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NASA NTRS2000

Post Galileo-Europa-Mission Satellite Tour Design

The Galileo orbiter mission as originally envisioned would orbit Jupiter eleven times, closely encountering either Europa, Ganymede, or Callisto on ten of those orbits. This nominal or prime mission began with Jupiter orbit insertion on December 7, 1995 and ended as designed ten encounters later on December 1, 1997. An extension to this nominal mission was proposed, developed and accepted in 1997 and was designed to continue orbital operations through an additional two years until December 31, 1999. This follow- on mission, labelled the Galileo Europa Mission, visits Europa eight times, Callisto four times, and ends with two visits to Io. It augments the prime mission by offering many attractive additional opportunities for science, especially remote sensing. The opportunities include increased scrutiny of Europa, a world with a possible global ocean hidden beneath the surface ice-cap, and the first high resolution images of Io (the only major satellite not encountered during the nominal tour). In 1998 a new effort was begun to investigate a possible extension to GEM. Remote sensing observations will continue to be important but moreover, valuable unique in situ fields and particles measurements will be a high priority motivation in the design and selection of any post-GEM tour. A significant design feature of a possible post-GEM tour would be the extension of the mission through the December 2000 timeframe. This would permit the possibility of simultaneous fields and particles experiments coordinated with the Cassini spacecraft as it swings by the Jupiter system for the final gravity assist enroute to Saturn.

Wilson, M. G.↗

NASA NTRS2002

XTE Observations of Intermediate Polars: RXTE TOO Observations of Supernovae

Two intermediate polar cataclysmic variables, PQ Gem and AO Psc, were observed jointly with the Rossi X-ray Timing Explorer (RXTE) and ground-based photometry. The analysis of intermediate polars (IPs) is complex because these objects exhibit light curves that behave differently as a function of energy and that behave differently when phased on the orbital or on the spin periods. The presence of two periods in one system is essentially equivalent to analyzing two different X-ray sources. A preliminary analysis of the PQ Gem data was carried out and presented at the Annapolis Workshop on Magnetic Cataclysmic Variables. The final analysis of the data were held up by problems with the background estimation. The RXTE PCA team has released a new version of the background estimator. The PQ Gem must be reanalyzed using the new background. We have also installed a spectral model that calculates the expected emission from an accretion column. That model is undergoing final testing before we apply it to the data.

Schlegel, E.↗

NASA NTRS2002

Comet Grains: Their IR Emission and Their Relation to ISM Grains

Comets and the chodritic, porous interplanetary dust particles (CP IDPs) that they shed in their comae are reservoirs of primitive solar nebula materials. The high porosity and fragility of cometary grains and CP IDPs, and anomalously high deuterium contents of highly fragile, pyroxene-rich Cluster IDPs imply these aggregate particles contain significant abundances of grains from the interstellar medium (ISM). IR spectra of comets (3 - 40 micron) reveal the presence of a warm (nearIR) featureless emission modeled by amorphous carbon grains. Broad and narrow resonances near 10 and 20 microns are modeled by warm chondritic (50% Fe and 50% Mg) amorphous silicates and cooler Mg-rich crystalline silicate minerals, respectively. Cometary amorphous silicates resonances are well matched by IR spectra of CP IDPs dominated by GEMS (0.1 micron silicate spherules) that are thought to be the interstellar Fe-bearing amorphous silicates produced in AGB stars. Acid-etched ultramicrotomed CP IDP samples, however, show that both the carbon phase (amorphous and aliphatic) and the Mg-rich amorphous silicate phase in GEMS are not optically absorbing. Rather, it is Fe and FeS nanoparticles embedded in the GEMS that makes the CP IDPs dark. Therefore, CP IDPs suggest significant processing has occurred in the ISM. ISM processing probably includes in He' ion bombardment in supernovae shocks. Laboratory experiments show He+ ion bombardment amorphizes crystalline silicates, increases porosity, and reduces Fe into nanoparticles. Cometary crystalline silicate resonances are well matched by IR spectra of laboratory submicron Mg-rich olivine crystals and pyroxene crystals. Discovery of a Mg-pure olivine crystal in a Cluster IDP with isotopically anomalous oxygen indicates that a small fraction of crystalline silicates may have survived their journey from AGB stars through the ISM to the early solar nebula. The ISM does not have enough crystalline silicates (<5%) , however, to account for the deduced abundance of crystalline silicates in comet dust. An insufficient source of ISM Mg-rich crystals leads to the inference that most Mg-rich crystals in comets are primitive grains processed in the early solar nebula prior to their incorporation into comets. Mg-rich crystals may condense in the hot (approx. 1450 K), inner zones of the early solar nebula and then travel large radial distances out to the comet-forming zone. On the other hand, Mg-rich silicate crystals may be ISM amorphous silicates annealed at approx. 1000 K and radially distributed out to the comet-forming zone or annealed in nebular shocks at approx. 5 - 10 AU. Determining the relative abundance of amorphous and crystalline silicates in comets probes the relative contributions of ISM grains and primitive grains to small, icy bodies in the solar system. The life cycle of dust from its stardust origins through the ISM to its incorporation into comets is discussed.

Wooden, Diane H.↗

NASA NTRS2013

LVGEMS Time-of-Flight Mass Spectrometry on Satellites

NASA fs investigations of the upper atmosphere and ionosphere require measurements of composition of the neutral air and ions. NASA is able to undertake these observations, but the instruments currently in use have their limitations. NASA has extended the scope of its research in the atmosphere and now requires more measurements covering more of the atmosphere. Out of this need, NASA developed multipoint measurements using miniaturized satellites, also called nanosatellites (e.g., CubeSats), that require a new generation of spectrometers that can fit into a 4 ~4 in. (.10 ~10 cm) cross-section in the upgraded satellites. Overall, the new mass spectrometer required for the new depth of atmospheric research must fulfill a new level of low-voltage/low-power requirements, smaller size, and less risk of magnetic contamination. The Low-Voltage Gated Electrostatic Mass Spectrometer (LVGEMS) was developed to fulfill these requirements. The LVGEMS offers a new spectrometer that eliminates magnetic field issues associated with magnetic sector mass spectrometers, reduces power, and is about 1/10 the size of previous instruments. LVGEMS employs the time of flight (TOF) technique in the GEMS mass spectrometer previously developed. However, like any TOF mass spectrometer, GEMS requires a rectangular waveform of large voltage amplitude, exceeding 100 V -- that means that the voltage applied to one of the GEMS electrodes has to change from 0 to 100 V in a time of only a few nanoseconds. Such electronic speed requires more power than can be provided in a CubeSat. In the LVGEMS, the amplitude of the rectangular waveform is reduced to about 1 V, compatible with digital electronics supplies and requiring little power.

Herrero, Federico↗

NASA NTRS2017

The 2017 Meteor Shower Activity Forecast for Earth Orbit

Most meteor showers will display typical activity levels in 2017. Perseid activity is expected to be higher than normal but less than in 2016; rates may reach 80% of the peak ZHR in 2016. Despite this enhancement, the Perseids rank 4th in flux for 0.04-cm-equivalent meteoroids: the Geminids (GEM), Daytime Arietids (ARI), and Southern delta Aquariids (SDA) all produce higher fluxes. Aside from heightened Perseid activity, the 2017 forecast includes a number of changes. In 2016, the Meteoroid Environment Office used 14 years of shower flux data to revisit the activity profiles of meteor showers included in the annual forecast. Both the list of showers and the shape of certain major showers have been revised. The names and three-letter shower codes were updated to match those in the International Astronomical Union (IAU) Meteor Data Center, and a number of defunct or insignificant showers were removed. The most significant of these changes are the increased durations of the Daytime Arietid (ARI) and Geminid (GEM) meteor showers. This document is designed to supplement spacecraft risk assessments that incorporate an annual averaged meteor shower flux (as is the case with all NASA meteor models). Results are presented relative to this baseline and are weighted to a constant kinetic energy. Two showers - the Daytime Arietids (ARI) and the Geminids (GEM) - attain flux levels approaching that of the baseline meteoroid environment for 0.1-cm-equivalent meteoroids. This size is the threshold for structural damage. These two showers, along with the Quadrantids (QUA) and Perseids (PER), exceed the baseline flux for 0.3-cm-equivalent particles, which is near the limit for pressure vessel penetration. Please note, however, that meteor shower fluxes drop dramatically with increasing particle size. As an example, the Arietids contribute a flux of about 5x10(exp -6) meteoroids m(exp -2) hr-1 in the 0.04-cm-equivalent range, but only 1x10(exp -8) meteoroids m(sub -2) hr-1 for the 0.3-cmequivalent and larger size regime. Thus, a PNP risk assessment should use the flux and flux enhancements corresponding to the smallest particle capable of penetrating a component, because the flux at this size will be the dominant contributor to the risk.

Moorhead, Althea↗

NASA NTRS2020

Spatial distribution of the X-ray-emitting plasma of U Geminorum in quiescence and outburst

We present our analysis of the Suzaku data of U Geminorum (U Gem) from 2012 both in quiescence and outburst. Unlike SS Cygni (SS Cyg), the hard X-ray flux of U Gem is known to increase at times of optical outburst. A sophisticated spectral model and reliable distance estimate now reveal that this can be attributed to the fact that the mass accretion rate onto the white dwarf (WD) does not exceed the critical rate that causes the optically thin to thick transition of the boundary layer. From comparison of the X-ray and optical light curves, the X-ray outburst peak seems to be retarded by 2.1 ± 0.5 d, although there remains uncertainty in the X-ray peak identification, due to short data coverage. The larger delay than SS Cyg (0.9–1.4 d) also supports the lower accretion rate in U Gem. A fluorescent iron 6.4 keV emission line bears significant information about the geometry of the X-ray-emitting hot plasma and the accretion disk (AD) that reflects the hard X-ray emission. Our reflection simulation has shown that the optically thick AD is truncated at a distance of 1.20–1.25 times the white dwarf radius (RWD) in quiescence, and the accreting matter in the disk turns into the optically thin hard-X-ray-emitting plasma at this radius. In outburst, on the other hand, our spectral analysis favors the picture that the optically thick disk reaches the WD surface, although disk truncation can take place in the region of <1.012 RWD. From the profile of the 6.4 keV line, we have also discovered that the accreting matter is heated up close to the maximum temperature immediately after the matter enters the boundary layer at the disk truncation radius. This is consistent with the fact that the hard X-ray spectra of dwarf novae, in general, can be well represented with the cooling flow model.

Mai Takeo↗

DOE OSTI2020

URBANopt: An Open-Source Software Development Kit for Community and Urban District Energy Modeling: Preprint

Urban building modeling tools are developing rapidly; these tools use emerging simulation workflows for specific urban environmental design tasks, such as assessing the impacts of energy efficiency technologies at a district scale. However, with the emergence of new environmental design tasks, addressing all possible use cases and tasks is challenging and cannot be covered by a single tool. Urban-scale analysis at this level of complexity often requires linking multiple emerging tools, rather than using a single tool, to adequately evaluate a variety of possible fields in urban environmental design. To achieve this, flexible platforms are needed to support multiple input formats (e.g., geometric and non-geometric building properties), enabling the mapping of such inputs to underlying simulation engines. This paper provides an overview of the open-source URBANopt Software Development Kit (SDK) for modeling high-performance buildings and energy systems at a district scale. URBANopt's flexible SDK is composed of several modules that can be customized to integrate with other tools and generate new workflows to perform urban environmental design tasks, such as capturing interactions between individual buildings, district energy systems, distributed energy resources, and the electric distribution grid. We describe the functionality of the core SDK modules in URBANopt (called Core Gem, GeoJSON Gem, and Scenario Gem) and discuss the flexibility of these modules as a means of integration with a variety of tools. We also document and demonstrate technical details of writing and combining new modules to create customized workflows. Finally, we present a case study that uses the URBANopt SDK to model a hypothetical mixed-use urban project and simulate various scenarios to meet district energy performance goals.

buildings↗

DOE OSTI2020

Performance of prototype GE1/1 chambers for the CMS muon spectrometer upgrade

The high-luminosity phase of the Large Hadron Collider (HL-LHC) will result in ten times higher particle background than measured during the first phase of LHC operation. In order to fully exploit the highly-demanding operating conditions during HL-LHC, the Compact Muon Solenoid (CMS) Collaboration will use Gas Electron Multiplier (GEM) detector technology. The technology will be integrated into the innermost region of the forward muon spectrometer of CMS as an additional muon station called GE1/1. The primary purpose of this auxiliary station is to help in muon reconstruction and to control level-1 muon trigger rates in the pseudo-rapidity region 1.6 ≤ |η| ≤ 2.2. The new station will contain trapezoidal-shaped GEM detectors called GE1/1 chambers. The design of these chambers is finalized, and the installation is in progress during the Long Shutdown phase two (LS-2) that started in 2019. Several full-size prototypes were built and operated successfully in various test beams at CERN. Here, we describe performance measurements such as gain, efficiency, and time resolution of these prototype chambers, developed after years of R&D, and summarize their behavior in different gas compositions as a function of the applied voltage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Development of readout electronics for the CMS ME0 muon detector

The Large Hadron Collider (LHC) in the High Luminosity (HL-LHC) era will be upgraded to deliver instantaneous luminosities up to 5 X 10 34 cm -2 s -1 , five times more than the original design value. In order to maintain performance of the Compact Muon Solenoid (CMS) Experiment under these conditions, ME0 is one of the new muon detectors to be added, along with GE1/1, GE2/1, RE3/1 and RE4/1. ME0 uses the triple Gas Electron Multiplier (GEM) technology and is designed to cover the far-forward region of 2.0 < |η| < 2.8. Further, the readout electronics for ME0 must be designed to deal with high data rates and be sufficiently radiation hard to operate very close to the beamline. The design and development status of the readout electronics for ME0 are presented, along with recent results from integration tests performed using the latest electronics prototypes with GEM chambers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2014

X-Ray Polarization Capabilities of a Small Explorer Mission

X-ray polarization measurements hold great promise for studying the geometry and emission mechanisms in the strong gravitational and magnetic fields that surround black holes and neutron stars. In spite of this, the observational situation remains very limited; the last instrument dedicated to X-ray polarimetry flew decades ago on OSO-8, and the few recent measurements have been made by instruments optimized for other purposes. However, the technical capabilities to greatly advance the observational situation are in hand. Recent developments in micro-pattern gas detectors allow use of the polarization sensitivity of the photo-electric effect, which is the dominant interaction in the band above 2 keV. We present the scientific and technical requirements for an X-ray polarization observatory consistent with the scope of a NASA Small Explorer (SMEX) mission, along with a representative catalog of what the observational capabilities and expected sensitivities for the first year of operation could be. The mission is based on the technically robust design of the Gravity and Extreme Magnetism SMEX (GEMS) which completed a Phase B study and Preliminary Design Review in 2012. The GEMS mission is enabled by time projection detectors sensitive to the photo-electric effect. Prototype detectors have been designed, and provide engineering and performance data which support the mission design. The detectors are further characterized by low background, modest spectral resolution, and sub-millisecond timing resolution. The mission also incorporates high efficiency grazing incidence X-ray mirrors, design features that reduce systematic errors (identical telescopes at different azimuthal angles with respect to the look axis, and mounted on a rotating spacecraft platform), and a moderate capability to perform Target of Opportunity observations. The mission operates autonomously in a low earth, low inclination orbit with one to ten downlinks per day and one or more uplinks per week. Data and calibration products will be made available through the High Energy Astrophysics Science and Archival Research Center (HEASARC).

GEMS↗

DOE OSTI2024

Uranium measurements in the field using high-resolution cadmium zinc telluride detectors

A new generation of cadmium zinc telluride (CZT) detectors has become available and is being evaluated by the International Atomic Energy Agency (IAEA) for safeguards verifications in the field. The new CZT detector, model M400, is a room temperature spectrometer manufactured by H3D, Inc. The M400 demonstrates superior energy resolution, effective isotope identification capabilities, and convenient usability features when tested in a controlled laboratory environment. These characteristics define the M400 as a potential platform for IAEA field detection applications, which could become suitable for nuclear material characterization (e.g., enrichment verification) and nuclear safeguards missions. The capabilities of gamma spectrometry codes including Fixed energy, Response function Analysis with Multiple efficiencies (FRAM) from Los Alamos National Laboratory, CZT for Uranium (CZTU) from Lawrence Livermore National Laboratory, and Gamma Detector Response and Analysis Software (GADRAS) from Sandia National Laboratories were adapted for M400 spectra, and the performance of the codes has been validated. This was reported in a prior work. To further validate the performance of the high-energy resolution CZT detector and the isotopic analysis codes, a field measurement campaign consisting of uranium hexafluoride (UF 6 ) cylinder measurements was conducted at a fuel fabrication facility. A total of 34 Type 30B cylinders containing UF6 were measured using three different M400 CZT detectors. Each detector was outfitted with a custom rectangular collimator and shield made out T-Flex®, a tungsten-impregnated polymer. Measurements were performed at three different locations of the cylinder, ensuring that the measurement geometry satisfied the infinite thickness criterion. The spectra from the M400 CZT were analyzed using the code General Enrichment Meter (GEM). For analyzing the gamma-ray spectra from UF 6 cylinder, the GEM code is the appropriate tool since it relies only on the gamma-ray emissions from 235 U and not from other isotopes. Results from the spectral analysis were compared with the known abundance of 235 U in the cylinders, as well as with the International Target Values 2020 (ITV2020). The suitability of the different underlying techniques used by the various codes for UF 6 analysis is discussed. The challenges of measuring UF 6 contained in cylinders and mitigation strategies are highlighted.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Machine learning framework for predicting uranium enrichments from M400 CZT gamma spectra

A machine learning framework was developed for predicting uranium enrichments from M400 CZT gamma spectra. This framework leverages the availability of a large amount of measured M400 gamma spectra and uses a recently updated version of Gamma Detector Response and Analysis Software (GADRAS) for gamma spectrum analysis and generation. It also leverages the existing machine learning modules in Python for gamma spectrum data processing, curation, model training, benchmarking, and optimization of the deep machine learning models. The framework is used to develop a deep learning model to analyze gamma spectra from a set of U 3 O 8 samples with enrichments ranging from 0.31 to 93.17% and UF 6 cylinders with enrichments ranging from 0.2 to 4.95%, and the model performance is tested using a set of measured spectra and the respective declared enrichment values. Results show that the model can correctly classify 99.35% of the U 3 O 8 sample enrichments, and can predict the samples’ enrichments within an average absolute error of 0.099% (in percentage points of enrichment). For the UF 6 cylinders, the average absolute error was approximately 0.03%, with an accuracy of 98% in classifying discrete enrichment values of UF 6 samples. Finally, the results also show that the model has performed significantly better in terms of predicting enrichments in UF 6 cylinders based on measured gamma spectra than the GEM code, with a standard deviation (of the relative errors) of 2.23% (compared with the 11.51% value for the GEM code) based on results from a set of test data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Systematic engineering for production of anti-aging sunscreen compound in Pseudomonas putida

Sunscreen has been used for thousands of years to protect skin from ultraviolet radiation. However, the use of modern commercial sunscreen containing oxybenzone, ZnO, and TiO 2 has raised concerns due to their negative effects on human health and the environment. In this study, we aim to establish an efficient microbial platform for production of shinorine, a UV light absorbing compound with anti-aging properties. First, we methodically selected an appropriate host for shinorine production by analyzing central carbon flux distribution data from prior studies alongside predictions from genome-scale metabolic models (GEMs). We enhanced shinorine productivity through CRISPRi-mediated downregulation and utilized shotgun proteomics to pinpoint potential competing pathways. Simultaneously, we improved the shinorine biosynthetic pathway by refining its design, optimizing promoter usage, and altering the strength of ribosome binding sites. Finally, we conducted amino acid feeding experiments under various conditions to identify the key limiting factors in shinorine production. The study combines meta-analysis of 13 C-metabolic flux analysis, GEMs, synthetic biology, CRISPRi-mediated gene downregulation, and omics analysis to improve shinorine production, demonstrating the potential of Pseudomonas putida KT2440 as platform for shinorine production.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Detailed Characterization of Vitrinite-Rich Subbituminous and Bituminous Coals for Utilization in Carbon Fiber Precursor Production

Chemical structures of candidate coals (one subbituminous coal from the Powder River Basin and three bituminous Eastern US coals) were examined for potential low-cost carbon fiber precursor production. Here, the structural evaluation examined the carbon skeleton ( 13 C nuclear magnetic resonance (NMR) and high-resolution transmission electron microscopy (HRTEM)), the heteroatom functionality (X-ray photoelectron spectroscopy (XPS) Fourier transform infrared spectroscopy (FTIR) and NMR), the structural ordering and distribution of PAH sizes (HRTEM), and an estimation of the molecular weight distribution (laser desorption ionization mass spectrometry, LDIMS). The molecular compositional distributions were also evaluated for a mixed solvent extract (atmospheric pressure photoionization, 21 T Fourier transform ion cyclotron resonance mass spectrometry, FT-ICR MS). Significant structural differences existed between the subbituminous and bituminous coals, as expected with coalification (with the bituminous coals having a higher carbon content, lower oxygen content, higher aromaticity values, larger cluster sizes, and so forth). While the bituminous coals were similar in structure (close in rank with Blue Gem being hvAb and the rest being hvBb), structural differences were still evident. Specifically, structural similarities were evident for the average properties of Herrin and Springfield coals: same rank, similar moisture, and volatile matter yields, along with similar aromaticity and carbon and hydrogen content. However, significant structural differences were observed at the molecular level by 21 T FT-ICR MS, which showed that the Springfield coal was structurally more complex. Specifically, 21740, 16931, 30190, and 12982 unique elemental compositions were identified for the Monarch, Herrin, Springfield, and Blue Gem coals, further illustrating the complexity of the coal.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Magnetopause Reconnection as Influenced by the Dipole Tilt Under Southward IMF Conditions: Hybrid Simulation and MMS Observation

Abstract Using a three‐dimensional (3‐D) global‐scale hybrid code, the Magnetospheric Multiscale (MMS) reconnection event around 02:13 UT on 18 November 2015, highlighted in the Geospace Environment Modeling (GEM) Dayside Kinetic Challenge, is simulated, in which the interplanetary magnetic field (IMF) points southward and the geomagnetic field has a −27° dipole tilt angle. Strong southward plasma jets are found near the magnetopause as a result of the dayside reconnection. Our results indicate that the subsolar magnetopause reconnection X line shifts from the subsolar point toward the Northern Hemisphere due to the effect of the tilted geomagnetic dipole angle, consistent with the MMS observation. Subsequently, the reconnection X lines or sites and reconnection flux ropes above the equator propagate northward along the magnetopause. The formation and global distribution of the X lines and the structure of the magnetopause reconnection are investigated in detail with the simulation. Mirror mode waves are also found in the middle of the magnetosheath downstream of the quasi‐perpendicular shock where the plasma properties are consistent with the mirror instability condition. As a special outcome of the GEM challenge event, the spatial and temporal variations in reconnection, the electromagnetic power spectra, and the associated D‐shaped ion velocity distributions in the simulated reconnection event are compared with the MMS observation.

Guo, Zhifang↗

DOE OSTI2024

Self-consistent interaction of linear gravitational and electromagnetic waves in non-magnetized plasma

Here, this paper explores the hybridization of linear metric perturbations with linear electromagnetic (EM) perturbations in non-magnetized plasma for a general background metric. The local wave properties are derived from first principles for inhomogeneous plasma, without assuming any symmetries of the background metric. First, we derive the effective (“oscillation-center”) Hamiltonian that governs the average dynamics of plasma particles in a prescribed quasimonochromatic wave that involves metric perturbations and EM fields simultaneously. Then, using this Hamiltonian, we derive the backreaction of plasma particles on the wave itself and obtain gauge-invariant equations that describe the resulting self-consistent gravito-electromagnetic (GEM) waves in a plasma. The transverse tensor modes of gravitational waves are found to have no interaction with the plasma and the EM modes in the geometrical-optics limit. However, for $longitudinal$ GEM modes with large values of the refraction index, the interplay between gravitational and EM interactions in plasma can have a strong effect. In particular, the dispersion relation of the Jeans mode is significantly affected by electrostatic interactions. As a spin-off, our calculation also provides an alternative resolution of the so-called Jeans swindle.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Structural features of 11 synthetic bacteriochlorins — comparisons with chlorins and porphyrins

As part of a program to develop the fundamental science of synthetic bacteriochlorins — analogues of Nature’s light-harvesting pigments in anoxygenic photosynthesis — 11 synthetic free base bacteriochlorins have been examined by single-crystal X-ray diffraction analysis. In each bacteriochlorin, each pyrroline ring contains a gem-dimethyl group to block adventitious (aerobic) dehydrogenation. The structural features of the bacteriochlorins (tetrahydroporphyrins) are compared with the less saturated counterparts, chlorins (dihydroporphyrins) and porphyrins. Only slight structural perturbation accrues due to the presence of the gem-dimethyl groups. Furthermore, the results presented herein may aid in understanding metal chelation processes and underpin the development of functional solid-state molecular assemblies.

X-ray diffraction↗

DOE OSTI2022

General Entity Model

General Entity Model (GEM) is an extensible, upper-level ontology. An ontology is simply a collection of concepts and their relationships and properties and can be used as a schema or data model to describe some domain. As an upper-level ontology, GEM is intended to be used as a foundation for building domain-specific ontologies (such as energy, manufacturing, etc).

Browning, JerenM↗