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At least 1,513 records · Page 84

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries. This is achieved with a site permutation search (SPS) optimization algorithm based on Monte Carlo moves combined with simulated annealing and basin-hopping techniques. Our approach relies on the evidence that, for a given chemical composition, a CGCNN estimates the correct energetic ordering of different atomic decorations, as predicted by electronic structure calculations. This provides a suitable energy landscape that can be optimized according to site occupation, allowing the prediction of chemical decoration in crystals exhibiting mixed or disordered occupancy, or superstructural ordering. Verification of the procedure is carried out on several known compounds, including the superstructurally ordered clathrate compound Rb8Ga27Sb16 and vacancy-ordered perovskite Cs2SnI6, neither of which was previously seen during the neural network training. In addition, the critical temperature of an order–disorder phase transition in solid solution CuZn is probed with our SPS routines by sampling site configuration trajectories in the canonical ensemble. This strategy provides an accurate method for determining favorable decoration in complex crystals and analyzing site occupation at unprecedented speed and scale.

Chemistry↗

Self-Secure Inverters Against Malicious Setpoints

The next generation of grid-interactive inverters brings a communication feature that allows data sharing from utility supervisory controllers and smart devices that are connected to the same network. This feature enhances the control capabilities of grid-interactive inverters to provide services beyond active power injection. However, communication networks entail more vulnerable surfaces to malicious attacks that may result in modifying active and reactive power setpoints and causing weak-grid conditions or abnormal inverter operation. In this paper, steady-state and the dynamic behavior of the inverter for the incoming setpoints are analyzed to detect false data injection attacks and provide device-level security. The steady-state behavior of the inverter in the operating region is determined from the grid parameters such as the grid voltage and the grid impedance. These estimations are accomplished by the proposed self-security technique through a low-frequency signal injection-based approach combined with the recursive least square method. Moreover, a reduced fourth-order inverter model is used as the dynamic reference model, and grid parameters as well as the incoming setpoints are implemented to the reference model to verify whether the dynamic behavior of the inverter is inside the permissible region of operation. The validity and performance of the proposed method are verified experimentally through Allen-Bradley Powerflex 755 three-phase inverter and a 12 kW NHR 9410 regenerative power grid emulator. The results show that the self-secure smart-inverter is able to accept or reject the incoming commands and thus is protected from malicious cyber-physical attacks.

Hossen, Tareq↗

Regulatory response to a hybrid ancestral nitrogenase in Azotobacter vinelandii

Biological nitrogen fixation, the microbial reduction of atmospheric nitrogen to bioavailable ammonia, represents both a major limitation on biological productivity and a highly desirable engineering target for synthetic biology. However, the engineering of nitrogen fixation requires an integrated understanding of how the gene regulatory dynamics of host diazotrophs respond across sequence-function space of its central catalytic metalloenzyme, nitrogenase. Here, we interrogate this relationship by analyzing the transcriptome of Azotobacter vinelandii engineered with a phylogenetically inferred ancestral nitrogenase protein variant. The engineered strain exhibits reduced cellular nitrogenase activity but recovers wild-type growth rates following an extended lag period. We find that expression of genes within the immediate nitrogen fixation network is resilient to the introduced nitrogenase sequence-level perturbations. Rather the sustained physiological compatibility with the ancestral nitrogenase variant is accompanied by reduced expression of genes that support trace metal and electron resource allocation to nitrogenase. Our results spotlight gene expression changes in cellular processes adjacent to nitrogen fixation as productive engineering considerations to improve compatibility between remodeled nitrogenase proteins and engineered host diazotrophs.

59 BASIC BIOLOGICAL SCIENCES↗

Plagioclase-melt equilibria

Results of experiments investigating the crystallization of plagioclase from natural and synthetic melts are presented and are analyzed in terms of empirical and semiquantitative mixing models for the melt. Elemental partition constants were determined from the results and from other published data. Activities of the melt components were modeled by assuming that the melt consists of two independent quasi-lattices of network-forming and network-modifying components, each of which is an ideal solution of its respective component. The semiquantitative analysis supports the suggestion that Na(+) is strongly associated with tetrahedrally-coordinated Al in the melt. It is shown that it is possible to predict the composition of plagioclase crystallizing under equilibrium conditions from a dry melt of known composition and known temperature at low total pressure.

Drake, M. J.↗

Air cargo: An Integrated Systems View. 1978 Summer Faculty Fellowship Program in Engineering Systems Design

The national air cargo system is analyzed and how it should be in 1990 is prescribed in order to operate successfully through 2015; that is through one equipment cycle. Elements of the system which are largely under control of the airlines and the aircraft manufacturers are discussed. The discussion deals with aircraft, networks, facilities, and procedures. The regulations which govern the movement of air freight are considered. The larger public policy interests which must be served by the kind of system proposed, the air cargo integrated system (ACIS), are addressed. The possible social, economical, political, and environment impacts of the system are considered. Recommendations are also given.

Keaton, A.↗

Waveform inversion of mantle Love waves: The born seismogram approach

Normal mode theory, extended to the slightly laterally heterogeneous Earth by the first-order Born approximation, is applied to the waveform inversion of mantle Love waves (200-500 sec) for the Earth's lateral heterogeneity at l=2 and a spherically symmetric anelasticity (Q sub mu) structure. The data are from the Global Digital Seismograph Network (GDSN). The l=2 pattern is very similar to the results of other studies that used either different methods, such as phase velocity measurements and multiplet location measurements, or a different data set, such as mantle Rayleigh waves from different instruments. The results are carefully analyzed for variance reduction and are most naturally explained by heterogeneity in the upper 420 km. Because of the poor resolution of the data set for the deep interior, however, a fairly large heterogeneity in the transition zones, of the order of up to 3.5% in shear wave velocity, is allowed. It is noteworthy that Love waves of this period range can not constrain the structure below 420 km and thus any model presented by similar studies below this depth are likely to be constrained by Rayleigh waves (spheroidal modes) only.

Tanimoto, T.↗

Waveform inversion of mantle Love waves - The Born seismogram approach

Normal mode theory, extended to the slightly laterally heterogeneous earth by the first-order Born approximation, is applied to the waveform inversion of mantle Love waves (200-500 sec) for the earth's lateral heterogeneity at l = 2 and a spherically symmetric anelasticity (Q sub mu) structure. The data are from the Global Digital Seismograph Network (GDSN). The l = 2 pattern is very similar to the results of other studies that used either different methods, such as phase velocity measurements and multiplet location measurements, or a different data set, such as mantle Rayleigh waves from different instruments. The results are carefully analyzed for variance reduction and are most naturally explained by heterogeneity in the upper 420 km. Because of the poor resolution of the data set for the deep interior, however, a fairly large heterogeneity in the transition zones, of the order of up to 3.5 percent in shear wave velocity, is allowed. It is noteworthy that Love waves of this period range can not constrain the structure below 420 km and thus any model presented by similar studies below this depth are likely to be constrained by Rayleigh waves (spheroidal modes) only.

Tanimoto, T.↗

Updated Thermal-Radiation Program

Thermal Radiation Analyzer System, TRASYS II, is computer-software system with generalized capability to solve radiation-related aspects of thermal-analysis problems. Used in conjunction with generalized thermal-analysis program, any thermal problem expressed in terms of lumped-parameter R-C thermal network solved.

Vogt, R. A.↗

Radio science with Voyager 2 at Uranus - Results on masses and densities of the planet and five principal satellites

Phase-coherent Doppler data generated by the Deep Space Network with the radio communication system during the Voyager 2 encounter with Uranus in January 1986, optical navigation data generated by the Voyager Navigation Team with the Voyager 2 imaging system, and ground-based astrometric data obtained over an 8-yr period are compiled and analyzed to determine the masses and densities of Uranus and its principal satellites. The data-analysis procedures are explained in detail, and the results are presented in tables and graphs. The mean density of Uranus is found to be 1.285 + or - 0.001 g/cu cm, whereas the mean uncompressed mass of all five satellites is 1.48 + or - 0.06 g/cu cm, or 0.10 g/cu cm above the density expected for a homogeneous solar mix of rock, H2O and NH3 ice, and CH4 as clathrate hydrate. This difference is tentatively attributed to the presence of 15 mass percent of pure graphite, which would provide the thermal conductivity required to keep the satellites cold and undifferentiated.

Anderson, J. D.↗

Large Phased Array Radar Using Networked Small Parabolic Reflectors

Multifunction phased array systems with radar, telecom, and imaging applications have already been established for flat plate phased arrays of dipoles, or waveguides. In this paper the design trades and candidate options for combining the radar and telecom functions of the Deep Space Network (DSN) into a single large transmit array of small parabolic reflectors will be discussed. In particular the effect of combing the radar and telecom functions on the sizes of individual antenna apertures and the corresponding spacing between the antenna elements of the array will be analyzed. A heterogeneous architecture for the DSN large transmit array is proposed to meet the radar and telecom requirements while considering the budget, scheduling, and strategic planning constrains.

heterogeneous architecture↗

Spaceborne Remote Sensing of Aerosol Type: Global Distribution, Model Evaluation and Translation into Chemical Speciation

It is essential to evaluate and refine aerosol classification methods applied to passive satellite remote sensing. We have developed an aerosol classification algorithm (called Specified Clustering and Mahalanobis Classification, SCMC) that assigns an aerosol type to multi-parameter retrievals by spaceborne, airborne or ground-based passive remote sensing instruments [1]. The aerosol types identified by our scheme are pure dust, polluted dust, urban-industrialdeveloped economy, urban-industrialdeveloping economy, dark biomass smoke, light biomass smoke and pure marine. We apply the SCMC method to inversions from the ground-based AErosol RObotic NETwork (AERONET [2]) and retrievals from the space-borne Polarization and Directionality of Earths Reflectances instrument (POLDER, [3]). The POLDER retrievals that we use differ from the standard POLDER retrievals [4] as they make full use of multi-angle, multispectral polarimetric data [5]. We analyze agreement in the aerosol types inferred from both AERONET and POLDER and evaluate GEOS-Chem [6] simulations over the globe. Finally, we use in-situ observations from the SEAC4RS airborne field experiment to bridge the gap between remote sensing-inferred qualitative SCMC aerosol types and their corresponding quantitative chemical speciation. We apply the SCMC method to airborne in-situ observations from the NASA Langley Aerosol Research Group Experiment (LARGE, [7]) and the Differential Aerosol Sizing and Hygroscopicity Spectrometer Probe (DASH-SP, [8]) instruments; we then relate each coarsely defined SCMC type to a sum of percentage of individual aerosol species, using in-situ observations from the Particle Analysis by Laser Mass Spectrometry (PALMS, [9]), the Soluble Acidic Gases and Aerosol (SAGA, [10]), and the High - Resolution Time - of - Flight Aerosol Mass Spectrometer (HR ToF AMS, [11]).

airborne↗

Navigation Performance of the BioSentinel Deep Space CubeSat Mission

The BioSentinel mission was recently launched aboard the SLS launch vehicle (LV) as part of the Artemis- 1 campaign. The BioSentinel navigation team successfully tracked and guided the spacecraft through a lunar gravity assist to its destination Earth-trailing heliocentric orbit. This 6U CubeSat carries live yeast cells to analyze the effects of radiation at large distances from Earth, becoming the first biological payload in Deep Space. Prelaunch activities included mission design updates, orbit determination rehearsals and the development of a tracking schedule in coordination with the Artemis-1 payload office and the Deep Space Network (DSN). An important influence on the trajectories of Artemis I secondaries was the uncertainty associated with deployment from the Interim Cryogenic Propulsion System (ICPS), the upper stage of the SLS LV. The ICPS was rotating at a rate of 1 rpm; there was also an uncertainty in the spin axis attitude, which translated into an unknown clock angle of deployment. The variability in this angle and magnitude of deployment implied the existence of a non-negligible risk of a lunar impact, which was evaluated for various potential launch dates. We present the results of Monte Carlo analyses and compute the pertinent maneuvers to avoid it. In addition, we present a comparison with the actual deployment once the mission launched by reconstructing our trajectory with tracking data. On November 16th 2022 BioSentinel successfully deployed from ICPS and the navigation team started to receive 2-way Doppler and Sequential Ranging data from the DSN. We processed early data to try to obtain a first ephemeris using Initial Orbit Determination (IOD) methods such as the least squares. Soon after deployment, the spacecraft was tumbling and entered safe mode, creating a period where the tracking data were sparse. The mission team recovered the spacecraft and after four tracking passes, we solved for a first ephemeris that was sent to the DSN for better tracking of the spacecraft. After propagating this first ephemeris solution, we determined that we avoided impact with a margin of a few hundred km from the lunar surface. More tracking data over the next few days (from DSN as well as ESA antennas) allowed for a more refined orbit solution predicting a periselene altitude of 406 km and a lunar eclipse lasting 36.5 minutes. Therefore, BioSentinel operators aborted any correction maneuvers. This periselene altitude also gave us the necessary energy to achieve a heliocentric orbit. The next challenge was due to the necessary adjustments in our orbit determination method due to the large energy boost resulting from the lunar flyby. After a series of tracking passes we were able to get a nominal solution that resulted into a stable trajectory. This paper discusses in detail the navigation performance using the X-band IRIS transponder, as well as the challenges and lessons learned prior to and during this deep space, CubeSat mission.

Andres Dono Perez↗

BioSentinel Deep Space CubeSat Mission

The BioSentinel mission was recently launched aboard the SLS launch vehicle (LV) as part of the Artemis-1 campaign. This 6U CubeSat carries yeast cells to analyze the effects of radiation at large distances from Earth, becoming the first biological payload in Deep Space. Prelaunch activities included mission design updates, orbit determination rehearsals and the development of a tracking schedule in coordination with the Artemis-1 payload office and the Deep Space Network (DSN). An important influence on the trajectories of Artemis I secondaries was the uncertainty associated with deployment from the Interim Cryogenic Propulsion System (ICPS), the upper stage of the SLS LV. The ICPS was rotating at a rate of 1 rpm; there was also uncertainty in the spin axis attitude, which translated into an unknown clock angle of deployment. The variability in this angle and magnitude of deployment implied the existence of a non-negligible risk of a lunar impact, which was evaluated for various potential launch dates. On November 16 th 2022 BioSentinel successfully deployed from ICPS and the navigation team started to receive tracking data from the DSN and ESA antennas. Soon after deployment, the spacecraft was tumbling and entered safe mode. The mission team recovered the spacecraft and after four tracking passes, we solved for a first ephemeris that was sent to the DSN for better tracking of the spacecraft. After propagating this first ephemeris solution, we determined that we avoided impact with a margin of a few hundred km from the lunar surface. More tracking data over the next few days allowed for a more refined orbit solution predicting a periselene altitude of 406 km and a lunar eclipse lasting 36.5 minutes. Therefore, BioSentinel operators avoided any correction maneuvers on the trajectory and successfully tracked and guide the spacecraft. The spacecraft performed a nominal lunar flyby which provided the pertinent energy to achieve a final Earth-trailing heliocentric orbit. Over the course of two weeks, the mission operators corroborated that the subsystems were functioning as expected after the lunar eclipse and the large ΔV incurred. Science operations started once the mission achieved the nominal orbit in Deep Space. This paper discusses in detail the BioSentinel flight performance, as well as the challenges and lessons learned prior to and during this CubeSat mission.

Andres Dono Perez↗

Regulatory response to a hybrid ancestral nitrogenase in Azotobacter vinelandii

Biological nitrogen fixation, the microbial reduction of atmospheric nitrogen to bioavailable ammonia, represents both a major limitation on biological productivity and a highly desirable engineering target for synthetic biology. However, the engineering of nitrogen fixation requires an integrated understanding of how the gene regulatory dynamics of host diazotrophs respond across sequence-function space of its central catalytic metalloenzyme, nitrogenase. Here, we interrogate this relationship by analyzing the transcriptome of Azotobacter vinelandii engineered with a phylogenetically inferred ancestral nitrogenase protein variant. The engineered strain exhibits reduced cellular nitrogenase activity but recovers wild-type growth rates following an extended lag period. We find that expression of genes within the immediate nitrogen fixation network is resilient to the introduced nitrogenase sequence-level perturbations. Rather the sustained physiological compatibility with the ancestral nitrogenase variant is accompanied by reduced expression of genes that support trace metal and electron resource allocation to nitrogenase. Our results spotlight gene expression changes in cellular processes adjacent to nitrogen fixation as productive engineering considerations to improve compatibility between remodeled nitrogenase proteins and engineered host diazotrophs.

nitrogen fixation↗

Data-driven Cyberattack Detection for Photovoltaic (PV) Systems through Analyzing Micro-PMU Data

With increasing exposure to software-based sensing and control, Photovoltaic (PV) systems are facing higher risks of cyber attacks. Here, to ensure the system stability and minimize potential economic losses, it is imperative to monitor operating states and detect attacks at the early stage. To meet this demand, Micro-Phasor Measurement Units (μPMU) are increasingly popular in monitoring distribution networks. However, due to the relatively low sampling rate, μPMU has not yet been used to detect and classify cyber-attacks in power electronics enabled smart grid. To our knowledge, this is one of the first attempts to use μPMU to detect cyber attacks that degrade the performance of power electronics systems. We propose to apply data-driven methods on micro-PMU data to implement attack detection. We have evaluated data-driven methods, including decision tree (DT), K-nearest neighbor (KNN), support vector machine (SVM), artificial neural network (ANN), long short-term memory (LSTM) and convolutional neural network (CNN). The proposed CNN model achieves the required performances with the highest 99.23% accuracy and 0.9963 F 1 score.

14 SOLAR ENERGY↗

Use of Generalized Fluid System Simulation Program (GFSSP) for Teaching and Performing Senior Design Projects at the Educational Institutions

This paper describes the experience of the authors in using the Generalized Fluid System Simulation Program (GFSSP) in teaching Design of Thermal Systems class at University of Alabama in Huntsville. GFSSP is a finite volume based thermo-fluid system network analysis code, developed at NASA/Marshall Space Flight Center, and is extensively used in NASA, Department of Defense, and aerospace industries for propulsion system design, analysis, and performance evaluation. The educational version of GFSSP is freely available to all US higher education institutions. The main purpose of the paper is to illustrate the utilization of this user-friendly code for the thermal systems design and fluid engineering courses and to encourage the instructors to utilize the code for the class assignments as well as senior design projects. The need for a generalized computer program for thermofluid analysis in a flow network has been felt for a long time in aerospace industries. Designers of thermofluid systems often need to know pressures, temperatures, flow rates, concentrations, and heat transfer rates at different parts of a flow circuit for steady state or transient conditions. Such applications occur in propulsion systems for tank pressurization, internal flow analysis of rocket engine turbopumps, chilldown of cryogenic tanks and transfer lines, and many other applications of gas-liquid systems involving fluid transients and conjugate heat and mass transfer. Computer resource requirements to perform time-dependent, three-dimensional Navier-Stokes computational fluid dynamic (CFD) analysis of such systems are prohibitive and therefore are not practical. Available commercial codes are generally suitable for steady state, single-phase incompressible flow. Because of the proprietary nature of such codes, it is not possible to extend their capability to satisfy the above-mentioned needs. Therefore, the Generalized Fluid System Simulation Program (GFSSP1) has been developed at NASA Marshall Space Flight Center (MSFC) as a general fluid flow system solver capable of handling phase changes, compressibility, mixture thermodynamics and transient operations. It also includes the capability to model external body forces such as gravity and centrifugal effects in a complex flow network. The objectives of GFSSP development are: a) to develop a robust and efficient numerical algorithm to solve a system of equations describing a flow network containing phase changes, mixing, and rotation; and b) to implement the algorithm in a structured, easy-to-use computer program. The analysis of thermofluid dynamics in a complex network requires resolution of the system into fluid nodes and branches, and solid nodes and conductors as shown in Figure 1. Figure 1 shows a schematic and GFSSP flow circuit of a counter-flow heat exchanger. Hot nitrogen gas is flowing through a pipe, colder nitrogen is flowing counter to the hot stream in the annulus pipe and heat transfer occurs through metal tubes. The problem considered is to calculate flowrates and temperature distributions in both streams. GFSSP has a unique data structure, as shown in Figure 2, that allows constructing all possible arrangements of a flow network with no limit on the number of elements. The elements of a flow network are boundary nodes where pressure and temperature are specified, internal nodes where pressure and temperature are calculated, and branches where flowrates are calculated. For conjugate heat transfer problems, there are three additional elements: solid node, ambient node, and conductor. The solid and fluid nodes are connected with solid-fluid conductors. GFSSP solves the conservation equations of mass and energy, and equation of state in internal nodes to calculate pressure, temperature and resident mass. The momentum conservation equation is solved in branches to calculate flowrate. It also solves for energy conservation equations to calculate temperatures of solid nodes. The equations are coupled and nonlinear; therefore, they are solved by an iterative numerical scheme. GFSSP employs a unique numerical scheme known as simultaneous adjustment with successive substitution (SASS), which is a combination of Newton-Raphson and successive substitution methods. The mass and momentum conservation equations and the equation of state are solved by the Newton-Raphson method while the conservation of energy and species are solved by the successive substitution method. GFSSP is linked with two thermodynamic property programs, GASP2 and WASP3 and GASPAK4, that provide thermodynamic and thermophysical properties of selected fluids. Both programs cover a range of pressure and temperature that allows fluid properties to be evaluated for liquid, liquid-vapor (saturation), and vapor region. GASP and WASP provide properties of 12 fluids. GASPAK includes a library of 36 fluids. GFSSP has three major parts. The first part is the graphical user interface (GUI), visual thermofluid analyzer of systems and components (VTASC). VTASC allows users to create a flow circuit by a 'point and click' paradigm. It creates the GFSSP input file after the completion of the model building process. GFSSP's GUI provides the users a platform to build and run their models. It also allows post-processing of results. The network flow circuit is first built using three basic elements: boundary node, internal node, and branch.

Majumdar, A. K.↗

Transcript and metabolite network perturbations in lignin biosynthetic mutants of Arabidopsis

Abstract Lignin, one of the most abundant polymers in plants, is derived from the phenylpropanoid pathway, which also gives rise to an array of metabolites that are essential for plant fitness. Genetic engineering of lignification can cause drastic changes in transcription and metabolite accumulation with or without an accompanying development phenotype. To understand the impact of lignin perturbation, we analyzed transcriptome and metabolite data from the rapidly lignifying stem tissue in 13 selected phenylpropanoid mutants and wild-type Arabidopsis (Arabidopsis thaliana). Our dataset contains 20,974 expressed genes, of which over 26% had altered transcript levels in at least one mutant, and 18 targeted metabolites, all of which displayed altered accumulation in at least one mutant. We found that lignin biosynthesis and phenylalanine supply via the shikimate pathway are tightly co-regulated at the transcriptional level. The hierarchical clustering analysis of differentially expressed genes (DEGs) grouped the 13 mutants into 5 subgroups with similar profiles of mis-regulated genes. Functional analysis of the DEGs in these mutants and correlation between gene expression and metabolite accumulation revealed system-wide effects on transcripts involved in multiple biological processes.

Plant Sciences↗

Secure Collaborative Environment for Seamless Sharing of Scientific Knowledge

In a secure collaborative environment, tera-bytes of data generated from powerful scientific instruments are used to train secure machine learning (ML) models on exascale computing systems, which are then securely shared with internal or external collaborators as cloud-based services. Devising such a secure platform is necessary for seamless scientific knowledge sharing without compromising individual, or institute-level, intellectual property and privacy details. By enabling new computing opportunities with sensitive data, we envision a secure collaborative environment that will play a significant role in accelerating scientific discovery. Several recent technological advancements have made it possible to realize these capabilities. In this paper, we present our efforts at ORNL toward developing a secure computation platform. We present a use case where scientific data generated from complex instruments, like those at the Spallation Neutron Source (SNS), are used to train a differential privacy enabled deep learning (DL) network on Summit, which is then hosted as a secure multi-party computation (MPC) service on ORNL’s Compute and Data Environment for Science (CADES) cloud computing platform for third-party inference. In this feasibility study, we discuss the challenges involved, elaborate on leveraged technologies, analyze relevant performance results and present the future vision of our work to establish secure collaboration capabilities within and outside of ORNL.

Yoginath, Srikanth↗