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Results for “mixing state”

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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spin dynamics of [1,2- 13 C 2 ]pyruvate hyperpolarization by parahydrogen in reversible exchange at micro Tesla fields

Hyperpolarization of 13 C-pyruvate via Signal Amplification By Reversible Exchange (SABRE) is an important recent discovery because of both the relative simplicity of hyperpolarization and the central biological relevance of pyruvate as a biomolecular probe for in vitro or in vivo studies. Here, we analyze the [1,2- 13 C 2 ]pyruvate-SABRE spin system and its field dependence theoretically and experimentally. We provide first-principles analysis of the governing 4-spin dihydride- 13 C 2 Hamiltonian and numerical spin dynamics simulations of the 7-spin dihydride- 13 C 2 –CH 3 system. Furthermore, the analytical and the numerical results are compared to matching systematic experiments. With these methods we unravel the observed spin state mixing of singlet states and triplet states at microTesla fields and we also analyze the dynamics during transfer from micro-Tesla field to high field for detection to understand the resulting spectra from the [1,2- 13 C 2 ]pyruvate-SABRE system.

13C pyruvate↗
DOE OSTI2022

One- and two-qubit gate infidelities due to motional errors in trapped ions and electrons

In this work, we derive analytic formulas that determine the effect of error mechanisms on one- and two-qubit gates in trapped ions and electrons. First, we analyze and derive expressions for the effect of driving field inhomogeneities on one-qubit gate fidelities. Second, we derive expressions for two-qubit gate errors, including static motional frequency shifts, trap anharmonicities, field inhomogeneities, heating, and motional dephasing. We show that, for small errors, each of our expressions for infidelity converges to its respective numerical simulation; this shows that our formulas are sufficient for determining error budgets for high-fidelity gates, obviating numerical simulations in future projects. All of the derivations are general to any internal qubit state, and any mixed state of the ion crystal's motion that is diagonal in the Fock state basis. Our treatment of static motional frequency shifts, trap anharmonicities, heating, and motional dephasing apply to both laser-based and laser-free gates, while our treatment of field inhomogeneities applies to laser-free systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

The response field and the saddle points of quantum mechanical path integrals

Highlights: • Moyal quantum mechanics and Marinov’s path integral. • Classical and semiclassical limits of Marinov’s path integral. • Oscillating functional integrals. • Instantons of the Marinov’s path integral. In quantum statistical mechanics, Moyal’s equation governs the time evolution of Wigner functions and of more general Weyl symbols that represent the density matrix of arbitrary mixed states. A formal solution to Moyal’s equation is given by Marinov’s path integral. In this paper we demonstrate that this path integral can be regarded as the natural link between several conceptual, geometric, and dynamical issues in quantum mechanics. A unifying perspective is achieved by highlighting the pivotal role which the response field, one of the integration variables in Marinov’s integral, plays for pure states even. The discussion focuses on how the integral’s semiclassical approximation relates to its strictly classical limit; unlike for Feynman type path integrals, the latter is well defined in the Marinov case. The topics covered include a random force representation of Marinov’s integral based upon the concept of “Airy averaging”, a related discussion of positivity-violating Wigner functions describing tunneling processes, and the role of the response field in maintaining quantum coherence and enabling interference phenomena. The double slit experiment for electrons and the Bohm–Aharonov effect are analyzed as illustrative examples. Furthermore, a surprising relationship between the instantons of the Marinov path integral over an analytically continued (“Wick rotated”) response field, and the complex instantons of Feynman-type integrals is found. The latter play a prominent role in recent work towards a Picard–Lefschetz theory applicable to oscillatory path integrals and the resurgence program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Exploring thermal state in mixed immersive virtual environments

Combining immersive virtual environment (IVE) with a controlled environment is a potential solution for analyzing human thermal experience during building design. Existing studies in this field have not adequately analyzed scenarios involving stabilized comfortable and uncomfortable temperature conditions using both thermal state votes and physiological responses, or the influence of the seasons. By combining IVE with a climate chamber, called mixed IVE (MIVE) in this study, experiments were conducted to test the hypothesis that participants' virtual experience did not significantly alter their thermal experience compared to their in-situ experience. Response variables were the control temperature distribution, the thermal state vote (at temperature steps 18.3 °C, 23.8 °C, and 29.4 °C), and physiological responses (heart rate and skin temperature). The results show that the first two response variables were not significantly different between the MIVE and in-situ settings (except for one case). Due to the heat development of the head mounted display device, the mean forehead skin temperature in the MIVE experiments was significantly higher than that in the in-situ experiments in most cases. Furthermore, such difference in skin temperature did not seem to affect general thermal state votes. In addition, significant skin temperature differences at some locations were also observed between the MIVE and in-situ settings.

42 ENGINEERING↗
DOE OSTI2022

Electronic Configuration Assignments for UO from Electric Dipole Moment Measurements

Diatomic UO has more than 48 bound states within 10000 cm -1 of the ground state. This electronic state congestion has been attributed to interleaved states from the electronic configurations U 2+ ($5f^37s$)O 2- and U 2+ ($5f^27s^2$)O 2- , respectively. Ligand field theory predicts that each electronic configuration will exhibit states with distinguishable, characteristic vibrational and rotational constants. However, vibronic state mixing modifies the observed vibration–rotation constants, leading to uncertainty in the configurational assignments. The permanent electric dipole moment ($μ_e$) of an electronic state should also manifest a value that is characteristic of the parent electronic configuration. $μ_e$ and other electrostatic and magnetostatic properties should be less influenced by the vibronic state mixing, providing more robust indicators for configurational assignments. In the present study, we have measured the $μ_e$ values for four electronic states of UO. Here, the results clearly demonstrate that the ground state (X(1)4) and the first electronically excited state ((2)4) are derived from the U 2+ ($5f^37s$)O 2– and U 2+ ($5f^27s^2$)O 2– configurations, respectively.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRSDate not supplied

FUTURE LEVELS OF AEROSOLS & RADIATIVE FORCING OVER THE ARCTIC

The Arctic Monitoring and Assessment Programme (AMAP) is currently assessing the impacts of Short-Lived Climate Forcers (SLCF) on Arctic climate and air quality. In support of the assessment, we used the NASA Goddard Institute of Space Sciences (GISS) Earth System Model (modelE2.1), with prescribed sea surface temperature and sea-ice fraction, to simulate SLCF concentrations globally between 1995 and 2015. Two simulations were conducted, using the One-Moment Aerosol (OMA) and the Multiconfiguration Aerosol TRacker of mIXing state (MATRIX) aerosol modules. OMA is a mass-based scheme in which aerosols are assumed to remain externally mixed and have a prescribed and constant size distribution, while MATRIX is an aerosol microphysics scheme based on the quadrature method of moments, which is able to explicitly simulate the mixing state of aerosols. Anthropogenic emissions from the ECLIPSE v6b emissions database were used, along with emissions from aircrafts and open biomass burning from the Coupled Model Intercomparison Project Phase 6 (CMIP6), while the natural emissions of sea salt, DMS, isoprene and dust are calculated interactively. The simulated monthly surface concentrations of sulfate (SO4), black carbon (BC), organic carbon (OA), and ozone (O3) are compared with observations from a set of Arctic stations, extracted from the EBAS and IMPROVE databases, as well as a few additional locations. Simulated aerosol optical depths (AOD) are also compared with Advanced Very-High Resolution Radiometer (AVHRR). The study will present the evaluation of the modelE2.1 in simulating SLCF levels over the Arctic using different aerosol schemes, along with observed and simulated trends of SLCFs over the Arctic between 1995 and 2015.

Aersosols↗
NASA NTRSDate not supplied

Coupling of Dust Mineralogy to Radiation in NASA GISS ModelE: Impact Upon Dust Optical Properties and Direct Radiative Effect

Estimates of dust direct radiative effect (DRE) are still largely uncertain mainly due to the poor constraining of regional variations of dust absorption, whose known connection with mineral composition is still largely neglected by most Earth System Models. The inaccurate knowledge of soil mineralogy and insufficient measurements of dust physical and optical properties still present the main challenges for a proper representation of the dust-radiation interaction in climate models. We recently upgraded the coupling of dust minerals to shortwave radiation in the NASA GISS ModelE. In particular, we extended the interaction to online-calculated minerals and implemented two different mixing configurations: i) external mixing of three main mineral components and ii) internal mixing of all minerals, allowing a dynamic fraction of iron oxides. We used a semi-empirical approach for the optical calculations, mostly based on aerosol chamber measurements from natural soils, aiming to reduce the influence of uncertain assumptions on the optical properties and mixing state of individual minerals. In this contribution, we present the results of our first calculations of dust optical properties and DREs based on different mixing configurations of interactive minerals. We show the changes to dust optical depth and single scattering albedo, with respect to the control case using homogeneous dust composition, and the consequent global and regional variations in dust DREs at the top of atmosphere and at surface. We also compare the model optical properties with AERONET data, filtered to identify dust scenes. We find that accounting for the diverse properties of dust minerals modifies the pattern of regional dust absorption and therefore its impact upon climate. We also show that the mineralogy effect is sensitive to the assumed mixing state of minerals.

dust direct radiative effect↗
DOE OSTI2021

Biomass burning aerosols in most climate models are too absorbing

Uncertainty in the representation of biomass burning (BB) aerosol composition and optical properties in climate models contributes to a range in modeled aerosol effects on incoming solar radiation. Depending on the model, the top-of-the-atmosphere BB aerosol effect can range from cooling to warming. By relating aerosol absorption relative to extinction and carbonaceous aerosol composition from 12 observational datasets to nine state-of-the-art Earth system models/chemical transport models, we identify varying degrees of overestimation in BB aerosol absorptivity by these models. Modifications to BB aerosol refractive index, size, and mixing state improve the Community Atmosphere Model version 5 (CAM5) agreement with observations, leading to a global change in BB direct radiative effect of -0.07 W m -2 , and regional changes of -2 W m -2 (Africa) and -0.5 W m -2 (South America/Temperate). Our findings suggest that current modeled BB contributes less to warming than previously thought, largely due to treatments of aerosol mixing state.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

Noisy bases in Hilbert space: A new class of thermal coherent states and their properties

Coherent mixed states (or thermal coherent states) associated with the displaced harmonic oscillator at finite temperature, are introduced as a 'random' (or 'thermal' or 'noisy') basis in Hilbert space. A resolution of the identity for these states is proved and used to generalize the usual coherent state formalism for the finite temperature case. The Bargmann representation of an operator is introduced and its relation to the P and Q representations is studied. Generalized P and Q representations for the finite temperature case are also considered and several interesting relations among them are derived.

Vourdas, A.↗
DOE OSTI2024

Benchmarking highly entangled states on a 60-atom analogue quantum simulator

Abstract Quantum systems have entered a competitive regime in which classical computers must make approximations to represent highly entangled quantum states 1,2 . However, in this beyond-classically-exact regime, fidelity comparisons between quantum and classical systems have so far been limited to digital quantum devices 2–5 , and it remains unsolved how to estimate the actual entanglement content of experiments 6 . Here, we perform fidelity benchmarking and mixed-state entanglement estimation with a 60-atom analogue Rydberg quantum simulator, reaching a high-entanglement entropy regime in which exact classical simulation becomes impractical. Our benchmarking protocol involves extrapolation from comparisons against an approximate classical algorithm, introduced here, with varying entanglement limits. We then develop and demonstrate an estimator of the experimental mixed-state entanglement 6 , finding our experiment is competitive with state-of-the-art digital quantum devices performing random circuit evolution 2–5 . Finally, we compare the experimental fidelity against that achieved by various approximate classical algorithms, and find that only the algorithm we introduce is able to keep pace with the experiment on the classical hardware we use. Our results enable a new model for evaluating the ability of both analogue and digital quantum devices to generate entanglement in the beyond-classically-exact regime, and highlight the evolving divide between quantum and classical systems.

Science & Technology - Other Topics↗
DOE OSTI2021

Cloud condensation nuclei characteristics at the Southern Great Plains site: role of particle size distribution and aerosol hygroscopicity

The activation ability of aerosols as cloud condensation nuclei (CCN) is crucial in climate and hydrological cycle studies, but their properties are not well known. We investigated the long-term measurements of atmospheric aerosol properties, CCN concentrations (N CCN ) at supersaturation (SS = 0.1%–1.0%), and hygroscopicity at the Department of Energy's Southern Great Plains (SGP) site to illustrate the dependence of N CCN on aerosol properties and transport pathways. Cluster analysis was applied to the back trajectories of air masses to investigate their respective source regions. The results showed that aged biomass burning aerosols from Central America were characterized by higher accumulation mode particles (N accu ; median value 805 cm -3 ) and relatively high aerosol hygroscopicity (κ; median value ~0.25) values that result in the higher CCN activation and relatively high N CCN (median value 258–1578 cm -3 at a SS of 0.1%–1.0%). Aerosols from the Gulf of Mexico were characterized by higher N accu (~35%), and N CCN (230–1721 cm -3 at a SS of 0.1%–1.0%) with the lowest κ (~0.17). In contrast, relatively high nucleation mode particles (N nucl ; ~20%) and low N CCN (128–1553 cm -3 at a SS of 0.1%–1.0%) with higher κ (~0.30) values were observed on the aerosols associated with a westerly wind. The results indicate particle size as the most critical factor influencing the ability of aerosols to activate, whereas the effect of chemical composition was secondary. Our CCN closure analysis suggests that chemical composition and mixing state information are more crucial at lower SS, whereas at higher SS, most particles become activated regardless of their chemical composition and size. This study affirms that soluble organic fraction information is required at higher SS for better N CCN prediction, but both the soluble organics fraction and mixing state are vital to reduce the N CCN prediction uncertainty at lower SS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Solid-State Mixed-Potential Electrochemical Sensors for Natural Gas Leak Detection and Quality Control (Final Technical Report)

Mitigation of methane emissions are a critical factor to limiting the impact of the natural gas industry on global climate change. Throughout the period of 2020-2024, the University of New Mexico and its commercialization partner and subcontractor, SensorComm Technologies, Inc. (SCT), have worked together to develop a low-cost Artificial Intelligence (AI)-driven Internet of Things (IoT)-based multi-gas sensor platform for methane emissions detection. In the final year of the project, we extended this work to include hydrogen detection in support of a transition to a hydrogen economy where hydrogen could be transported through existing natural gas infrastructure. Mixed potential electrochemical sensors were first prototyped by ceramic additive manufacturing and then transitioned to conventional ceramic manufacturing tape casting and screen-printing technologies in preparation for mass production. Demonstrated limits of detection of 5 ppm of methane in natural gas and 1 ppm of hydrogen were measured. These limits of detection are among the lowest of solid-state electrochemical sensors that have been reported in the literature or available in the industry. Machine learning algorithms were developed to identify natural gas mixtures with > 98% accuracy level and quantify methane concentrations at 97% accuracy. The presence of hydrogen could also be identified, and its concentration quantified at these accuracy levels. These algorithms were optimized for running on portable computing hardware which enabled > 1 Hz processing rates. A portable packaged IoT system was integrated with the electrochemical sensor in collaboration with SCT. The package consists of readout electronics with < 1 mV resolution, sensor temperature control, and data transmission over cellular wireless and/or Wi-Fi networks. Field testing was performed in two rounds at Colorado State University’s Methane Emissions Technology Evaluation Center (CSU METEC). The first round of testing demonstrated successful measurements of methane from an underground natural gas leak of 20 standard liters per minute (SLPM), which agreed with previously published literature using more sophisticated and expensive analytical equipment. The second round of testing showed that an above ground leak of 2 SLPM of hydrogen could be detected at 32 ft. This project has resulted in six published peer reviewed journal articles, over ten presentations at professional conferences, and one full patent application filed in 2023. Future work on this project includes increased sensitivity, higher production yields, and applications in the hydrogen safety and flare emissions monitoring spaces.

03 NATURAL GAS↗
DOE OSTI2024

Quantifying the Diversity of an Atmospheric Aerosol Population in an Arctic Oil Field on a Single‐Particle Level

As the Arctic rapidly warms, sea ice extent is decreasing and oil and gas extraction activities are expanding. Local combustion emissions affect the Arctic atmospheric aerosol chemical mixing state (the distribution of chemical species across the aerosol population), which impacts climate-relevant properties. Bulk and single-particle measurements of submicron aerosols were conducted at Oliktok Point, Alaska within the North Slope of Alaska oil fields. In this work, we quantify aerosol diversity using online single-particle mass spectrometry data (32,880 individual particles), offline single-particle microscopy data (20,912 individual particles), and online bulk aerosol mass spectrometry and aethalometer data. This method was used to derive individual particle mass fractions for both refractory and non-refractory material within distinct particle types. Single-particle, average single-particle, and bulk population diversities (D i , D α , D γ , respectively) and mixing state indices (χ) were calculated for the data set. Calculated D i values were generally low (2.2 ± 0.6), as individual particle masses were dominated by a few chemical species of interest. Aged aerosol particles (those internally mixed with nitrate and/or sulfate) exhibited higher D i values (>3) compared to recently emitted (fresh) aerosol particles. During oil field plume periods, D α values approached three due to the abundance of diesel combustion particles, which were rich in sulfate, black carbon, and organic aerosol. Overall, the submicron aerosol population within the Arctic oil fields was found to be relatively externally mixed (χ < 50%), due to the constant local emissions within oil fields combining with background aerosol and locally emitted sea spray aerosol at the coastal site.

Wu, J.↗
DOE OSTI2021

Broadband X-ray ptychography using multi-wavelength algorithm

Ptychography is a rapidly developing scanning microscopy which is able to view the internal structures of samples at a high resolution beyond the illumination size. The achieved spatial resolution is theoretically dose-limited. A broadband source can provide much higher flux compared with a monochromatic source; however, it conflicts with the necessary coherence requirements of this coherent diffraction imaging technique. In this paper, a multi-wavelength reconstruction algorithm has been developed to deal with the broad bandwidth in ptychography. Compared with the latest development of mixed-state reconstruction approach, this multi-wavelength approach is more accurate in the physical model, and also considers the spot size variation as a function of energy due to the chromatic focusing optics. Therefore, this method has been proved in both simulation and experiment to significantly improve the reconstruction when the source bandwidth, illumination size and scan step size increase. It is worth mentioning that the accurate and detailed information of the energy spectrum for the incident beam is not required in advance for the proposed method. Further, we combine multi-wavelength and mixed-state approaches to jointly solve temporal and spatial partial coherence in ptychography so that it can handle various disadvantageous experimental effects. The significant relaxation in coherence requirements by our approaches allows the use of high-flux broadband X-ray sources for high-efficient and high-resolution ptychographic imaging.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Measurement report: Role of organic coating and chemical composition on ice nucleation potential of atmospheric particles in European Arctic

Understanding the ice nucleation (IN) potential of Arctic aerosols is critical for predicting their influence on cloud formation and water cycles in this vulnerable region. This study investigates the role of particle composition, organic coatings, and aerosol sources in modulating ice nucleating particle (INPs) abundance across five aerosol samples collected at the Gruvebadet Observatory Station in Ny-Ålesund, Svalbard. The IN potential of Arctic aerosol particles was studied by investigating chemical, morphological, and INP abundance measurements. Single-particle analyses revealed distinct differences in mixing state, organic volume fraction (OVF), and organic coating morphology across samples. OVF distributions were linked to particle origin, with marine-influenced Na-rich particles often exhibiting thin organic coatings, while long-range transported particles showed thicker organic coatings. Biogenic contributions, though variable, were linked to heat-sensitive INPs, suggesting a role for labile biological macromolecules under certain meteorological conditions. Spearman rank correlation analysis between particle composition and immersion-mode INP concentrations at two freezing temperatures indicated that organic-rich and Na-rich particles were positively associated with enhanced INP abundance. However, discrepancies in INP abundance were observed for particles with thicker organic coatings, where the morphological configuration of the organic material may play a role. The results highlight that Arctic INP variability is governed not only by chemical composition but also by the morphological configuration of organic material, which can either enhance or inhibit ice nucleation depending on its abundance, distribution, thickness, and mixing state. These findings underscore the combined influence of source regions, atmospheric processing, and organic–inorganic interactions in shaping Arctic aerosol freezing behavior.

Lata, Nurun Nahar [Pacific Northwest National Labo↗