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All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Information Management to Mitigate Loss of Control Airline Accidents

Loss of control inflight continues to be the leading contributor to airline accidents worldwide and unreliable airspeed has been a contributing factor in many of these accidents. Airlines and the FAA developed training programs for pilot recognition of these airspeed events and many checklists have been designed to help pilots troubleshoot. In addition, new aircraft designs incorporate features to detect and respond in such situations. NASA has been using unreliable airspeed events while conducting research recommended by the Commercial Aviation Safety Team. Even after significant industry focus on unreliable airspeed, research and other evidence shows that highly skilled and trained pilots can still be confused by the condition and there is a lack of understanding of what the associated checklist(s) attempts to uncover. Common mode failures of analog sensors designed for measuring airspeed continue to confound both humans and automation when determining which indicators are correct. This paper describes failures that have occurred in the past and where/how pilots may still struggle in determining reliable airspeed when confronted with conflicting information. Two latest generation aircraft architectures will be discussed and contrasted. This information will be used to describe why more sensors used in classic control theory will not solve the problem. Technology concepts are suggested for utilizing existing synoptic pages and a new synoptic page called System Interactive Synoptic (SIS). SIS details the flow of flight critical data through the avionics system and how it is used by the automation. This new synoptic page as well as existing synoptics can be designed to be used in concert with a simplified electronic checklist (sECL) to significantly reduce the time to configure the flight deck avionics in the event of a system or sensor failure.

Etherington, Timothy J.↗
DOE OSTI2020

Modeling Unconventional Superconductivity at the Crossover between Strong and Weak Electronic Interactions

High-temperature superconductivity emerges in many different quantum materials, often in regions of the phase diagram where the electronic kinetic energy is comparable to the electron-electron repulsion. Describing such intermediate-coupling regimes has proven challenging as standard perturbative approaches are inapplicable. In this study, we employ quantum Monte Carlo methods to solve a multiband Hubbard model that does not suffer from the sign problem and in which only repulsive interband interactions are present. In contrast to previous sign-problem-free studies, we treat magnetic, superconducting, and charge degrees of freedom on an equal footing. We find an antiferromagnetic dome accompanied by a metal-to-insulator crossover line in the intermediate-coupling regime, with a smaller superconducting dome appearing in the metallic region. Across the antiferromagnetic dome, the magnetic fluctuations change from overdamped in the metallic region to propagating in the insulating region. Our findings shed new light on the intertwining between superconductivity, magnetism, and charge correlations in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Many-Body Resonance in a Correlated Topological Kagome Antiferromagnet

We use scanning tunneling microscopy to elucidate the atomically resolved electronic structure in the strongly correlated kagome Weyl antiferromagnet Mn 3 Sn. In stark contrast to its broad single-particle electronic structure, we observe a pronounced resonance with a Fano line shape at the Fermi level resembling the many-body Kondo resonance. We find that this resonance does not arise from the step edges or atomic impurities but the intrinsic kagome lattice. Moreover, the resonance is robust against the perturbation of a vector magnetic field, but broadens substantially with increasing temperature, signaling strongly interacting physics. We show that this resonance can be understood as the result of geometrical frustration and strong correlation based on the kagome lattice Hubbard model. Our results point to the emergent many-body resonance behavior in a topological kagome magnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Long-duration Venus lander for seismic and atmospheric science

An exciting and novel science mission concept called Seismic and Atmospheric Exploration of Venus (SAEVe) has been developed which uses high-temperature electronics to enable a three-order magnitude increase in expected surface life (120 Earth days) over what has been achieved to date. This enables study of long-term, variable phenomena such as the seismicity of Venus and near surface weather, near surface energy balance and atmospheric chemical composition. SAEVe also serves as a critical pathfinder for more sophisticated landers in the future. For example, first order seismic measurements by SAEVe will allow future missions to deliver better seismometers and systems to support the yet unknown frequency and magnitude of Venus events. SAEVe is focused on science that can be realized with low data volume instruments and will most benefit for temporal operations. The entire mission architecture and operations maximize science while minimizing energy usage and physical size and mass. The entire SAEVe system including its protective entry system is estimated to be around 45 kg and approximately 0.6 m diameter. These features allow SAEVe to be relatively cost effective and be easily integrated onto a Venus orbiter mission. The technologies needed to implement SAEVe are currently in development by several funded activities. Component and system level work is ongoing under NASA’s HOTTech program and by the Long Lived Insitu Solar System Explorer (LLISSE) project. The SAEVe long duration Venus lander promises groundbreaking science and is an ideal complimentary element to many future Venus orbiter missions being proposed or planned today.

Venus↗
NASA NTRS2004

COTS MEMS Flow-Measurement Probes

As an alternative to conventional tubing instrumentation for measuring airflow, designers and technicians at Glenn Research Center have been fabricating packaging components and assembling a set of unique probes that contain commercial off-the-shelf (COTS) microelectromechanical systems (MEMS) sensor chips. MEMS sensor chips offer some compelling advantages over standard macroscopic measurement devices. MEMS sensor technology has matured through mass production and use in the automotive and aircraft industries. At present, MEMS are the devices of choice for sensors in such applications as tire-pressure monitors, altimeters, pneumatic controls, cable leak detectors, and consumer appliances. Compactness, minimality of power demand, rugged construction, and moderate cost all contribute to making MEMS sensors attractive for instrumentation for future research. Conventional macroscopic flow-measurement instrumentation includes tubes buried beneath the aerodynamic surfaces of wind-tunnel models or in wind-tunnel walls. Pressure is introduced at the opening of each such tube. The pressure must then travel along the tube before reaching a transducer that generates an electronic signal. The lengths of such tubes typically range from 20 ft (approx.= 6 m) to hundreds of feet (of the order of 100 m). The propagation of pressure signals in the tubes damps the signals considerably and makes it necessary to delay measurements until after test rigs have reached steady-state operation. In contrast, a MEMS pressure sensor that generates electronic output can take readings continuously under dynamic conditions in nearly real time. In order to use stainless-steel tubing for pressure measurements, it is necessary to clean many tubes, cut them to length, carefully install them, delicately deburr them, and splice them. A cluster of a few hundred 1/16-in.- (approx.=1.6-mm-) diameter tubes (such clusters are common in research testing facilities) can be several inches (of the order of 10 cm) in diameter and could weigh enough that two technicians are needed to handle it. Replacing hard tubing with electronic chips can eliminate much of the bulk. Each sensor would fit on the tip of a 1/16-in. tube with room to spare. The Lucas NovaSensor P592 piezoresistive silicon pressure sensor was chosen for this project because of its cost, availability, and tolerance to extreme ambient conditions. The sensor chip is 1 mm square by 0.6 mm thick (about 0.039 by 0.039 by 0.024 in.) and includes 0.12-mm (approx.=0.005-in.) wire connection tabs. The figure shows a flow-angularity probe that was built by use of three such MEMS chips. It is planned to demonstrate this MEMS probe as an alternative to a standard tube-type "Cobra" probe now used routinely in wind tunnels and aeronautical hardware. This MEMS probe could be translated across a flow field by use of a suitable actuator, so that its accuracy and the shortness of its response time could be exploited to obtain precise dynamic measurements of a sort that cannot be made by use of conventional tubing-based instrumentation.

Redding, Chip↗
NASA NTRS2014

Iodine Hall Thruster Propellant Feed System for a CubeSat

There has been significant work recently in the development of iodine-fed Hall thrusters for in-space propulsion applications.1 The use of iodine as a propellant provides many advantages over present xenon-gas-fed Hall thruster systems. Iodine is a solid at ambient temperature (no pressurization required) and has no special handling requirements, making it safe for secondary flight opportunities. It has exceptionally high ρI sp (density times specific impulse), making it an enabling technology for small satellite near-term applications and providing system level advantages over mid-term high power electric propulsion options. Iodine provides thrust and efficiency that are comparable to xenonfed Hall thrusters while operating in the same discharge current and voltage regime, making it possible to leverage the development of flight-qualified xenon Hall thruster power processing units for the iodine application. Work at MSFC is presently aimed at designing, integrating, and demonstrating a flight-like iodine feed system suitable for the Hall thruster application. This effort represents a significant advancement in state-of-the-art. Though Iodine thrusters have demonstrated high performance with mission enabling potential, a flight-like feed system has never been demonstrated and iodine compatible components do not yet exist. Presented in this paper is the end-to-end integrated feed system demonstration. The system includes a propellant tank with active feedback-control heating, fill and drain interfaces, latching and proportional flow control valves (PFCV), flow resistors, and flight-like CubeSat power and control electronics. Hardware is integrated into a CubeSat-sized structure, calibrated and tested under vacuum conditions, and operated under under hot-fire conditions using a Busek BHT-200 thruster designed for iodine. Performance of the system is evaluated thorugh accurate measurement of thrust and a calibrated of mass flow rate measurement, which is a function of reservoir temperature/pressure, the flow resistors, and the setting of the PFCV. The calibration is performed using independent flow control monitoring techniques, providing an in situ measure of the flowrate as a function of controllable parameters. The reservoir temperature controls the iodine sublimation rate, providing propellant to ths thruster by pressurizing the propellant feed system to approx.1-2 psi. Control of the temperature and the PFCV are used to maintain reservoir pressure and keep the thruster discharge current constant.

Polzin, Kurt A.↗
NASA NTRS2018

Modeling of Orbital and Attitude Dynamics of Nanosatellites Controlled via Active Electrostatic Charging

The large-scale exploration of airless bodies, such as asteroids and moons, is gaining interest, however it is limited by mobility issues: the lack of atmosphere, low gravity, and unknown soil properties pose difficult challenges for many forms of traditional locomotion. The environment in proximity of these bodies is also electrically charged due to interactions with solar wind and UV radiation. The EGlider (Electrostatic Glider) concept would be able to overcome these mobility issues by leveraging the natural environment, allowing operations in close proximity of the surface, while enabling long duration missions by minimizing propellant consumption. The EGlider is an advanced concept for small satellite mobility and propulsion, which relies on the electric fields naturally present around airless bodies in order to generate forces and torques useful for maneuvering. It does so by extending electrically charged appendages, which enable it to electrostatically soar above the surface. By differentially charging its electrodes it can also produce torques to control its attitude. The charges are maintained by continuous active ion or electron emission from the spacecraft, in order to cancel out the neutralizing influx of charges from surrounding plasma. An investigation of the spacecraft-plasma interaction was carried out. This included studying the effect of electrode geometry and calculating the charge-to-mass ratios required to enable several mission scenarios. Long, thin wire electrodes were identified to be the most power-efficient and would allow power-to-weight ratios achievable with current nanosatellite technologies. High electrode potential represents the main limiting factor for the system design. In order to test the feasibility of active control by means of differential charging, a simple 2D interaction model was developed, and a feedback controller to stabilize the vehicle was tested in a simulation environment. The results confirmed that good performance could be obtained for both position and attitude control. Finally, a dedicated software was developed for future simulation and testing of control strategies for the EGlider. This software allows to study the trajectory and attitude of an arbitrarily configured spacecraft in the proximity of an arbitrarily defined main airless body. The spacecraft can be assembled from basic parts, each with specified electrical, mass and optical properties. Efficient models allow to calculate gravitational and electrical interactions with the rotating main body and the local plasma field, as well as solar radiation pressure effects. Control models can be implemented as simple plug-in functions and easily tested. The preliminary validation campaign showed good matching with the reference cases that have been analyzed.

Corpino, Sabrina↗
NASA NTRS1998

A Conceptual Approach to Assimilating Remote Sensing Data to Improve Soil Moisture Profile Estimates in a Surface Flux/Hydrology Model: Overview - Part 1

Knowledge of the amount of water in the soil is of great importance to many earth science disciplines. Soil moisture is a key variable in controlling the exchange of water and energy between the land surface and the atmosphere. Thus, soil moisture information is valuable in a wide range of applications including weather and climate, runoff potential and flood control, early warning of droughts, irrigation, crop yield forecasting, soil erosion, reservoir management, geotechnical engineering, and water quality. Despite the importance of soil moisture information, widespread and continuous measurements of soil moisture are not possible today. Although many earth surface conditions can be measured from satellites, we still cannot adequately measure soil moisture from space. Research in soil moisture remote sensing began in the mid 1970s shortly after the surge in satellite development. Recent advances in remote sensing have shown that soil moisture can be measured, at least qualitatively, by several methods. Quantitative measurements of moisture in the soil surface layer have been most successful using both passive and active microwave remote sensing, although complications arise from surface roughness and vegetation type and density. Early attempts to measure soil moisture from space-borne microwave instruments were hindered by what is now considered sub-optimal wavelengths (shorter than 5 cm) and the coarse spatial resolution of the measurements. L-band frequencies between 1 and 3 GHz (10-30 cm) have been deemed optimal for detection of soil moisture in the upper few centimeters of soil. The Electronically Steered Thinned Array Radiometer (ESTAR), an aircraft-based instrument operating a 1,4 GHz, has shown great promise for soil moisture determination. Initiatives are underway to develop a similar instrument for space. Existing space-borne synthetic aperture radars (SARS) operating at C- and L-band have also shown some potential to detect surface wetness. The advantage of radar is its much higher resolution than passive microwave systems, but it is currently hampered by surface roughness effects and the lack of a good algorithm based on a single frequency and single polarization. In addition, its repeat frequency is generally low (about 40 days). In the meantime, two new radiometers offer some hope for remote sensing of soil moisture from space. The Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI), launched in November 1997, possesses a 10.65 GHz channel and the Advanced Microwave Scanning Radiometer (AMSR) on both the ADEOS-11 and Earth Observing System AM-1 platforms to be launched in 1999 possesses a 6.9 GHz channel. Aside from issues about interference from vegetation, the coarse resolution of these data will provide considerable challenges pertaining to their application. The resolution of TMI is about 45 km and that of AMSR is about 70 km. These resolutions are grossly inconsistent with the scale of soil moisture processes and the spatial variability of factors that control soil moisture. Scale disparities such as these are forcing us to rethink how we assimilate data of various scales in hydrologic models. Of particular interest is how to assimilate soil moisture data by reconciling the scale disparity between what we can expect from present and future remote sensing measurements of soil moisture and modeling soil moisture processes. It is because of this disparity between the resolution of space-based sensors and the scale of data needed for capturing the spatial variability of soil moisture and related properties that remote sensing of soil moisture has not met with more widespread success. Within a single footprint of current sensors at the wavelengths optimal for this application, in most cases there is enormous heterogeneity in soil moisture created by differences in landcover, soils and topography, as well as variability in antecedent precipitation. It is difficult to interpret the meaning of 'mean' soil moisture under such conditions and even more difficult to apply such a value. Because of the non-linear relationships between near-surface soil moisture and other variables of interest, such as surface energy fluxes and runoff, mean soil moisture has little applicability at such large scales. It is for these reasons that the use of remote sensing in conjunction with a hydrologic model appears to be of benefit in capturing the complete spatial and temporal structure of soil moisture. This paper is Part I of a four-part series describing a method for intermittently assimilating remotely-sensed soil moisture information to improve performance of a distributed land surface hydrology model. The method, summarized in section II, involves the following components, each of which is detailed in the indicated section of the paper or subsequent papers in this series: Forward radiative transfer model methods (section II and Part IV); Use of a Kalman filter to assimilate remotely-sensed soil moisture estimates with the model profile (section II and Part IV); Application of a soil hydrology model to capture the continuous evolution of the soil moisture profile within and below the root zone (section III); Statistical aggregation techniques (section IV and Part II); Disaggregation techniques using a neural network approach (section IV and Part III); and Maximum likelihood and Bayesian algorithms for inversely solving for the soil moisture profile in the upper few cm (Part IV).

Crosson, William L.↗
NASA NTRS1997

Morphological evidence for local microcircuits in rat vestibular maculae

Previous studies suggested that intramacular, unmyelinated segments of vestibular afferent nerve fibers and their large afferent endings (calyces) on type I hair cells branch. Many of the branches (processes) contain vesicles and are presynaptic to type II hair cells, other processes, intramacular nerve fibers, and calyces. This study used serial section transmission electron microscopy and three-dimensional reconstruction methods to document the origins and distributions of presynaptic processes of afferents in the medial part of the adult rat utricular macula. The ultrastructural research focused on presynaptic processes whose origin and termination could be observed in a single micrograph. Results showed that calyces had 1) vesiculated, spine-like processes that invaginated type I cells and 2) other, elongate processes that ended on type II cells pre- as well as postsynaptically. Intramacular, unmyelinated segments of afferent nerve fibers gave origin to branches that were presynaptic to type II cells, calyces, calyceal processes, and other nerve fibers in the macula. Synapses with type II cells occurred opposite subsynaptic cisternae (C synapses); all other synapses were asymmetric. Vesicles were pleomorphic but were differentially distributed according to process origin. Small, clear-centered vesicles, approximately 40-60 nm in diameter, predominated in processes originating from afferent nerve fibers and basal parts of calyces. Larger vesicles approximately 70-120 nm in diameter having approximately 40-80 nm electron-opaque cores were dominant in processes originating from the necks of calyces. Results are interpreted to indicate the existence of a complex system of intrinsic feedforward (postsynaptic)-feedback (presynaptic) connections in a network of direct and local microcircuits. The morphological findings support the concept that maculae dynamically preprocess linear acceleratory information before its transmission to the central nervous system.

NASA Center ARC↗
DOE OSTI2023

Layer-dependent optically induced spin polarization in InSe

Optical control of spin in semiconductors has been pioneered using nanostructures of III-V and II-VI semi-conductors, but the emergence of two-dimensional van der Waals materials offers an alternative low-dimensional platform for spintronic phenomena. Indium selenide (InSe), a group-III monochalcogenide van der Waals material, has shown promise for optoelectronics due to its high electron mobility, tunable direct band gap, and quantum transport. In addition to these confirmed properties, there are predictions of spin-dependent optical selection rules, suggesting the potential for all-optical excitation and control of spin in a two-dimensional layered material. Despite these predictions, layer-dependent optical spin phenomena in InSe have yet to be explored. Here, we present measurements of layer-dependent optical spin dynamics in few-layer and bulk InSe. Polarized photoluminescence reveals layer-dependent optical orientation of spin, thereby demonstrating the optical selection rules in few-layer InSe. Spin dynamics are also studied in many-layer InSe using time-resolved Kerr rotation spectroscopy. By applying out-of-plane and in-plane static magnetic fields for polarized emission measurements and Kerr measurements, respectively, the g factor for InSe was extracted. Further investigations are done by calculating precession values using a k · p model, which is supported by ab initio density functional theory. Comparison of predicted precession rates with experimental measurements highlights the importance of excitonic effects in InSe for understanding spin dynamics. In conclusion, optical orientation of spin is an important prerequisite for optospintronic phenomena and devices, and these first demonstrations of layer-dependent optical excitation of spins in InSe lay the foundation for combining layer-dependent spin properties with advantageous electronic properties found in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Radiation Transport Two-temperature GRMHD Simulations of Warped Accretion Disks

In many black hole (BH) systems, the accretion disk is expected to be misaligned with respect to the BH spin axis. If the scale height of the disk is much smaller than the misalignment angle, the spin of the BH can tear the disk into multiple, independently precessing "sub-disks." This is most likely to happen during outbursts in black hole X-Ray binaries (BHXRBs) and in active galactic nuclei (AGNs) accreting above a few percent of the Eddington limit, because the disk becomes razor-thin. Disk tearing has the potential to explain variability phenomena including quasi-periodic oscillations in BHXRBs and changing-look phenomena in AGNs. Here, we present the first radiative two-temperature general relativistic magnetohydrodynamic (GRMHD) simulation of a strongly tilted (65°) accretion disk around an M BH = 10 M ⊙ BH, which tears and precesses. This leads to luminosity swings between a few percent and 50% of the Eddington limit on sub-viscous timescales. Surprisingly, even where the disk is radiation-pressure-dominated, the accretion disk is thermally stable over t ≳ 14,000 r g /c. This suggests warps play an important role in stabilizing the disk against thermal collapse. The disk forms two nozzle shocks perpendicular to the line of nodes where the scale height of the disk decreases tenfold and the electron temperature reaches T e ~ 10 8 –10 9 K. In addition, optically thin gas crossing the tear between the inner and outer disk gets heated to T e ~ 108 K. This suggests that warped disks may emit a Comptonized spectrum that deviates substantially from idealized models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

Diffusivity Measurements Made Instant and Easy

A compact common path interferometer (CPI) system has been developed to measure the diffusivity of liquid pairs. The CPI is an optical technique that can be used to measure changes in the gradient of the refraction index of transparent materials. It uses a shearing interferometer that shares the same optical path from a laser light source to the final imaging plane. The molecular diffusion coefficient of liquids can be determined from the physical relations between changes in the optical path length and liquid phase properties. When the data obtained by using the CPI have been compared with similar results from other techniques, the instrument has been demonstrated to be far superior to other instruments for measuring the diffusivity of miscible liquids while staying very compact and robust (ref. 1). Because of its compactness and ease of use, the CPI has been adopted for use in studies of interface dynamics as well as other diffusion-controlled process applications (ref. 2). This progress will permit experiments in microgravity that can quantitatively answer basic science questions about mass and thermal diffusion and their effect in transport processes. This instrument is a spinoff of a diagnostic development for microgravity fluid physics experiments at the NASA Glenn Research Center that has used optics and electronics existing in the fluid physics laboratory for feasibility studies. Optical diagnostic techniques have become an integral part of many areas of measurement applications in industrial and research laboratories. Many types of interferometers and their phase-shifted versions have been used as instruments for measuring optical wave fronts for lens testing and combustion and fluid flow diagnostics. One of these, the point diffraction interferometer, is considered to be robust (see, for example, ref. 3) because it has a common-path design. The point diffraction interferometer is difficult to align and has a limited measurement range for liquid-phase applications. Interferometry and schlieren techniques have been widely used for many years for gas-flow-visualization. On the other hand, the CPI, which is basically a Wollaston prism Polarizer in combination with an analyser (crystalline quartz retardation plate) is used instead of a point diffraction interferometer unit. The advantage of using the CPI over other optical techniques is that it can make quantitative measurements in liquids with the large index of refraction variations that often occur in interface dynamics studies. This can be simply accomplished by using different prism polarizers for each particular experimental condition.

Rashidnia, Nasser↗
DOE OSTI2020

An efficient random-sampling method for calculating double occupancy of Gutzwiller wave function in single-band 1D and 2D lattices

In this paper, we report a random sampling method for computing the expectation value of physical quantities based on the Gutzwiler variational wave function. As the first application, we calculated the double occupancy, which is a critical quantity for under- standing the correlation effects in many-body systems, for single-band 1D and 2D lattices. We demonstrated that the random sampling scheme is more efficient than an existing Metropolis Monte-Carlo algorithm. For the 1D Hubbard model with only nearest-neighbor hopping, our results are almost identical to the exact analytic solution. We have also studied systems to which analytic solutions are not available, including the 1D lattices with next-nearest-neighbor hopping and 2D lattices. In addition, constraints on real-space con gurations can be easily implemented in the current scheme to further improve the Gutzwiller wave function. As an example, we calculated the double occupancy for 1D Hubbard model by applying the constraint that all double-occupied sites are paired with an empty site. With enhanced correlation between double-occupied and empty sites, the constraint results in much improved ground-state energy for 1D Hubbard model with strong on-site repulsion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗
DOE OSTI2022

Exploring nonequilibrium phases of photo-doped Mott insulators with generalized Gibbs ensembles

Many experiments show that strong excitations of correlated quantum materials can cause non-thermal phases without equilibrium analogues. Understanding the origin and properties of these nonequilibrium states has been challenging due to the limitations of theoretical methods for nonequilibrium strongly correlated systems. In this work, we introduce a generalized Gibbs ensemble description that enables a systematic analysis of the long-time behavior of photo-doped states in Mott insulators based on equilibrium methods. We demonstrate the power of the method by mapping out the nonequilibrium phase diagram of the one-dimensional extended Hubbard model, which features η -pairing and charge density wave phases in a wide photo-doping range. We furthermore clarify that the peculiar kinematics of photo-doped carriers, and the interaction between them, play an essential role in the formation of these non-thermal phases. Our results establish a new path for the systematic analysis of nonequilibrium strongly correlated systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2018

UV Shielding of Bacillus pumilus SAFR-032 Endospores by Martian Regolith Simulants

As exploration of the solar system advances with life detection missions on the horizon, the concern for planetary protection has grown considerably. When attempting to detect extraterrestrial life, the likelihood of false positives from terrestrial contamination must be minimized. The Exposing Microorganisms in the Stratosphere (E-MIST) balloon project aims to evaluate whether resilient terrestrial bacteria can survive stressors in a Mars-like environment. This is accomplished by sending Bacillus pumilus SAFR-032, an endospore-forming bacterial isolate from a spacecraft assembly facility, to the Earth's middle stratosphere (30-38 kilometers), where low temperature and pressure and high radiation and dryness conditions are similar to the surface of Mars. Previous ground and flight tests showed that the vast majority of SAFR-032 spores (99.99 percent) were inactivated by direct sunlight due to ultraviolet (UV) radiation. This observation led us to explore the role of dust shielding in changing microbial survivorship outcomes. To determine the dust particle distributions and density for potentially shielding microbes from UV radiation, samples of a Martian dust simulant were mixed with SAFR-032 spores. The dry heat sterilized simulant used was JSC MARS-1, weathered volcanic ash from Hawaii that displays many chemical and physical properties similar to the Martian soil as characterized by the Viking Lander 1, including reflectance spectrum, chemical composition, mineralogy, grain size, specific gravity, and magnetic properties. First, scanning electron microscopy was undertaken to visualize the aggregation of the spores with dust particles (i.e., shading effects), and samples of varying dust concentrations were subsequently irradiated with UVC light to test survivorship outcomes. After a relationship between dust concentration and spore survivorship was determined, a solar simulator capable of irradiating samples with a fuller UV spectrum (less than 280-400 nanometers) was used to perform a more robust middle stratosphere simulation. Taken together, we will use results from the ground-based irradiation studies to feed into experimental designs for the next E-MIST ultra-long duration polar balloon flight launched by NASA.

Stratosphere↗
NASA NTRS1994

CLIPS, AppleEvents, and AppleScript: Integrating CLIPS with commercial software

Many of today's intelligent systems are comprised of several modules, perhaps written in different tools and languages, that together help solve the user's problem. These systems often employ a knowledge-based component that is not accessed directly by the user, but instead operates 'in the background' offering assistance to the user as necessary. In these types of modular systems, an efficient, flexible, and eady-to-use mechanism for sharing data between programs is crucial. To help permit transparent integration of CLIPS with other Macintosh applications, the AI Research Branch at NASA Ames Research Center has extended CLIPS to allow it to communicate transparently with other applications through two popular data-sharing mechanisms provided by the Macintosh operating system: Apple Events (a 'high-level' event mechanism for program-to-program communication), and AppleScript, a recently-released scripting language for the Macintosh. This capability permits other applications (running on either the same or a remote machine) to send a command to CLIPS, which then responds as if the command were typed into the CLIPS dialog window. Any result returned by the command is then automatically returned to the program that sent it. Likewise, CLIPS can send several types of Apple Events directly to other local or remote applications. This CLIPS system has been successfully integrated with a variety of commercial applications, including data collection programs, electronics forms packages, DBMS's, and email programs. These mechanisms can permit transparent user access to the knowledge base from within a commercial application, and allow a single copy of the knowledge base to service multiple users in a networked environment.

Compton, Michael M.↗