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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

First-principles study of the structures and redox mechanisms of Ni-rich lithium nickel manganese cobalt oxides

To reduce the cobalt (Co) content in lithium-ion batteries, Ni-rich (high-Ni) lithium nickel manganese cobalt oxides (NMC) are pursued as one of the next-generation cathode materials. However, there is still debate on the crystal and electronic structures of the baseline, LiNiO 2 . Density Functional Theory (DFT) calculations were performed to provide a theoretical understanding of Ni-rich NMC. First, it was found that the commonly used $R\bar{3}m$ structure for LiNiO 2 is metallic, contrary to the experimentally reported mix-conducting behavior. Among the four different space groups, $R\bar{3}m$, C2/m, P2 1 /c, and P2/c, P2/c with charge disproportionation of Ni 2+ and Ni 4+ is the most energetically stable and semiconducting structure of LiNiO 2 . Therefore, the atomic structures of representative Ni-rich NMC were built by partially replacing Ni with Co or Mn in the P2/c LiNiO 2 to form Li x Ni y Mn z Co 1-y-z O 2 . In the fully lithiated (x=1.0) high Ni content NMC (y>0.5), the oxidation state of all Mn ions becomes 4+, while Co ions still maintain 3+, and part of the Ni ions become 3+ to compensate for the charge. Upon delithiation, the local environment shows more variation of the charge states on the transition metal (TM) ions. The average oxidation on each TM follows a sequence of losing electrons that starts from Ni 2+ to Ni 3+ , then oxidizing Ni 3+ and Co 3+ , while Mn 4+ remains electrochemically inactive till x=0. Finally, a general relationship for the oxidation state change in each TM as a function of x is derived and shows agreement with both modeling and experimental data.

25 ENERGY STORAGE↗
DOE OSTI2020

Many-body electronic structure of LaScO 3 by real-space quantum Monte Carlo

We present real space quantum Monte Carlo (QMC) calculations of the scandate LaSc0 3 that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from DFT and GW methods when compared with existing experimental data. Besides calculating an accurate QMC band gap corrected for supercell size biases and in agreement with numerous experiments, we also predict the cohesive energy of the crystal using the standard fixed-node QMC without any empirical or non-variational parameters. We show that promotion (optical) gap and fundamental gap agree with each other illustrating a clear absence of significant excitonic effects in the ideal crystal. We obtained these results in perfect consistency in two independent tracks that employ different basis sets (plane wave vs. localized gaussians), different codes for generating orbitals (QUANTUM ESPRESSO vs. CRYSTAL), different QMC codes (QMCPACK vs. QWALK) and different high-accuracy pseudopotentials (ccECPs vs. Troullier-Martins) presenting the maturity and consistency of QMC methodology and tools for studies of strongly correlated problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Transition in Turbine Flows

We have further developed our capabilities to analyze transition in turbine boundary layers from first principles by integrating the nonlinear parabolized stability equations (PSE) with improved initial and boundary conditions. With modified iteration schemes, we are able to proceed deeper into the transition region where skin friction coefficient and heat transfer coefficient significantly increase. Initial and boundary conditions at elevated turbulence levels can be derived by receptivity analysis. Test runs for ERCOFTAC test case T3A at 2.4\% turbulence level provide results in good agreement with the experimental data. The sharper minimum of the skin coefficient also shown by DNS results is likely due to the missing intermittency. The method has been applied to various experimentally studied turbine blades (UTRC, VKI, Zierke, Langston, Hippensteele, and others). The PSE results, though physically reasonable, do not agree as well as expected with the experimental findings. We have, therefore, performed an extensive search for the reasons of the seemingly systematic deviations. A first source of uncertainty has been found in the often insufficient documentation of the experiments (e.g. on blockage by end-wall boundary layers). However, variation of the relevant parameters does not lead to more satisfactory agreement. A second reason has been found in the "standard procedure" which considers a 2D flow at midspan and uses a panel code and subsequent boundary-layer code to obtain the laminar basic flow for the transition analysis. Comparison with the pressure distribution obtained with a 3D design code (RVC3D) shows significant three-dimensionality of the flow (e.g. in the UTRC experiments). The spanwise variation has been neglected in our original PSE code. To overcome this problem, we have developed the PSE/3D for fully 3D boundary layers to account for streamwise and spanwise variations. Since the design code does not provide the boundary-layer flow with sufficient resolution, we have generated the Euler solution and employed a 3D boundary-layer code to obtain the viscous basic flow. Although only the linear stability level of PSE/3D has been implemented so far, the discrepancies with the experiments change but do not disappear. We still find deviations between the computed and experimental variations of C(sub f), and St along the blade for laminar flow. The main reason can be seen by comparing the solution of the boundary-layer code with the viscous results of the design code. The conventional boundary-layer solution exhibits an asymptotic behavior appropriate in external aerodynamics but does not match the steep gradients of the inviscid flow through the passage and consequently provides biased results for C(sub f), and St. An attempt is currently being made to correct this deficiency. Before attempting to perform the transition analysis for the viscous flow provided by the design code, we have analyzed the implementation and "best possible" results. Code and results exhibit flaws that may negatively affect the design and are intolerable for transition analysis. Therefore, we have decided to develop a new code to obtain a reliable basis for stability and transition studies. We expect to report improved results by the time of the meeting.

Herbert, Thorwald↗
DOE OSTI2025

Surrogate optimization of variational quantum circuits

Variational quantum eigensolvers are touted as a near-term algorithm capable of impacting many applications. However, the potential has not yet been realized, with few claims of quantum advantage and high resource estimates, especially due to the need for optimization in the presence of noise. Finding algorithms and methods to improve convergence is important to accelerate the capabilities of near-term hardware for VQE or more broad applications of hybrid methods in which optimization is required. To this goal, we look to use modern approaches developed in circuit simulations and stochastic classical optimization, which can be combined to form a surrogate optimization approach to quantum circuits. Using an approximate (classical CPU/GPU) state vector simulator as a surrogate model, we efficiently calculate an approximate Hessian, passed as an input for a quantum processing unit or exact circuit simulator. This method will lend itself well to parallelization across quantum processing units. We demonstrate the capabilities of such an approach with and without sampling noise and a proof-of-principle demonstration on a quantum processing unit utilizing 40 qubits.

Gustafson, Erik J. [RIACS, Mtn. View] (ORCID:00000↗
NASA NTRS2009

Number Codes Readable by Magnetic-Field-Response Recorders

A method of encoding and reading numbers incorporates some of the features of conventional optical bar coding and radio-frequency identification (RFID) tagging, but overcomes some of the disadvantages of both: (1) Unlike in conventional optical bar coding, numbers can be read without having a line of sight to a tag; and (2) the tag circuitry is simpler than the circuitry used in conventional RFID. The method is based largely on the principles described in Magnetic-Field-Response Measurement-Acquisition System (LAR-16908), NASA Tech Briefs, Vol. 30, No. 6 (June 2006) page 28. To recapitulate: A noncontact system includes a monitoring unit that acquires measurements from sensors at distances of the order of several meters. Each sensor is a passive radio-frequency (RF) resonant circuit in the form of one or more inductor(s) and capacitor(s). The monitoring unit a handheld unit denoted a magnetic field response recorder (MFRR) generates an RF magnetic field that excites oscillations in the resonant circuits resulting in the sensors responding with their own radiated magnetic field. The resonance frequency of each sensor is made to differ significantly from that of the other sensors to facilitate distinction among the responses of different sensors. The MFRR measures selected aspects of the sensor responses: in a typical application, the sensors are designed so that their resonance frequencies vary somewhat with the sensed physical quantities and, accordingly, the MFRR measures the resonance frequencies and variations thereof as indications of those quantities. In the present method, the resonance circuits are not used as sensors. Instead, the circuits are made to resonate at fixed frequencies that correspond to digits to be encoded. The number-encoding scheme is best explained by means of examples in which each resonant circuit consists of a spiral trace inductor electrically connected to a set of parallel-connected capacitors in the form of interdigitated electrode pairs (see figure). The inductor and capacitor(s) in each resonant circuit can be fabricated as a patterned thin metal film by means of established metal-deposition and -patterning techniques. The capacitance and, hence, the resonance frequency, depends on the number of interdigitated electrodes connected to the inductor. In a similar manner, sets of electrodes could be used.

Woodard, Stanley E.↗
NASA NTRS1976

Optimal reusable-tug and expendable-kickstage trajectories for high-energy planetary missions including correction for nodal precession

Equations are derived by using branched trajectory optimization techniques and the maximum principle to maximize the payload capability of a reusable tug/expendable kickstage vehicle configuration for planetary missions. The two stages and the payload are launched into a low earth orbit by a single space shuttle. The analysis includes correction for precession of the orbit. This correction is done by the tug. The tug propels the payload and the kickstage to an energy beyond earth escape and returns within a specified time to the precessed orbit. After separating from the tug, the kickstage accelerates the payload to the required injection conditions. Planetary injection conditions are specified by the mission energy and a fixed declination and right ascension of the outgoing asymptote. The multipoint boundary value problem resulting from the analysis is solved by a Newton-Raphson iteration technique. Partial derivatives of the boundary conditions are obtained by perturbing the initial conditions one at a time, integrating the trajectory and adjoint equations, and observing the changes in boundary conditions. Maximum payload capability is derived for two typical mission energies. In addition, the variations of several mission and stage parameters are also examined.

Borsody, J.↗
DOE OSTI2023

Genomic materials design: CALculation of PHAse Dynamics

The CALPHAD system of fundamental phase-level databases, now known as the Materials Genome, has enabled a mature technology of computational materials design and qualification that has already met the acceleration goals of the national Materials Genome Initiative. Here, as first commercialized by QuesTek Innovations, the methodology combines efficient genomic-level parametric design of new material composition and process specifications with multidisciplinary simulation-based forecasting of manufacturing variation, integrating efficient uncertainty management. Recent projects demonstrated under the multi-institutional CHiMaD Design Center notably include novel alloys designed specifically for additive manufacturing. With the proven success of the CALPHAD-based Materials Genome technology, current university research emphasizes new methodologies for affordable accelerated expansion of more accurate CALPHAD databases. Rapid adoption of these new capabilities by US apex corporations has compressed the materials design and development cycle to under 2 years, enabling a new “materials concurrency” integrated into a new level of concurrent engineering supporting an unprecedented level of manufacturing innovation.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Cometary Evolution: Clues on Physical Properties from Chondritic Interplanetary Dust Particles

The degree of diversity or similarity detected in comets depends primarily on the lifetimes of the individual cometary nuclei at the time of analysis. It is inherent in our understanding of cometary orbital dynamics and the seminal model of comet origins by Oort that cometary evolution is the natural order of events in our Solar System. Thus, predictions of cometary behaviour in terms of bulk physical, mineralogical or chemical parameters should contain an appreciation of temporal variation(s). Previously, Rietmeijer and Mackinnon developed mineralogical bases for the chemical evolution of cometary nuclei primarily with regard to the predominantly silicate fraction of comet nuclei. We suggested that alteration of solids in cometary nuclei should be expected and that indications of likely reactants and products can be derived from judicious comparison with terrestrial diagenetic environments which include hydrocryogenic and low-temperature aqueous alterations. In a further development of this concept, Rietmeijer provides indirect evidence for the formation of sulfides and oxides in comet nuclei. Furthermore, Rietmeijer noted that timescales for hydrocryogenic and low-temperature reactions involving liquid water are probably adequate for relatively mature comets, e.g. P/comet Halley. In this paper, we will address the evolution of comet nuclei physical parameters such as solid particle grain size, porosity and density. In natural environments, chemical evolution (e.g. mineral reactions) is often accompanied by changes in physical properties. These concurrent changes are well-documented in the terrestrial geological literature, especially in studies of sediment diagenesis and we suggest that similar basic principles apply within the upper few meters of active comet nuclei. The database for prediction of comet nuclei physical parameters is, in principle, the same as used for the proposition of chemical evolution. We use detailed mineralogical studies of chondritic interplanetary dust particles (IDPS) as a guide to the likely constitution of mature comets traversing the inner Solar System. While there is, as yet, no direct proof that a specific sub-group or type of chondritic IDP is derived from a specific comet, it is clear that these particles are extraterrestrial in origin and that a certain portion of the interplanetary flux received by the Earth is cometary in origin. Two chondritic porous (CP) MPs, sample numbers W7010A2 and W7029Cl, from the Johnson Space Center Cosmic Dust Collection have been selected for this study of putative cometary physical parameters. This particular type of particle is considered a likely candidate for a cometary origin on the basis of mineralogy, bulk composition and morphology. While many IDPs have been subjected to intensive study over the past decade, we can develop a physical parameter model on only these two CP IDPs because few others have been studied in sufficient detail.

Rietmeijer, Frans J. M.↗
NASA NTRS1997

Cometary Evolution: Clues on Physical Properties from Chondritic Interplanetary Dust Particles

The degree of diversity or similarity detected in comets depends primarily on the lifetimes of the individual cometary nuclei at the time of analysis. It is inherent in our understanding of cometary orbital dynamics and the seminal model of comet origins that cometary evolution is the natural order of events in our Solar System. Thus, predictions of cometary behaviour in terms of bulk physical, mineralogical or chemical parameters should contain an appreciation of temporal variation(s). Previously, Rietmeijer and Mackinnon [1987] developed mineralogical bases for the chemical evolution of cometary nuclei primarily with regard to the predominantly silicate fraction of comet nuclei. We suggested that alteration of solids in cometary nuclei should be expected and that indications of likely reactants and products can be derived from judicious comparison with terrestrial diagenetic environments which include hydrocryogenic and low-temperature aqueous alterations. In a further development of this concept, Rietmeijer [1988] provides indirect evidence for the formation of sulfides and oxides in comet nuclei. Furthermore, Rietmeijer [1988] noted that timescales for hydrocryogenic and low-temperature reactions involving liquid water are probably adequate for relatively mature comets, e.g. P/comet Halley. In this paper, we will address the evolution of comet nuclei physical parameters such as solid particle grain size, porosity and density. In natural environments, chemical evolution (e.g. mineral reactions) is often accompanied by changes in physical properties. These concurrent changes are well-documented in the terrestrial geological literature, especially in studies of sediment diagenesis and we suggest that similar basic principles apply within the upper few meters of active comet nuclei. The database for prediction of comet nuclei physical parameters is, in principle, the same as used for the proposition of chemical evolution. We use detailed mineralogical studies of chondritic interplanetary dust particles (IDPS) as a guide to the likely constitution of mature comets traversing the inner Solar System. While there is, as yet, no direct proof that a specific sub-group or type of chondritic IDP is derived from a specific comet, it is clear that these particles are extraterrestrial in origin and that a certain portion of the interplanetary flux received by the Earth is cometary in origin. Two chondritic porous (CP) IDPS, sample numbers W701OA2 and W7029CI, from the Johnson Space Center Cosmic Dust Collection have been selected for this study of putative cometary physical parameters. This particular type of particle is considered a likely candidate for a cometary origin on the basis of mineralogy, bulk composition and morphology. While many IDPs have been subjected to intensive study over the past decade, we can develop a physical parameter model on only these two CP IDPs because few others have been studied in sufficient detail.

Reitmeijer, Frans J. M.↗
NASA NTRS2020

Statistical Analysis of Factors Riving Surface Ozone Variability over Continental South Africa

Statistical relationships between surface ozone (O3) concentration, precursor species and meteorological conditions in continental South Africa were examined from data obtained from measurement stations in north-eastern South Africa. Three multivariate statistical methods were applied in the investigation, i.e. multiple linear regression (MLR), principal component analysis (PCA) and –regression (PCR), and generalised additive model (GAM) analysis. The daily maximum 8-h moving average O3 concentrations were considered in these statistical models (dependent variable). MLR models indicated that meteorology and precursor species concentrations are able to explain ~50% of the variability in daily maximum O3 levels. MLR analysis revealed that atmospheric carbon monoxide (CO), temperature and relative humidity were the strongest factors affecting the daily O3 variability. In summer, daily O3 variances were mostly associated with relative humidity, while winter O3 levels were mostly linked to temperature and CO. PCA indicated that CO, temperature and relative humidity were not strongly collinear. GAM also identified CO, temperature and relative humidity as the strongest factors affecting the daily variation of O3. Partial residual plots found that temperature, radiation and nitrogen oxides most likely have a non-linear relationship with O3,while the relationship with relative humidity and CO is probably linear. An inter-comparison between O3 levels modelled with the three statistical models compared to measured O3 concentrations showed that the GAM model offered a slight improvement over the MLR model. These findings emphasise the critical role of regional-scale O3 precursors coupled with meteorological conditions in daily variances of O3 levels in continental South Africa.

multiple linear regression (MLR)↗
NASA NTRSDate not supplied

Synergy of Satellite Radiation, Precipitation, and Other Meteorological Variable Observations for Global Mean Sea Surface Turbulent Heat Flux Estimation

Sea surface turbulent heat flux is one of the key components in global freshwater and energy balances and plays an important role in atmospheric dynamics, thermodynamics and general circulation. This turbulent heat flux is dominantly decided by sea surface latent heat release with some contribution from sensible heat exchange. The flux and its anomaly could significantly affect ocean heat storage and ocean circulation. They are part of and have great impacts on climate variability. Though the turbulent heat flux is extremely important for the climate and weather systems, only very limited ship and buoy observations of the flux are available over open oceans. There are no global, operational, direct measurements of this crucial meteorological variable. Global estimates are, basically, indirectly calculated from bulk turbulent flux parameterization with a combination of satellite column water vapor, sea surface water temperature, and wind speed observations. Critical parameters such as sea surface air temperature and humidity are estimated from empirical relations of theses variables with the water vapor and sea surface water temperature, respectively. Lacking accurate knowledge on surface air temperature and humidity, uncertainties in the parameterization and potential changes in the non-linear turbulent processes with long-term climate variations could cause large errors in estimated long-term turbulent fluxes from the indirect method as shown in current global sea surface turbulent flux datasets. This study uses synergized data of satellite global radiation, precipitation, and other meteorological variable observations to estimate sea surface turbulent heat fluxes. The radiation observations are made by the satellite Clouds and the Earth’s Radiant Energy System (CERES) sensors, while the global precipitation data is from NASA’s satellite Global Precipitation Climatology Project (GPCP). Other data includes satellite sea surface water temperature and wind speed observations. These datasets are obtained from a wide range of space sensors from passive to active instruments and from visible and near infrared to thermal infrared and microwave spectral sounders. One significant feature of these datasets is that they have multi-decades long climate records. Top-of-atmosphere (TOA) radiation and its anomaly represents the net heat energy input to the climate system, and the oceanic precipitation and ocean-land moisture transport can be used to quantify sea surface latent heat release. Based on the synergized datasets and the principle of global water and energy balances, global mean turbulent heat fluxes are estimated. The turbulent heat anomalies for the first two decades of the 21st century are, then, obtained mainly from global CERES radiation and GPCP precipitation anomalies, along with CERES derived ocean-land heat transports. Analysis indicates that the uncertainties in the estimated turbulent flux anomalies may be reduced considerably. The results suggest a strong needs in synchronized and synergized observations of atmospheric radiation, precipitation, and oceanic meteorological variables for long-term climate studies.

Bing Lin↗
DOE OSTI2020

RNA‐Seq analysis revealed the molecular mechanisms of photobiomodulation effect on human fibroblasts

Abstract Background The photobiomodulation (PBM) effect has been applied to various clinical therapy for a long time. However, the mechanism related to the PBM effect in terms of wavelengths has been lack of in‐depth study, except that ultraviolet radiation has attracted much attention due to its strong cell‐killing effect. Purpose To clarify the principle behind PBM and the main mechanism of improvement. Methods To carry on this study, we created light equipment using three LED chips, which emit 390 nm ultraviolet radiation, 415 nm blue light and 660 nm red light, respectively. We choose human fibroblasts (HF) to be irradiated by three different wavelengths for PBM test. In this study, we used cell counting kit (CCK‐8) test to show the cell proliferation roughly and reported on a systematic RNA sequencing (RNA‐seq) analysis at transcriptional expression levels from HF, which accepted PBM of different wavelengths of light. Results We found that 415 nm blue light inhibited cell proliferation and 660 nm red light stimulated cell proliferation while 390 nm ultraviolet radiation has little influence on cell proliferation. Furthermore, RNA‐seq results showed that CSF1R, PPP3CC, ITGAL, ITGAM, IL2RB, and several other differentially expressed genes (DEGs) are involved in the cell proliferation. Relative DEGs values for matrix metalloproteinases (MMPs) gene family have shown a great difference in blue and red light radiation especially on MMP25, MMP9, MMP21, and MMP13. Conclusion Taken together, the results provide a valuable resource to describe the variation of HFs under PBM of different light at gene level.

Li, Wenqi↗
NASA NTRSDate not supplied

Next Generation Exercise Device (NGED): Advancing Exercise Capabilities for Future Space Missions Through Biomechanical Modeling

BACKGROUND As space exploration extends to long-duration missions on the Moon and Mars, maintaining astronaut health and fitness becomes increasingly critical. The Next Generation Exercise Device (NGED), developed and tested by the HumanWorks Lab in NASA Johnson Space Center's (JSC) Software, Robotics, and Simulation Division, aims to address this challenge through innovative approaches. This study presents the development and evaluation of an NGED system, focusing on its adaptability to various mission scenarios, including prospective use in a Lunar Pressurized Rover (LPR). Central to this project is the application of biomechanical modeling to optimize exercise efficacy and safety in microgravity and partial gravity environments. The project is a collaborative effort with the Human Health and Performance group at Johnson Space Center, ensuring a comprehensive approach to astronaut well-being that integrates biomechanical principles with practical exercise solutions. The NGED represents the next generation of exercise capabilities for missions in space, on the Moon and Mars, with a specific focus on applications such as the LPR. METHODS AND RESULTS Data collection for NGED development was conducted with two motor-driven Beyond Power Voltra I [1] systems and a custom test structure to allow placement of the cable-based devices on the ground, at shoulder height, and overhead. The collection was performed in JSC’s Prototype Immersive Technology (PIT) Lab, utilizing an OptiTrack motion capture system and AMTI force platform, to enable detailed biomechanical analysis via OpenSim [2,3]. Motion capture data were collected for three subjects representing different body types and statures. The marker set used was an enhanced version of the full-body Plug-in Gait marker set [4], with additional markers strategically placed for the primary objective of informing exercise volume requirements. Subjects performed a series of 17 exercises, carefully selected to engage various muscle groups, including novel spaceflight exercises such as skiing (ergometer style), lateral pulldowns, wood chops, triceps extensions, and flies, with load variations ranging from 10 to 90 pounds to maintain kinematic form. This comprehensive approach allowed for a thorough evaluation of the NGED's performance across a wide range of motions and loads. The biomechanical modeling and analysis were conducted using a modified OpenSim Full Body Rajagopal Model [4,5] and also scaled to the maximum and minimum anthropometry provided in NASA-STD-3001 [6]. Volumetric convex hulls were generated based on model marker trajectories and aggregated into geometric assemblies. These can be placed in models of vehicle designs to assess fit to protect for exercise as well as to adapt NGED exercise to fit available space. Preliminary findings from the collection indicate that the NGED prototype demonstrates significant adaptability across varying user anthropometrics and exercise types. The device showed consistent performance in load-bearing exercises, with subjects able to perform exercises effectively while maintaining proper biomechanical form. CONCLUSION NGED represents a forward-looking advancement in exercise capabilities for future space missions. In the future, this system can be used to capture valuable metrics (e.g., isometric mid-thigh pull for force output measurements, assessments of postural muscle strength, overall isometric strength). Its versatility in accommodating various exercises and user physiques, coupled with the ability to provide targeted biomechanical loading, makes it a promising approach for maintaining astronaut health during long-duration missions to the Moon and Mars. Future work will focus on refining the NGED based on initial biomechanical findings, leveraging the detailed insights provided by motion capture and analysis techniques. Particular emphasis will be placed on optimizing its use within the confined spaces of a LPR and other space habitats. This work contributes significantly to NASA's goals of supporting human health and performance in deep space exploration, paving the way for sustainable long-term presence beyond Low Earth Orbit through advanced, biomechanically-informed exercise solutions.

C Wang↗
NASA NTRS2011

Receive Mode Analysis and Design of Microstrip Reflectarrays

Traditionally microstrip or printed reflectarrays are designed using the transmit mode technique. In this method, the size of each printed element is chosen so as to provide the required value of the reflection phase such that a collimated beam results along a given direction. The reflection phase of each printed element is approximated using an infinite array model. The infinite array model is an excellent engineering approximation for a large microstrip array since the size or orientation of elements exhibits a slow spatial variation. In this model, the reflection phase from a given printed element is approximated by that of an infinite array of elements of the same size and orientation when illuminated by a local plane wave. Thus the reflection phase is a function of the size (or orientation) of the element, the elevation and azimuth angles of incidence of a local plane wave, and polarization. Typically, one computes the reflection phase of the infinite array as a function of several parameters such as size/orientation, elevation and azimuth angles of incidence, and in some cases for vertical and horizontal polarization. The design requires the selection of the size/orientation of the printed element to realize the required phase by interpolating or curve fitting all the computed data. This is a substantially complicated problem, especially in applications requiring a computationally intensive commercial code to determine the reflection phase. In dual polarization applications requiring rectangular patches, one needs to determine the reflection phase as a function of five parameters (dimensions of the rectangular patch, elevation and azimuth angles of incidence, and polarization). This is an extremely complex problem. The new method employs the reciprocity principle and reaction concept, two well-known concepts in electromagnetics to derive the receive mode analysis and design techniques. In the "receive mode design" technique, the reflection phase is computed for a plane wave incident on the reflectarray from the direction of the beam peak. In antenna applications with a single collimated beam, this method is extremely simple since all printed elements see the same angles of incidence. Thus the number of parameters is reduced by two when compared to the transmit mode design. The reflection phase computation as a function of five parameters in the rectangular patch array discussed previously is reduced to a computational problem with three parameters in the receive mode. Furthermore, if the beam peak is in the broadside direction, the receive mode design is polarization independent and the reflection phase computation is a function of two parameters only. For a square patch array, it is a function of the size, one parameter only, thus making it extremely simple.

Rengarajan, Sembiam↗
DOE OSTI2020

Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples

Comprehensive and unambiguous identification of small molecules in complex samples will revolutionize our understanding of the role of metabolites in biological systems. Existing and emerging technologies have enabled measurement of chemical properties of molecules in complex mixtures and, in concert, are sensitive enough to resolve even stereoisomers. Despite these experimental advances, small molecule identification is inhibited by (i) chemical reference libraries (e.g. mass spectra, collision cross section, and other measurable property libraries) representing <1% of known molecules, limiting the number of possible identifications, and (ii) the lack of a method to generate candidate matches directly from experimental features (i.e. without a library). To this end, we developed a variational autoencoder (VAE) to learn a continuous numerical, or latent, representation of molecular structure to expand reference libraries for small molecule identification. We extended the VAE to include a chemical property decoder, trained as a multitask network, in order to shape the latent representation such that it assembles according to desired chemical properties. The approach is unique in its application to metabolomics and small molecule identification, with its focus on properties that can be obtained from experimental measurements (m/z, CCS) paired with its training paradigm, which involved a cascade of transfer learning iterations. First, molecular representation is learned from a large dataset of structures with m/z labels. Next, in silico property values are used to continue training, as experimental property data is limited. Finally, the network is further refined by being trained with the experimental data. This allows the network to learn as much as possible at each stage, enabling success with progressively smaller datasets without overfitting. Once trained, the network can be used to predict chemical properties directly from structure, as well as generate candidate structures with desired chemical properties. Our approach is orders of magnitude faster than first-principles simulation for CCS property prediction. Additionally, the ability to generate novel molecules along manifolds, defined by chemical property analogues, positions DarkChem as highly useful in a number of application areas, including metabolomics and small molecule identification, drug discovery and design, chemical forensics, and beyond.

Colby, Sean M.↗
DOE OSTI2021

Certification of Uranium Isotope Amount Ratios in a Suite of Uranium Ore Concentrate Certified Reference Materials

Here, in this study, data from thirteen laboratories from around the world are presented for a successful certification of uranium isotope ratios in uranium ore concentrate (UOC) certified reference materials from the National Research Council Canada. Different mass spectrometric measurement principles (including SF-ICP-MS, quadruple ICP-MS, TIMS, MC-ICP-MS, SIMS and AMS) and measurement procedures were employed. In general, data from all sources exhibit good consistency with TIMS and MC-ICP-MS showing superior performance. The three candidate UOC CRMs (UCLO-1, UCHI-1 and UPER-1) have natural uranium isotope ratios with certified values of 0.5304(7) x 10 -4 , 0.5475(2) x 10 -4 and 0.5361(4) x 10 -4 for n( 234 U)/n( 238 U) and 0.007 2563(13), 0.007 2563(10) and 0.007 2542(11) for n( 235 U)/n( 238 U), respectively, with expanded uncertainty (k = 2) applicable to the last digit of the value given in the parentheses. Information values for n( 236 U)/n( 238 U) in these three CRMs, measured by AMS, are also provided: 10 x 10 -12 , 200 x 10 -12 and 22 x 10 -12 . The uncertainties of the proposed certified values of uranium isotope ratios in UOC CRMs are superior to available reference materials, and the values of n( 234 U)/n( 238 U) and n( 236 U)/n( 238 U) show significant variation among the three CRMs.

58 GEOSCIENCES↗
NASA NTRS1994

A mechanism for magnetospheric substorms

Energy-principle analysis performed on two-dimensional, self-consistent solutions for magnetospheric convection indicates that the magnetosphere is unstable to isobaric (yet still frozen-in) fluctuations of plasma-sheet flux tubes. Normally, pdV work associated with compression maintains stability of the inward/outward oscillating normal mode. However, if Earth's ionosphere can provide sufficient mass flux, isobaric expansion of flux tubes can occur. The growth of a field-aligned potential drop in the near-Earth, midnight portion of the plasma sheet, associated with upward field-aligned currents responsible for the Harang discontinuity, redistributes plasma along field lines in a manner that destabilizes the normal mode. The growth of this unstable mode results in an out-of-equilibrium situation near the inner edge. When this occurs over a downtail extent comparable to the half-thickness of the plasma sheet, collapse ensues and forces thinning of the plasma sheet whereby conditions favorable to reconnection occur. This scenario for substorm onset is consistent with observed upward fluxes of ions, parallel potential drops, and observations of substorm onset. These observations include near Earth onset, pseudobreakups, the substorm current wedge, and local variations of plasma-sheet thickness.

Erickson, G. M.↗
DOE OSTI2021

Determining fast-S and slow-S propagation directions with SV-P data produced by buried explosives and recorded with vertical geophones

We have evaluated the concept of practicing S-wave reflection seismology with legacy 3D seismic data generated by a P-wave source and recorded with only vertical geophones. This type of S-wave imaging is based on the principle that seismic P-wave sources not only produce a downgoing illuminating P wavefield, but they also simultaneously produce a downgoing illuminating SV wavefield that, in almost all cases, is suitable for S-wave reflection imaging. The S-mode used in this study is the SV-P, or converted-P, mode. This mode involves a downgoing illuminating SV wavefield and an upgoing reflected P-mode that is recorded by vertical geophones. In flat-layered stratigraphy, the lengths of the SV and P raypaths in SV-P imaging are identical to the lengths of the SV and P raypaths in P-SV imaging with P-sources and 3C geophones. P-SV imaging of deep rocks has been practiced for more than two decades; SV-P imaging is a new concept. SV-P data should provide the same options for investigating deep rocks as do P-SV data. We have determined one of the equivalences between SV-P data extracted from vertical-geophone data and P-SV data extracted from horizontal geophones: that both modes react to azimuth-dependent variations in the S velocity in anisotropic rocks. Azimuthal variations in the SV-P traveltime can be used to define the polarization direction of the fast-S-wave mode, which is also the azimuth of the maximum horizontal stress (SHmax). Our investigation demonstrates a noninvasive method for monitoring changes in the SHmax azimuth across a CO 2 storage reservoir, or any targeted porous rock, as fluids are cycled into, and then out of, that rock’s pore space.

Geochemistry & Geophysics↗