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DOE OSTI2021

Magnetism in curved geometries

Curvature impacts physical properties across multiple length scales, ranging from the macroscopic scale, where the shape and size vary drastically with the curvature, to the nanoscale at interfaces and inhomogeneities in materials with structural, chemical, electronic, and magnetic short-range order. In quantum materials, where correlations, entanglement, and topology dominate, the curvature opens the path to novel characteristics and phenomena that have recently emerged and could have a dramatic impact on future fundamental and applied studies of materials. Particularly, magnetic systems hosting non-collinear and topological states and 3D magnetic nanostructures strongly benefit from treating curvature as a new design parameter to explore prospective applications in the magnetic field and stress sensing, microrobotics, and information processing and storage. This Perspective gives an overview of recent progress in synthesis, theory, and characterization studies and discusses future directions, challenges, and application potential of the harnessing curvature for 3D nanomagnetism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2005

"Ames Research Center: Linking our Origins to our Future"

Our research traces a path from interstellar materials to inhabited worlds and beyond. We examine how protoplanetary disks evolve and form terrestrial planets, the evolutionary paths of habitable planets, and how external factors (e.g., orbital eccentricity) and internal factors (atmospheric circulation) affect habitability. We trace, spectroscopically and chemically, the evolution of organic molecules from the interstellar medium onto habitable bodies. We examine how membranes might form under prebiotic planetary conditions. We evolve proteins capable of sustaining early metabolism, such as synthesis of biopolymers and transport of ions across membranes. We estimate the frequency of finding a functional prebiotic protein that formed spontaneously. We characterize the formation of diagnostic microbial biosignatures in rock-hosted ecosystems in ophiolite springs as an analog for subsurface life within our solar system, and photosynthetic microbial mats as biota that could be detected on extrasolar planets. We develop quantitative models that simulate energy relationships, biogeochemical cycling, trace gas exchange, and biodiversity. We examine the effects of climate variability on a vegetation-rich biosphere over intermediate time scales, using South American ecosystems as a model. We address natural transport of life beyond its planet of origin, such as on a meteorite, where survivors must withstand radiation, desiccation, and time in transit. We fly organisms and ecosystems in low Earth orbit to test their resistance to space. The Ames E&PO program disseminates these themes to national- and international-scale audiences through partnerships with the California Academy of Sciences, Yellow stone National Park, New York Hall of Science, and several K-14 educational organizations.

DesMarais, David J.↗

DOE OSTI2023

Dynamic Stabilization of Metastable States in Triple-Well Ferroelectric Sn 2 P 2 S 6

Polarization dynamics in ferroelectric materials is governed by the effective potential energy landscape of the order parameter. The unique aspect of ferroelectrics compared to many other transitions is the possibility of more than two potential wells, leading to complicated energy landscapes with new fundamental and functional properties. In this work, direct dynamic evidence is revealed of a triple-well potential in the metal thiophosphate Sn 2 P 2 S 6 compound using multivariate scanning probe microscopy combined with theoretical simulations. The key finding is that the metastable zero polarization state can be accessed through a gradual switching process and is stabilized over a broad range of electric fields. Simulations confirm that the observed zero polarization state originates from a kinetic stabilization of the nonpolar state of the triple-well, as opposed to domain walls. Dynamically, the triple-well of Sn 2 P 2 S 6 becomes equivalent to antiferroelectric hysteresis loops. Therefore, this material combines the robust and well-defined domain structure of a proper ferroelectric with dynamic hysteresis loops present in antiferroelectrics. Moreover, the triple-well enhances mem-capacitive effects in Sn 2 P 2 S 6 , which are forbidden for ideal double-well ferroelectrics. These findings provide a path to tunable electronic elements for beyond binary high-density computing devices and neuromorphic circuits based on dynamic properties of the triple-well.

36 MATERIALS SCIENCE↗

NASA NTRS2008

Reusability Studies for Ares I and Ares V Propulsion

With a mission to continue to support the goals of the International Space Station (ISS) and explore beyond Earth orbit, the United States National Aeronautics and Space Administration (NASA) is in the process of launching an entirely new space exploration initiative, the Constellation Program. Even as the Space Shuttle moves toward its final voyage, Constellation is building from nearly half a century of NASA spaceflight experience, and technological advances, including the legacy of Shuttle and earlier programs such as Apollo and the Saturn V rocket. Out of Constellation will come two new launch vehicles: the Ares I crew launch vehicle and the Ares V cargo launch vehicle. With the initial goal to seamlessly continue where the Space Shuttle leaves off, Ares will firstly service the Space Station. Ultimately, however, the intent is to push further: to establish an outpost on the Moon, and then to explore other destinations. With significant experience and a strong foundation in aerospace, NASA is now progressing toward the final design of the First Stage propulsion system for the Ares I. The new launch vehicle design will considerably increase safety and reliability, reduce the cost of accessing space, and provide a viable growth path for human space exploration. To achieve these goals, NASA is taking advantage of Space Shuttle hardware, safety, reliability, and experience. With efforts to minimize technical risk and life-cycle costs, the First Stage office is again pulling from NASA's strong legacy in aerospace exploration and development, most specifically the Space Shuttle Program. Trade studies have been conducted to evaluate lifecycle costs, expendability, and risk reduction. While many first stage features have already been determined, these trade studies are helping to resolve the operational requisites and configuration of the first stage element. This paper first presents an overview of the Ares missions and the genesis of the Ares vehicle design. It then looks at one of the most important trade studies to date, the "Ares I First Stage Expendability Trade Study." The purpose of this study was to determine the utility of flying the first stage as an expendable booster rather than making it reusable. To lower the study complexity, four operational scenarios (or cases) were defined. This assessment then included an evaluation of the development, reliability, performance, and transition impacts associated with an expendable solution. The paper looks at these scenarios from the perspectives of cost, reliability, and performance. The presentation provides an overview of the paper.

Williams, Thomas J.↗

NASA NTRS2023

Tracking Nonradial Outflows in Extreme Ultraviolet and White Light Solar Images

Understanding the solar corona requires knowledge of its dynamics through its various layers and subsequent connectivity to the heliosphere. This requires understanding the nature of the outflows and the physical transitions through the middle corona (∼1.5–6.0 Rs). While this region is still inaccessible to in situ measurements, remote sensing observations are available, but their interpretation can be controversial due to line-of-sight effects and the nonradial motion of outflowing structures close to the Sun (≤3.0 Rs). In this work, we describe a method to mitigate these challenges by generating nonradial height–time profiles of outflows by using advanced image processing techniques. The northern and southern boundaries of a large equatorial streamer during the 2008 solar minimum were identified in STEREO/SECCHI solar images, using two different methodologies based on thresholds of brightness and piecewise polynomial function fitting. To address line-of-sight issues, we used tomographic reconstruction of the 3D distribution of the coronal electron density based on SECCHI/COR2 images. Spectral analysis of the time series of the position angle of the streamer boundary revealed its oscillatory nature at some heights at 36–48 and 10.5–14.6 hr. Dividing the distance between the northern and southern streamer boundaries in equal parts at each height, we obtained nonradial height–time paths from which we generated nonradial profiles of corona/solar wind plasma outflow. We tracked outflows as they moved uninterruptedly from the Sun in EUVI, through COR1 and into COR2. Finally, we discuss the preliminary results of nonradial plane-of-sky velocities for a coronal mass ejection and two small-scale features.

Nathalia Alzate↗

NASA NTRS2008

Reusability Studies for Ares I and Ares V Propulsion

With a mission to continue to support the goals of the International Space Station (ISS) and explore beyond Earth orbit, the United States National Aeronautics and Space Administration (NASA) is in the process of launching an entirely new space exploration initiative, the Constellation Program. Even as the Space Shuttle moves toward its final voyage, Constellation is building from nearly half a century of NASA spaceflight experience, and technological advances, including the legacy of Shuttle and earlier programs such as Apollo and the Saturn V rocket. Out of Constellation will come two new launch vehicles: the Ares I crew launch vehicle and the Ares V cargo launch vehicle. With the initial goal to seamlessly continue where the Space Shuttle leaves off, Ares will firstly service the Space Station. Ultimately, however, the intent is to push further: to establish an outpost on the Moon, and then to explore other destinations. With significant experience and a strong foundation in aerospace, NASA is now progressing toward the final design of the First Stage propulsion system for the Ares I. The new launch vehicle design will considerably increase safety and reliability, reduce the cost of accessing space, and provide a viable growth path for human space exploration. To achieve these goals, NASA is taking advantage of Space Shuttle hardware, safety, reliability, and experience. With efforts to minimize technical risk and life-cycle costs, the First Stage office is again pulling from NASA s strong legacy in aerospace exploration and development, most specifically the Space Shuttle Program. Trade studies have been conducted to evaluate life-cycle costs, expendability, and risk reduction. While many first stage features have already been determined, these trade studies are helping to resolve the operational requisites and configuration of the first stage element. This paper first presents an overview of the Ares missions and the genesis of the Ares vehicle design. It then looks at one of the most important trade studies to date, the "Ares I First Stage Expendability Trade Study." The purpose of this study was to determine the utility of flying the first stage as an expendable booster rather than making it reusable. To lower the study complexity, four operational scenarios (or cases) were defined. This assessment then included an evaluation of the development, reliability, performance, and transition impacts associated with an expendable solution. This paper looks at these scenarios from the perspectives of cost, reliability, and performance.

Williams, Thomas J.↗

NASA NTRS2006

Statistical Analyses of Satellite Cloud Object Data From CERES: Boundary-layer Cloud Objects During 1998 El Nino - Part 4

Three boundary-layer cloud object types, stratus, stratocumulus and cumulus, that occurred over the Pacific Ocean during January-August 1998, are identified from the CERES (Clouds and the Earth s Radiant Energy System) single scanner footprint (SSF) data from the TRMM (Tropical Rainfall Measuring Mission) satellite. This study emphasizes the differences and similarities in the characteristics of each cloud-object type between the tropical and subtropical regions and among different size categories and among small geographic areas. Both the frequencies of occurrence and statistical distributions of cloud physical properties are analyzed. In terms of frequencies of occurrence, stratocumulus clouds dominate the entire boundary layer cloud population in all regions and among all size categories. Stratus clouds are more prevalent in the subtropics and near the coastal regions, while cumulus clouds are relatively prevalent over open ocean and the equatorial regions, particularly, within the small size categories. The largest size category of stratus cloud objects occurs more frequently in the subtropics than in the tropics and has much larger average size than its cumulus and stratocumulus counterparts. Each of the three cloud object types exhibits small differences in statistical distributions of cloud optical depth, liquid water path, TOA albedo and perhaps cloud-top height, but large differences in those of cloud-top temperature and OLR between the tropics and subtropics. Differences in the sea surface temperature (SST) distributions between the tropics and subtropics influence some of the cloud macrophysical properties, but cloud microphysical properties and albedo for each cloud object type are likely determined by (local) boundary-layer dynamics and structures. Systematic variations of cloud optical depth, TOA albedo, cloud-top height, OLR and SST with cloud object sizes are pronounced for the stratocumulus and stratus types, which are related to systematic variations of the strength of inversion with cloud object sizes, produced by large-scale subsidence. The differences in cloud macrophysical properties over small regions are significantly larger than those of cloud microphysical properties and TOA albedo, suggesting a greater control of (local) large-scale dynamics and other factors on cloud object properties. When the three cloud object types are combined, the relative population among the three types is the most important factor for determining the cloud object properties in a Pacific transect where the transition of boundary-layer cloud types takes place.

Xu, Kuan-Man↗

NASA NTRS2011

NASA Tech Briefs, November 2011

The topics include: 1) Flight Test Results from the Rake Airflow Gage Experiment on the F-15B; 2) Telemetry and Science Data Software System; 3) CropEx Web-Based Agricultural Monitoring and Decision Support; 4) High-Performance Data Analysis Tools for Sun-Earth Connection Missions; 5) Experiment in Onboard Synthetic Aperture Radar Data Processing; 6) Microfabrication of a High-Throughput Nanochannel Delivery/Filtration System; 7) Improved Design and Fabrication of Hydrated-Salt Pills; 8) Monolithic Flexure Pre-Stressed Ultrasonic Horns; 9) Cryogenic Quenching Process for Electronic Part Screening; 10) Broadband Via-Less Microwave Crossover Using Microstrip-CPW Transitions; 11) Wheel-Based Ice Sensors for Road Vehicles; 12) G-DYN Multibody Dynamics Engine; 13) Multibody Simulation Software Testbed for Small-Body Exploration and Sampling; 14) Propulsive Reaction Control System Model; 15) Licklider Transmission Protocol Implementation; 16) Core Recursive Hierarchical Image Segmentation; 17) Two-Stage Centrifugal Fan; 18) Combined Structural and Trajectory Control of Variable-Geometry Planetary Entry Systems; 19) Pressure Regulator With Internal Ejector Circulation Pump, Flow and Pressure Measurement Porting, and Fuel Cell System Integration Options; 20) Temperature-Sensitive Coating Sensor Based on Hematite; 21) Standardization of a Volumetric Displacement Measurement for Two-Body Abrasion Scratch Test Data Analysis; 22) Detection of Carbon Monoxide Using Polymer-Carbon Composite Films; 23) Substituted Quaternary Ammonium Salts Improve Low-Temperature Performance of Double-Layer Capacitors; 24) Sustainably Sourced, Thermally Resistant, Radiation Hard Biopolymer; 25) Integrated Lens Antennas for Multi-Pixel Receivers; 26) 180-GHz Interferometric Imager; 27) Maturation of Structural Health Management Systems for Solid Rocket Motors; 28) Validating Phasing and Geometry of Large Focal Plane Arrays; 29) Transverse Pupil Shifts for Adaptive Optics Non-Common Path Calibration; 30) Qualification of Fiber Optic Cables for Martian Extreme Temperature Environments; 31) Solid-State Spectral Light Source System; 32) Multiple-Event, Single-Photon Counting Imaging Sensor; 33) Surface Modeling to Support Small-Body Spacecraft Exploration and Proximity Operations; and 34) Achieving Exact and Constant Turnaround Ratio in a DDS-Based Coherent Transponder.

Source record↗

DOE OSTI2023

Coupled chemo-mechanical modeling of point-defect diffusion in a crystal plasticity fast Fourier transform framework

Below the yield strength and at moderate-to-high homologous temperatures, the inelastic deformation of metals is mostly governed/rate-controlled by vacancy diffusion-mediated processes. As a function of grain size, stress, temperature and dislocation content, vacancies (or atoms) can adopt preferential diffusion paths across grain interiors, along grain boundaries, or towards and along dislocations, resulting in climb and self-climb. In the steady state and under constant load, grain boundary and grain bulk vacancy diffusion-mediated plasticity have been described in seminal works by Coble and by Nabarro and Herring, respectively. Yet, the interplay between all aforementioned potential diffusion pathways has not been comprehensively mapped. This work presents a thermodynamically-consistent full-field model integrated within a voxel-based elasto-viscoplastic fast Fourier transform framework, which considers the coupling between the diffusion-mediated plasticity mechanisms. In the proposed approach, the kinetics and kinematics of plastic deformation due to vacancy diffusion along grain boundaries and grain bulk, as well as the exchange between grain boundaries and bulk are described explicitly. A homogenization approach at the voxel level is further introduced to simultaneously consider bulk and grain boundary diffusion in a numerically efficient fashion. The new formulation predicts the expected strain rate dependencies and the scaling of the steady-state creep rate with respect to grain size, temperature, and stress. Finally, the model predicts the transition from grain bulk to grain boundary-dominated diffusion with reduction in grain size, a significant step towards capturing transitions in deformation behavior without any phenomenological or ad-hoc adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

High Data Rate Architecture (HiDRA)

One of the greatest challenges in developing new space technology is in navigating the transition from ground based laboratory demonstration at Technology Readiness Level 6 (TRL-6) to conducting a prototype demonstration in space (TRL-7). This challenge is com- pounded by the relatively low availability of new spacecraft missions when compared with aeronautical craft to bridge this gap, leading to the general adoption of a low-risk stance by mission management to accept new, unproven technologies into the system. Also in consideration of risk, the limited selection and availability of proven space-grade components imparts a severe limitation on achieving high performance systems by current terrestrial technology standards. Finally from a space communications point of view the long duration characteristic of most missions imparts a major constraint on the entire space and ground network architecture, since any new technologies introduced into the system would have to be compliant with the duration of the currently deployed operational technologies, and in some cases may be limited by surrounding legacy capabilities. Beyond ensuring that the new technology is verified to function correctly and validated to meet the needs of the end users the formidable challenge then grows to additionally include: carefully timing the maturity path of the new technology to coincide with a feasible and accepting future mission so it flies before its relevancy has passed, utilizing a limited catalog of available components to their maximum potential to create meaningful and unprecedented new capabilities, designing and ensuring interoperability with aging space and ground infrastructures while simultaneously providing a growth path to the future. The International Space Station (ISS) is approaching 20 years of age. To keep the ISS relevant, technology upgrades are continuously taking place. Regarding communications, the state-of-the-art communication system upgrades underway include high-rate laser terminals. These must interface with the existing, aging data infrastructure. The High Data Rate Architecture (HiDRA) project is designed to provide networked store, carry, and forward capability to optimize data flow through both the existing radio frequency (RF) and new laser communications terminal. The networking capability is realized through the Delay Tolerant Networking (DTN) protocol, and is used for scheduling data movement as well as optimizing the performance of existing RF channels. HiDRA is realized as a distributed FPGA memory and interface controller that is itself controlled by a local computer running DTN software. Thus HiDRA is applicable to other arenas seeking to employ next-generation communications technologies, e.g. deep space. In this paper, we describe HiDRA and its far-reaching research implications.

DTN↗

DOE OSTI2022

Investigating the architecture and internal structure of the TOI-561 system planets with CHEOPS, HARPS-N, and TESS

ABSTRACT We present a precise characterization of the TOI-561 planetary system obtained by combining previously published data with TESS and CHEOPS photometry, and a new set of 62 HARPS-N radial velocities (RVs). Our joint analysis confirms the presence of four transiting planets, namely TOI-561 b (P = 0.45 d, R = 1.42 R⊕, M = 2.0 M⊕), c (P = 10.78 d, R = 2.91 R⊕, M = 5.4 M⊕), d (P = 25.7 d, R = 2.82 R⊕, M = 13.2 M⊕), and e (P = 77 d, R = 2.55 R⊕, M = 12.6 R⊕). Moreover, we identify an additional, long-period signal (>450 d) in the RVs, which could be due to either an external planetary companion or to stellar magnetic activity. The precise masses and radii obtained for the four planets allowed us to conduct interior structure and atmospheric escape modelling. TOI-561 b is confirmed to be the lowest density (ρb = 3.8 ± 0.5 g cm−3) ultra-short period (USP) planet known to date, and the low metallicity of the host star makes it consistent with the general bulk density-stellar metallicity trend. According to our interior structure modelling, planet b has basically no gas envelope, and it could host a certain amount of water. In contrast, TOI-561 c, d, and e likely retained an H/He envelope, in addition to a possibly large water layer. The inferred planetary compositions suggest different atmospheric evolutionary paths, with planets b and c having experienced significant gas loss, and planets d and e showing an atmospheric content consistent with the original one. The uniqueness of the USP planet, the presence of the long-period planet TOI-561 e, and the complex architecture make this system an appealing target for follow-up studies.

Lacedelli, G. (ORCID:0000000241977374)↗

DOE OSTI2023

Achieving superior mechanical properties: Tailoring multicomponent microstructure in AISI 9254 spring steel through a two-stage Q&P process and nanoscale carbide integration

In the pursuit of lightweight, durable steel, we have successfully developed a multicomponent structure in AISI 9254 spring steel using a two-stage quenching and partitioning (Q&P) process. The primary objective of this process was to engineer an optimized microstructure consisting of nanobainite, martensite, and nano-carbides. Utilizing the insights gained from the results of advanced techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and atom probe tomography (APT) performed on the as-received AISI 9254 spring steel, we refined the quenching and partitioning (Q&P) path, leading to the successful establishment of a bainitic transformation for superior mechanical properties. Our tensile tests revealed a high yield strength (≈ 1600 ± 25 MPa) and ultimate tensile strength (≈ 1850 ± 50 MPa), along with considerable elongation (≈ 11.15 ± 0.25%). We also identified that pre-formed martensite lath defects and high silicon content play crucial roles during the Q&P process, preventing carbide coalescence and increasing strain-hardening capacity. Finally, this study demonstrates the potential of a Q&P process to generate high-strength, ductile steel for automotive and aerospace applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Recovery of a high-pressure phase formed under laser-driven compression

The recovery of metastable structures formed at high pressure has been a long-standing goal in the field of condensed matter physics. While laser-driven compression has been used as a method to generate novel structures at high pressure, to date no high-pressure phases have been quenched to ambient conditions. Here we demonstrate, using in situ x-ray diffraction and recovery methods, the successful quench of a high-pressure phase which was formed under laser-driven shock compression. We show that tailoring the pressure release path from a shock-compressed state to eliminate sample spall, and therefore excess heating, increases the recovery yield of the high-pressure ω phase of zirconium from 0% to 48%. Our results have important implications for the quenchability of novel phases of matter demonstrated to occur at extreme pressures using nanosecond laser-driven compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2001

A Cloud-Resolving Simulation of Hurricane Bob (1991): Storm Structure and Eyewall Buoyancy

A numerical simulation of Hurricane Bob (1991) is conducted using the Penn State University-National Center for Atmospheric Research mesoscale model MM5 with a horizontal grid spacing of 1.3 Km on the finest nested mesh The model produces a realistic hurricane that intensifies slowly during the period of fine-scale simulation. Time-averaged results reveal the effects of storm motion. vertical shear, beta gyres and deformation forcing on the structure of radial inflow, vertical motion, and precipitation. Instantaneous model fields show that radial inflow in the eyewall is very intense near the surface but transitions to strong low-level outflow near the top of the boundary layer. The low-level structure is modulated by a wavenumber 2 disturbance that rotates around the eyewall at half the speed of the maximum tangential winds and is consistent with a vortex Rossby edge wave. The statistical distribution of vertical velocity in the eyewall indicates that the eyewall is composed of a small number of intense updrafts that account for the majority of the upward mass flux rather than a more gradual and symmetric eyewall circulation, consistent with the concept of hot towers. Tongues of high equivalent potential temperature, Theta(sub e), are seen along the inner edge of the eyewall updraft and within the low-level outflow. This air originates from outside of the eyewall with the highest theta(sub e) air coming from the layer closest to the surface after penetrating closest to the center. Occasionally, high Theta(sub e), air within the eye is drawn into the eyewall updrafts. The high Theta(sub e), air rising within the eyewall is shown to be associated with positive eyewall buoyancy with sufficient convective available potential energy along its path to produce relatively strong convective updrafts. Although the requirements for conditional symmetric instability are met within the eyewall and the air parcel trajectories follow slanted paths, the radial displacement of air parcels in the low-level outflow moves the air parcel sufficiently far away from the upper- warm core that the air becomes unstable to vertical displacements. Hence, convective instability rather than symmetric instability accounts for the stronger updrafts in the eyewall.

Braun, Scott A.↗

DOE OSTI2024

Low-energy enhancement in the magnetic dipole γ-ray strength functions of heavy nuclei

A low-energy enhancement (LEE), which was observed experimentally in the gamma-ray strength function (γSF) describing the decay of compound nuclei, would have profound effects on r-process nucleosynthesis if it persists in heavy neutron-rich nuclei. The LEE was shown to be a feature of the magnetic dipole (M1) strength function in configuration-interaction shell-model calculations in medium-mass nuclei. However, its existence in heavy open-shell nuclei remains an open question. Here, using a combination of many-body methods, we identify a LEE in the M1 γSFs of heavy samarium nuclei. In particular, we use the static-path plus random-phase approximation (SPA+RPA), which includes static and small-amplitude quantal fluctuations beyond the mean field. Using the SPA+RPA strength as a prior, we apply the maximum-entropy method (MEM) to obtain finite-temperature M1 γSFs from exact imaginary-time response functions calculated with the shell model Monte Carlo (SMMC) method. We find that the slope of the LEE in samarium isotopes is roughly independent of the average initial energy over a wide range below the neutron separation energy. As the neutron number increases, strength transfers to a low-energy excitation, which we interpret as the scissors mode built on top of excited states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1998

Line Assignments and Position Measurements in Several Weak CO2 Bands Between 4590/cm and 7930/cm

A substantial set of CO2 spectra from 4500 to 12000/cm has been obtained at Ames with 1500 m path length using a Bomem DA8 FTS. The signal/noise was improved compared to prior spectra obtained in this laboratory by including a filter wheel limiting the band-pass of each spectrum to several hundred per cm. We have measured positions of lines in several weak bands not previously resolved in laboratory spectra. Using our positions and assignments of lines of the Qbranch of the 31103-00001 vibrational band at 4591/cm, we have redetermined the rotational constants for the 31103f levels. Q-branch lines of this band were previously observed, but misassigned, in Venus spectra by Mandin. The current HITRAN values of the rotational constants for this level are incorrect due to the Q-branch misassignments. Our prior measurements of the 21122-00001 vibrational band at 7901/cm were limited to Q-and R-branch lines; with the improved signal/noise of these new spectra we have now measured lines in the weaker P branch. The 21122 (Gv = 790148/cm) levels are known to be perturbed by the 32211 (G(sub v) = 789757/cm) levels; new DND calculations predict that high-J lines of the forbidden 32211-00001 vibrational band 'borrow' intensity from the corresponding transitions of the 21122-00001 band. We have identified such Q- and R-branch transitions of the 32211-00001 band from 26 < J" < 44, based on our position measurements of lines in the 32211-02201 band at 6562/cm.

Giver, L. P.↗

DOE OSTI2022

Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa

Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

..beta..-Ketoadipic Acid Production in P. putida for Performance-Advantaged Nylons

Biomass derived chemicals can possess extended functionality, often in the form of heteroatoms like oxygen and nitrogen, that can enable performance advantaged properties in emergent materials. One illustrative example of this concept is ..beta..-ketoadipic acid (..beta..KA), a C6 dicarboxylic acid with a ketone in its backbone. ..beta..KA can be obtained via biological cultivation from aromatic compounds, sugars, and even waste plastics. When ..beta..KA is implemented into polymers, namely nylons, in place of adipic acid the overall material properties are increased. Specifically, the glass transition temperature (which is the measurement at which temperature a plastic softens) is increased by 69 degrees C and the water permeability is reduced by 20%. Molecular dynamic (MD) simulations reveal that the ..beta..-ketone in ..beta..KA leads to restricted movement across multiple backbone carbons when compared to adipic acid. Furthermore, MD simulations reveal that the ..beta..-ketone, when compared to no-ketone or an a-ketone, can lead to an increase in hydrogen bonding between neighboring chains. Both phenomena may help explain the molecular origin of the increases in polymer performance. Aside from performance advantages in thermomechanical performance, the production of ..beta..KA also is advantaged in its manufacturing. Although estimates for the minimum selling price (MSP) of ..beta..KA exceed adipic acid the manufacture of ..beta..KA would reduce supply chain energy and GHG emissions by >50% and >30% respectively. Further TEA analysis reveals that the MSP of ..beta..KA is primarily driven by the feedstock cost while the capital expenditures are driven largely by fermentation costs. Overall, the work presented within will be illustrative of how biomass derived molecules, namely ..beta..KA, can manifest performance advantages across multiple benchmarks and may enable a path to market for biomass-derived materials.

beta-ketoadipic acid↗