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Results for “predictive synthesis”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Vibrational Spectroscopy of Ions and Radicals Present in the Interstellar Medium and in Planetary Atmospheres: A Theoretical Study

Anharmonic vibrational frequencies and intensities are calculated for OH(H2O)n and H(H2O)n radicals (that form on icy particles of the interstellar medium), HCO radical (the main intermediate in the synthesis of organic molecules in space), NH2(-) and C2H(-) anions, H5(+) cation, and other systems relevant to interstellar chemistry. In addition to pure ions and radicals, their complexes with water are studied to assess the effects of water environment on infrared spectra. The calculations are performed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. Fundamental, overtone, and combination excitations are computed. The results are in good agreement with available experimental data and provide reliable predictions for vibrational excitations not yet measured in laboratory experiments. The data should be useful for interpretation of astronomically observed spectra and identification of ions and radicals present in the interstellar medium and in planetary atmospheres.

Chaban, Galina M.↗
NASA NTRS2018

Observing Fast Mesoscale Atmospheric Processes with a Geostationary Microwave Sounder

A geostationary microwave sounder, GeoSTAR, capable of providing continuous monitoring every 15 minutes of atmospheric temperature, water vapor, clouds, precipitation, and wind in the presence of clouds and precipitation, which will add tremendously to our ability to observe rapidly evolving dynamic atmospheric phenomena, such as hurricanes and severe storms, monsoonal moisture flow, and atmospheric rivers, has been developed at the Jet Propulsion Laboratory. GeoSTAR uses aperture synthesis to overcome the difficulty of attaining adequate spatial resolution from geostationary orbit. It is made possible with new technology that has now been developed and fully tested. Low-risk mission development can start as soon as funding becomes available. The sensor can be hosted on a commercial communications satellite, which could reduce the cost substantially. Plans have been developed at JPL for such a mission, called “GeoStorm”, focused on observing severe convective storms – tropical cyclones, mesoscale convective systems, and extratropical cyclones – with a goal of improving our understanding, modeling and prediction of these destructive phenomena. It can equally well be configured as an operational mission, where the goal is to collect data for immediate assimilation into regional forecast systems, provide “now-casting” as the storms unfold, and support post-disaster relief and recovery efforts. With key observables including vertical profiles of temperature, water vapor, wind and precipitation over a wide area, many focused applications are possible, particularly pertaining to aviation, transportation and marine operations, in both the civilian and defense domains.

Lambrigsten, Bjorn↗
DOE OSTI2023

Dissolved gas recovery from water using a sidestream hollow-fiber membrane module: First principles model synthesis and steady-state validation

This paper presents a first-principles model for the recovery of dissolved gases from liquids using a sidestream hollow-fiber membrane module. The model avoids the use of new empirical coefficients, thus providing a parametric understanding of the process behavior for future design and optimization of membrane modules. This type of first-principles model could be particularly useful when gas recovery is beneficial to biological or chemical reactions of interest, such as the acetogenesis reactions in two-stage anaerobic digesters. The steady-state behavior of the model was validated against both new experimental data for the recovery of H 2 , CH 4 and H 2 –CH 4 mixtures from pure water, as well as existing published data. The modeled gas recovery predictions agreed with experimental data to an absolute average error of 13%, and an average R value of 0.98. Parametric analysis of mixed-gas recovery suggests possible key transition points in the composition of the recovered gases. For example, at 40 °C, increasing trans-membrane pressure while keeping hydraulic residence time (HRT) under 0.5 s will result in an increase in the ratio of H 2 to CH 4 recovered. Otherwise, increasing trans-membrane pressure will instead decrease the ratio of H 2 to CH 4 recovered. The model has potential to be extended to transient analysis, but has yet to be validated with transient experimental data. Furthermore, this model was successfully implemented in both Python and MATLAB, and provides valuable insights for future net-energy optimization for anaerobic digestion systems with in-situ gas recovery.

Anaerobic Digestion↗
DOE OSTI2024

“Mn 3 AlN” is Really Mn 4 N

We investigate the synthesis of antiperovskite “Mn 3 AlN” using the published synthesis procedure, as well as several new reaction pathways. In each case, only a combination of antiperovskite Mn 4 N and Mn 5 Al 8 or precursors is obtained. The identity of the obtained antiperovskite phase is unambiguously determined to be Mn4N via synchrotron powder X-ray diffraction (SPXRD), X-ray absorption spectroscopy (XAS), and magnetometry. The experimental results are further supported by thermochemical calculations informed by density functional theory (DFT), which find Mn 3 AlN to be metastable versus decomposition into Mn and AlN. The DFT-based calculations also predict an antiferromagnetic ground state for Mn3AlN. This directly contradicts the previously reported ferromagnetic behavior of "Mn 3 AlN". Instead, the observed magnetic behavior is consistent with ferrimagnetic Mn 4 N. We examine the data in the original publication and conclude that the compound reported to be Mn 3 AlN is in fact Mn 4 N.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Forecasting of in situ electron energy loss spectroscopy

Abstract Forecasting models are a central part of many control systems, where high-consequence decisions must be made on long latency control variables. These models are particularly relevant for emerging artificial intelligence (AI)-guided instrumentation, in which prescriptive knowledge is needed to guide autonomous decision-making. Here we describe the implementation of a long short-term memory model (LSTM) for forecasting in situ electron energy loss spectroscopy (EELS) data, one of the richest analytical probes of materials and chemical systems. We describe key considerations for data collection, preprocessing, training, validation, and benchmarking, showing how this approach can yield powerful predictive insight into order-disorder phase transitions. Finally, we comment on how such a model may integrate with emerging AI-guided instrumentation for powerful high-speed experimentation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput synthesis of high-entropy alloys via parallelized electric field assisted sintering

Materials discovery and design is an expensive and time-consuming process, though necessary to advance many engineering fields. In this work, a novel tooling design is utilized in conjunction with electric field assisted sintering (EFAS) to effectively create a new high-throughput synthesis technique: parallelized EFAS. Through this technique, a wide range of material compositions and geometries can be synthesized in parallel as isolated samples or as part of contiguous arrays. Multiple tooling designs are explored to examine both the flexibility and limitations of the technique. A series of increasing complex alloys is produced simultaneously using in situ alloying, beginning with pure Ni and adding equimolar constituents up to the septenary high-entropy alloy AlCoCrCuFeMnNi. Microstructural characterization reveals each sample is effectively fully dense and chemically homogenous while exhibiting phases in agreement with CALPHAD predictions. Scalability of parallelized EFAS is then experimentally demonstrated and the implications for materials discovery and automation are discussed.

36 - MATERIALS SCIENCE↗
NASA NTRS1990

Spiral structure of M51: Streaming motions across the spiral arms

The atomic hydrogen (HI) and the H alpha emission line in the grand-design spiral galaxy M51 have been observed with the Westerbork Synthesis Radio Telescope and the Taurus Fabry-Perot imaging spectrometer, respectively. Across the inner spiral arms significant tangential and radial velocity gradients are detected in the H alpha emission after subtraction of the axi-symmetric component of the velocity field. The shift is positive on the inside and negative on the outside of the northern arm. Across the southern arm this situation is reversed. The direction of the shifts is such that the material is moving inward and faster compared to circular rotation in both arms, consistent with the velocity perturbations predicted by spiral density wave models for gas downstream of a spiral shock. The observed shifts amount to 20 to 30 km (s-1), corresponding to streaming motions of 60 to 90 km (s-1) in the plane of the disk (inclination angle 20 degrees). Comparable velocity gradients have also been observed by Vogel et al. in the CO emission from the inner northern arm of M51. The streaming motions in M51 are about 2 to 3 times as large as the ones found in HI by Rots in M81, and successfully modelled by Visser with a self-consistent density wave model. Researchers have not been able to detect conclusively streaming motions in the HI emission from the arms, perhaps due to the relatively poor angular resolution (approx. 15 seconds) of the HI observations.

Tilanus, R. P. J.↗
NASA NTRS2016

Metabolic Potential and Activity in Fluids of the Coast Range Ophiolite Microbial Observatory, California, USA

Metabolic potential and activity associated with hydrogen and carbon monoxide were characterized in fluids sampled from the the Coast Range Ophiolite Microbial Observatory (CROMO). CROMO consists of two clusters of science-dedicated wells drilled to varying depths up to 35m in the actively serpentinizing, Jurassic-age Coast Range Ophiolite of Northern California, along with a suite of pre-existing monitoring wells at the same site. Consistent with the fluid chemistry observed in other serpentinizing systems, CROMO fluids are highly alkaline, with pH up to 12.5, high in methane, with concentrations up 1600 micromolar, and low in dissolved inorganic carbon (DIC), with concentrations of 10's to 100's of micromolar. CROMO is conspicuous for fluid H2 concentrations that are consistently sub-micromolar, orders of magnitude lower than is typical of other systems. However, higher H2 concentrations (10's -100's of micromolar) at an earlier stage of fluid chemical evolution are predicted by, or consistent with: thermodynamic models for fluid chemistry based on parent rock composition equivalent to local peridotite and with water:rock ratio constrained by observed pH; the presence of magnetite at several wt% in CROMO drill cores; and concentrations of formate and carbon monoxide that would require elevated H2 if formed in equilibrium with H2 and DIC. Calculated Gibbs energy changes for reaction of H2 and CO in each of several metabolisms, across the range of fluid composition encompassed by the CROMO wells, range from bioenergetically feasible (capable of driving ATP synthesis) to thermodynamically unfavorable. Active consumption relative to killed controls was observed for both CO and H2 during incubation of fluids from the pre-existing monitoring wells; in incubations of freshly cored solids, consumption was only observed in one sample set (corresponding to the lowest pH) out of three. The specific metabolisms by which H2 and CO are consumed remain to be determined.

Hydrogen↗
DOE OSTI2026

Synthesis and Characterization of Radio-Halogenated Talazoparib Analogues for Imaging and Radioligand Therapy

Abstract Talazoparib (TZ) is a potent poly(ADP-ribose) polymerase 1/2 (PARP1/2) inhibitor that uniquely traps PARP complexes at sites of single-strand DNA damage thereby offering opportunities for targeted radioligand therapy. Radiolabeled halogenated TZ derivatives were synthesized using boronic ester precursors to enable incorporation of diagnostic and therapeutic radionuclides: 18F for PET imaging, 77Br for Auger electron radiotherapy, and 211At for targeted alpha radiotherapy. Copper-mediated radio-halogenation afforded racemic 18F-TZ, 77Br-TZ, and 211At-TZ in sufficient radiochemical yields (4.3 ± 2.6%, n = 33; 29.0 ± 12.0%, n = 4; 3.6 ± 3.8%, n = 9, respectively), ∼99% radiochemical purity and proven stability under formulation conditions. Molecular dynamics simulations of halo-TZ derivatives predicted an inverse relationship between halogen size and PARP1 binding affinity. Indeed, cell uptake of radio-halogenated TZ analogues indicated selective uptake in a panel of cell types that correlated with PARP1 levels but was inversely related to the atomic radii of the halogen series. Despite modest specific activity and specific uptake, 77Br-TZ showed significant cytotoxicity. Further investigation of 18F-TZ with 77Br-TZ as a radiotheranostic pair will be facilitated by the synthetic schemes herein.

Muzzioli, Riccardo [The University of Texas MD And↗
DOE OSTI2021

Rational Enzyme Design for Controlled Functionalization of Acetylated Xylan for Cell-Free Polymer Biosynthesis

Xylan O-acetyltransferase 1 (XOAT1) is involved in O-acetylating the backbone of hemicellulose xylan. Recent structural analysis of XOAT1 showed two unequal lobes forming a cleft that is predicted to accommodate and position xylan acceptors into proximity with the catalytic triad. Here, we used docking and molecular dynamics simulations to investigate the optimal orientation of xylan in the binding cleft of XOAT1 and identify putative key residues (Gln445 and Arg444 on Minor lobe & Asn312, Met311 and Asp403 on Major lobe) involved in substrate interactions. Site-directed mutagenesis coupled with biochemical analyses revealed the major lobe of XOAT1 is important for xylan binding. Mutation of single key residues yielded XOAT1 variants with various enzymatic efficiencies that are applicable to one-pot synthesis of xylan polymers with different degrees of O-acetylation. Taken together, our results demonstrate the effectiveness of computational modeling in guiding enzyme engineering aimed at modulating xylan and redesigning plant cell walls.

93 SC - Biological and Environmental Research (BER↗
NASA NTRS2002

The Winds of B Supergiants

We present the most suitable data sets available in the International Ultraviolet Explorer (IUE) archive for the study of time-dependent stellar winds in early B supergiants. The UV line profile variability in 11 B0 to B3 stars is analyzed, compared and discussed, based on 16 separate data sets comprising over 600 homogeneously reduced high-resolution spectrograms. The targets include 'normal' stars with moderate rotation rates and examples of rapid rotators. A gallery of grey-scale images (dynamic spectra) is presented, which demonstrates the richness and range of wind variability and highlights different structures in the winds of these stars. This work emphasises the suitability of B supergiants for wind studies, under-pinned by the fact that they exhibit unsaturated wind lines for a wide range of ionization. The wind activity of B supergiants is substantial and has highly varied characteristics. The variability evident in individual stars is classified and described in terms of discrete absorption components, spontaneous absorption, bowed structures, recurrence, and ionization variability and stratification. Similar structures can occur in stars of different fundamental parameters, but also different structures may occur in the same star at a given epoch. We discuss the physical phenomena that may be associated with the spectral signatures, and highlight the challenges that these phenomena present to theoretical studies of time-dependent outflows in massive stars. In addition, SEI line-synthesis modelling of the UV wind lines is used to provide further information about the state of the winds in our program stars. Typically the range, implied by the line profile variability, in the product of mass-loss rate and ion fraction (M (dot) q(sub i)) is a factor of approximately 1.5, when integrated between 0.2 and 0.9 v infinity; it can however be several times larger over localized velocity regions. At a given effective temperature the mean relative ion ratios can differ by a factor of 5. The general excess in predicted (forward-scattered) emission in the low velocity regime is discussed in terms of structured outflows. Mean ion fractions are estimated over the B0 to B1 spectral classes, and trends in the ionic ratios as a function of wind velocity are described. The low values obtained for the ion fractions of UV resonance lines may reflect the role of clumping in the wind.

Massa, D.↗
DOE OSTI2021

Hex-C 558 : A new porous metallic carbon allotrope for lithium-ion battery anode

Due to the limited specific capacity of graphite anodes in lithium-ion batteries (LIBs), it is imperative to find alternatives with better performance. Here in this work, we propose, for the first time, a three dimensional (3D) porous metallic 5-5-8 carbon monolith with hexagonal lattice as a potential candidate. With 5-5-8 carbon nanoribbon as the building block, this material, named Hex-C558, goes beyond graphene-nanoribbon-based 3D porous carbon structures. Using first-principles calculations, we show that Hex-C 558 is not only dynamically and thermally stable, but also is energetically more favorable than many other theoretically predicted carbon allotropes. More importantly, Hex-C 558 is metallic with ordered ionic conducting channels and possesses a low mass density of 1.05 gcm -3 , exhibiting great potential for ion-battery applications. As an anode for LIBs, Hex-C558 possesses a large specific capacity of 591 mAhg -1 , low diffusion energy barrier of 0.27 eV (at low Li concentration) and 0.52 eV (at high Li concentration), a low open-circuit voltage of 0.51 V, and a small volume change of 2.4%. This work provides a new route for the design and synthesis of novel carbon materials for battery applications by using pentagon-based building units.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Polar volatiles on Mars - Theory versus observation

Synthesis of the results of the Mariner 9 mission, as they pertain to polar volatiles, and comparison of them with a description of the solid-vapor equilibrium relations believed to be presently active on Mars. The discovery by Mariner 9 of extensive volcanic deposits on portions of the Martian surface suggests that the total amount of CO2 liberated to the surface probably exceeds that now present in the atmosphere. Thus excess CO2 in the solid form is to be expected in the polar areas. Although the simplified model of Leighton and Murray (1966), which predicts a permanent CO2 cap, has significant deficiencies both theoretically and observationally, the seasonal caps are composed of CO2, as predicted, excess CO2 is quite likely, and a permanent deposit of solid CO2 evidently is in equilibrium with atmospheric CO2. It is suggested that there must be a large reservoir of solid CO2 in gaseous equilibrium with the atmosphere, but buried immediately below the exposed residual water-ice cap. This reservoir is believed to be located near the north pole. The principal effect of such a reservoir is to average out annual and longer-term fluctuations in the polar heat balance.

Murray, B. C.↗
NASA NTRS1991

Experimental results of active control on a large structure to suppress vibration

Three design methods, Linear Quadratic Gaussian with Loop Transfer Recovery (LQG/LTR), H-infinity, and mu-synthesis, are used to obtain compensators for suppressing the vibrations of a 10-bay vertical truss structure, a component typical of what may be used to build a large space structure. For the design process the plant dynamic characteristics of the structure were determined experimentally using an identification method. The resulting compensators were implemented on a digital computer and tested for their ability to suppress the first bending mode response of the 10-bay vertical truss. Time histories of the measured motion are presented, and modal damping obtained during the experiments are compared with analytical predictions. The advantages and disadvantages of using the various design methods are discussed.

Dunn, H. J.↗
NASA NTRS2008

Stratospheric Semi-Decadal Oscillations in NCEP Data

An analysis of the National Centers for Environmental Prediction (NCEP)/National Center for Atmospheric Research (NCAR) data is presented to provide a more complete description of the stratospheric 5-year semi-decadal (SD) oscillation (Mayr et al., 2007). The zonal-mean temperature and zonal wind data from the Atmospheric Research R-1 analysis are employed, covering the years from 1962 to 2002 in the altitude range from 10 to 30km. For diagnostic purposes, the data are separated into the hemispherically symmetric and anti-symmetric components, and spectral analysis is applied to identify the signatures of the SD oscillations. Through the synthesis or filtering of spectral features, the SD modulations of the annual oscillation (AO) and quasi-biennial oscillation (QBO) are delineated. In agreement with the earlier findings, the magnitude of the SD oscillation is more pronounced when the 30-month QBO dominates during the years from 1975 to 1995. This is consistent with results from a numerical model, which shows that such a QBO generates the SD oscillation through interaction with the 12-month AO. In the zonal winds, the SD oscillation in the NCEP data is confined to equatorial latitudes, where it modulates the symmetric AO and QBO by about 5 m/s below 30 km. In the temperature data, the effect is also seen around the equator, but it is much larger at polar latitudes where the SD oscillation produces variations as large as 2 K. Our data analysis indicates that the SD oscillation is mainly hemispherically symmetric, and it appears to originate at equatorial latitudes where most of the energy resides.

Mayr, H. G.↗
DOE OSTI2022

Standardized excitable elements for scalable engineering of far-from-equilibrium chemical networks

Engineered far-from-equilibrium synthetic chemical networks that pulse or switch states in response to environmental signals could precisely regulate the kinetics of chemical synthesis or self-assembly. Currently, such networks must be extensively tuned to compensate for the different activities of and unintended reactions between a network’s various chemical components. Modular elements with standardized performance could be used to rapidly construct networks with designed functions. Here we develop standardized excitable chemical regulatory elements, termed genelets, and use them to construct complex in vitro transcriptional networks. We develop a protocol for identifying >15 interchangeable genelet elements with uniform performance and minimal crosstalk. Furthermore, these elements can be combined to engineer feedforward and feedback modules whose dynamics match those predicted by a simple kinetic model. Modules can then be rationally integrated and organized into networks that produce tunable temporal pulses and act as multistate switchable memories. Standardized genelet elements, and the workflow to identify more, should make engineering complex far-from-equilibrium chemical dynamics routine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity

Determining the factors that influence and can help predict energetic material sensitivity has long been a challenge in the explosives community. Decades of literature reports identify a multitude of factors both chemical and physical that influence explosive sensitivity; however no unifying theory has been observed. Recent work by our team has demonstrated that the kinetics of “trigger linkages” (i.e., the weakest bonds in the energetic material) showed strong correlations with experimental drop hammer impact sensitivity. These correlations suggest that the simple kinetics of the first bonds to break are good indicators for the reactivity observed in simple handling sensitivity tests. Herein we report the synthesis of derivatives of the explosive pentaerythritol tetranitrate (PETN) in which one, two or three of the nitrate ester functional groups are substituted with an inert group. Experimental and computational studies show that explosive sensitivity correlates well with Q (heat of explosion), due to the change in the number of trigger linkages removed from the starting material. In addition, this correlation appears more significant than other observed chemical or physical effects imparted on the material by different inert functional groups, such as heat of formation, heat of explosion, heat capacity, oxygen balance, and the crystal structure of the material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Synthesis and Observation of Emergent Phenomena in Epitaxial Heusler Compound Heterostructures

The proposal was on the synthesis and observation of emergent phenomena in epitaxial Heusler compound heterostructures. The large range of properties and number of Heusler compounds opens up a wide number of potential compounds that will exhibit emergent phenomena. The similarity, large range of relatively inexpensive, large area, high crystal quality, III-V bulk substrates, lattice parameters and the ability to tune the lattice parameters through ternary or quaternary III-V compound semiconductor epitaxial growth, makes III-V semiconductors an ideal choice for substrates for epitaxial growth of Heusler compounds. A number of half Heusler compounds have been predicted to exhibit band inversion, making them topological and are therefore expected to exhibit spin-momentum locked topological surface states with linear dispersion. Others are predicted to be semimetals with Weyl points and others semiconducting and magnetic. During the course of this grant, emphasis has been on investigating Heusler compounds with emergent phenomena and demonstrating the ability to tune their properties through alloying and strain. We have grown toplogical semimetal (PtLuSb, PtMnBi), Weyl (Co 2 MnAl, Co 2 TiGe), half metal (PtMnSb, Co 2 MnSi, Co 2 MnAl x Si 1-x , Co2FeAl), and semiconducting (CoTiSb, NiTiSn) and tuned their properties through alloying and epitaxial strain. We also investigated the closely related materials of rare-earth monopnictide, some of which have also been predicted to be topological. During the attempts to grow the PtMnBi, it was discovered that Bi, another predicted topological material when ultrathin, could be grown epitaxially on InSb, results for which are also reported here. The main focus for this effort has been on using variable photon energy and spin-dependent angle resolved photoemission (ARPES) to determine bulk band structure and surface states of pristine epitaxial films grown on III-V semiconductor and MgO substrates and correlate results with theory and transport measurements. Theory has been critical to interpretation of experimental results and has been essential in guiding experiments. The research benefited from several strong collaborations between the PIs and the beamline scientists at the Advanced Light Source at Lawrence Berkeley Laboratory, the Stanford Linear Accelerator Center (SLAC) at Stanford and at the Max Lab at Lund University in Sweden. The strong experiment - theory collaboration between the PI’s groups, the Palmstrøm group at UCSB and the Janotti group at the University of Delaware, has been critical for interpreting the experimental ARPES and magnetotransport measurements results and making predictions to guide experiments. Weekly interactive Zoom meetings made this work well. A collaboration between the Palmstrøm group and Dr. Alexei Fedorov at the Advanced Light Source (ALS) resulted in significant modifications to his end chamber to accommodate the vacuum suitcase that was designed and constructed in the Palmstrøm group at UCSB. In collaboration with beamline scientists, Drs. Makoto Hashimoto and Donghui Lu at SLAC, Palmstrøm made modifications to the vacuum suitcase and developed special sample holders that allowed samples to be grown in the Palmstrøm MBE systems at UCSB and transported in the UHV vacuum suitcase to SLAC for ARPES measurements. The development of the vacuum suitcase was essential for this grant as it has allowed variable photon energies to be used to identify surface versus bulk states on samples that could not be capped and decapped using As- or Sb-capping layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗