited documentation and that many of the experimenters are no longer actively working. This limited knowledge has implications when one tries to adjust nuclear data to LPS spectra. Usually, one adjusts to benchmarks representing an application with the hope to get more precise nuclear data for the application of interest where differential data might be scarce and/or to reduce nuclear data uncertainties in the application simulations. However, it is demonstrated that adjustment with LPS spectra without accounting for missing uncertainties and modeling potential biases in the experimental data leads to adjusted data that are highly unphysical. That means adjusted data differ significantly from evaluated data based on information from differential experiments; also, application quantities predicted with the adjusted data deviate distinctly from experimental ones. While we can approximate our limited knowledge on these experiments with Gaussian processes in the adjustment process, this modeling of bias is arbitrary rather than based on a physics explanation, calling into doubt the validity of resulting adjusted data. Thus, we discuss here the need for a new measurement series, learning from the strengths and weaknesses of the LPS program, to yield decisive and well-benchmarked integral experiments to support fusion reactor research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

In-situ study of rules of nanostructure evolution, severe plastic deformations, and friction under high pressure

Severe plastic deformations under high pressure are used to produce nanostructured materials but were studied ex-situ. Rough diamond anvils are introduced to reach maximum friction equal to yield strength in shear and the first in-situ study of the evolution of the pressure-dependent yield strength and radial distribution of nanostructural parameters are performed for severely pre-deformed Zr. ω-Zr behaves like perfectly plastic, isotropic, and strain-path-independent and reaches steady values of the crystallite size and dislocation density, which are pressure-, strain- and strain-path-independent. However, steady states for a-Zr obtained with smooth and rough anvils are different, causing major challenge in plasticity theory. In-situ study of severe plastic deformation of α-Zr with rough diamond anvils revealed that pressure-dependent yield strength, crystallite size, and dislocation density are getting steady and plastic strain- and strain-path-independent.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Precision Tests of the Nonlinear Mode Coupling of Anisotropic Flow via High-Energy Collisions of Isobars

Valuable information on dynamics of expanding fluids can be inferred from the response of such systems to perturbations in their initial geometry. We apply this technique in high-energy 96 Ru+ 96 Ru and 96 Zr+ 96 Zr collisions to scrutinize the expansion dynamics of the quark-gluon plasma, where the initial geometry perturbations are sourced by the differences in deformations and radial profiles between 96 Ru and 96 Zr, and the collective response is captured by the change in anisotropic flow V n between the two collision systems. Using a transport model, we analyze how the nonlinear coupling between lower-order flow harmonics V 2 and V 3 to the higher-order flow harmonics V 4 and V 5 , expected to scale as V 4 NL = χ 4 V 2 2 and V 5NL = χ 5 V 2 V 3 , gets modified as one moves from 96 Ru+ 96 Ru to 96 Zr+ 96 Zr systems. We find that these scaling relations are valid to high precision: variations of order 20% in V 4NL and V 5NL due to differences in quadrupole deformation, octupole deformation, and nuclear skin modify χ 4 and χ 5 by about 1–2%. Percent-level deviations are however larger than the expected experimental uncertainties and could be measured. Therefore, collisions of isobars with different nuclear structures are a unique tool to isolate subtle nonlinear effects in the expansion of the quark-gluon plasma that would be otherwise impossible to access in a single collision system.

Physics↗