Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Core Characterization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,081 records · Page 60

Small‐Molecule Mixed Ionic‐Electronic Conductors for Efficient N‐Type Electrochemical Transistors: Structure‐Function Correlations

Abstract The fundamental challenge in electron‐transporting organic mixed ionic‐electronic conductors (OMIECs) is simultaneous optimization of electron and ion transport. Beginning from Y6‐type/U‐shaped non‐fullerene solar cell acceptors, we systematically synthesize and characterize molecular structures that address the aforementioned challenge, progressively introducing increasing numbers of oligoethyleneglycol (OEG; g) sidechains from 1 g to 3 g, affording OMIECs 1gY, 2gY, and 3gY, respectively. The crystal structure of 1gY preserves key structural features of the Y n series: a U‐shaped/planar core, close π–π molecular stacking, and interlocked acceptor groups. Versus inactive Y6 and Y11, all of the new glycolated compounds exhibit mixed ion‐electron transport in both conventional organic electrochemical transistor (cOECT) and vertical OECT (vOECT) architectures. Notably, 3gY with the highest OEG density achieves a high transconductance of 16.5 mS, an on/off current ratio of ~10 6 , and a turn‐on/off response time of 94.7/5.7 ms in vOECTs. Systematic optoelectronic, electrochemical, architectural, and crystallographic analysis explains the superior 3gY‐based OECT performance in terms of denser n gY OEG content, increased crystallite dimensions with decreased long‐range crystalline order, and enhanced film hydrophilicity which facilitates ion transport and efficient redox processes. Finally, we demonstrate an efficient small‐molecule‐based complementary inverter using 3gY vOECTs, showcasing the bioelectronic applicability of these new small‐molecule OMIECs.

Cho, Yongjoon↗

Small‐Molecule Mixed Ionic‐Electronic Conductors for Efficient N‐Type Electrochemical Transistors: Structure‐Function Correlations

Abstract The fundamental challenge in electron‐transporting organic mixed ionic‐electronic conductors (OMIECs) is simultaneous optimization of electron and ion transport. Beginning from Y6‐type/U‐shaped non‐fullerene solar cell acceptors, we systematically synthesize and characterize molecular structures that address the aforementioned challenge, progressively introducing increasing numbers of oligoethyleneglycol (OEG; g) sidechains from 1 g to 3 g, affording OMIECs 1gY, 2gY, and 3gY, respectively. The crystal structure of 1gY preserves key structural features of the Y n series: a U‐shaped/planar core, close π–π molecular stacking, and interlocked acceptor groups. Versus inactive Y6 and Y11, all of the new glycolated compounds exhibit mixed ion‐electron transport in both conventional organic electrochemical transistor (cOECT) and vertical OECT (vOECT) architectures. Notably, 3gY with the highest OEG density achieves a high transconductance of 16.5 mS, an on/off current ratio of ~10 6 , and a turn‐on/off response time of 94.7/5.7 ms in vOECTs. Systematic optoelectronic, electrochemical, architectural, and crystallographic analysis explains the superior 3gY‐based OECT performance in terms of denser n gY OEG content, increased crystallite dimensions with decreased long‐range crystalline order, and enhanced film hydrophilicity which facilitates ion transport and efficient redox processes. Finally, we demonstrate an efficient small‐molecule‐based complementary inverter using 3gY vOECTs, showcasing the bioelectronic applicability of these new small‐molecule OMIECs.

Cho, Yongjoon↗

Characterization and Optimization of the Fitting of Quantum Correlation Functions

This case study presents a characterization and optimization of an application code for extracting parton distribution functions from high energy electron-proton scattering data. Profiling this application code reveals that the phase-space density computation accounts for 93% of the overall execution time for a single iteration on a single core. When executing multiple iterations in parallel on a multicore system, the application spends 78% of its overall execution time idling due to load imbalance. We address these issues by first transforming the application code from Python to C++ and then tackling the application load imbalance via a hybrid scheduling strategy that combines dynamic and static scheduling. These techniques result in a 62% reduction in CPU idle time and a 2.46x speedup in overall execution time per node. In addition, the typically enabled power-management mechanisms in supercomputers (e.g., AMD Turbo Core, Intel Turbo Boost, and RAPL) can significantly impact intra-node scalability when more than 50% of the CPU cores are used. This finding underscores the importance of understanding system interactions with power management, as they can adversely impact application performance, and highlights the necessity of intra-node scaling tests to identify performance degradation that inter-node scaling tests might otherwise overlook.

Chuang, Pi-Yueh [Virginia Tech,Dept. of Computer S↗

LIvermore SEM image Tools

Scanning Electron Microscopy (SEM) images provide a variety of structural and morphological information for the characterization of the nanomaterials. This code offers automatic recognition and quantitative analysis of SEM images in a high-throughput manner using computer vision and machine learning techniques. The main function of this application is to extract particle size and morphology information of overlapping nanoparticles and core-shell nanostructures in a user friendly interface. The code is written in C++ with QT environment, and has been tested on MacOSX.

KIM, HYOJIN↗

Analysis of SCALE Criticality and Sensitivity Calculations for Reflected HEU Cylinders

The SCALE code package offers multiple nuclear data libraries and sensitivity and uncertainty (S/U) methods supporting and derived from Monte Carlo (MC) transport. The CSAS and TSUNAMI-3D sequences use KENO MC, utilizing either continuous-energy (CE) cross sections or multigroup (MG) cross section libraries. TSUNAMI-3D has two CE calculational methods: the iterated fission probability (IFP) method, and the Contribution-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) method. Previous work has shown poor agreement between CLUTCH and confirmatory direct perturbation calculations in specific applications (e.g., fissionable and polyethylene reflectors). The HEU-MET-FAST-084 (HMF-084) International Criticality Safety Benchmark Evaluation Project evaluation consists of 27 cylindrical highly enriched uranium metal cores with 14 unique reflector materials of 0.5 and 1 in. thicknesses. Included in this list of reflector materials are natural uranium and polyethylene. This work utilized SCALE 6.2.4 models of the HMF-084 evaluation, with additional non-physical configurations to test both the MG bias and CLUTCH functionality across a variety of reflector material thicknesses. The evaluation’s use of concentric cylinders allowed for examination of several MG self-shielding methods: infinite homogenous, cylindrical, and spherical. The results indicate that the use of polyethylene reflectors with CLUTCH is not fundamentally impossible but sensitive to geometry. The poor performance of CLUTCH with fissionable reflectors was reaffirmed. The 2 in. and greater polyethylene-reflected calculations demonstrate the necessity of using the 302-group library for fast systems. The nickel MG bias was substantial, as discussed in a companion paper, as were cobalt and iron.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Baylor University Campus-Wide Deep Dive

In January 2020, staff members from the Engagement and Performance Operations Center (EPOC) and the Lonestar Education And Research Network (LEARN) met with researchers and staff at Baylor University for the purpose of a Campus-Wide Deep Dive into research drivers. The goal of this meeting was to help characterize the requirements for five campus research use cases and to enable cyberinfrastructure support staff to better understand the needs of the researchers they support. Profiled scientific use cases included: - Experimental High Energy Physics (HEP) - Proton Computed Tomography (pCT) - Nutrition and Relation to Digestive Microbiome - Baylor University Core Research Facilities - Molecular Quantum-dot Cellular Automata (QCA), and Material Science of Quantum Computing - Modeling and Simulation of Low-Dimensional and Nano-Structured Materials - Computational Fluid Dynamics Material for this event included the written documentation from each of the research areas at Baylor University, documentation about the current state of technology support, and a write-up of the discussion that took place in person. The Case Studies highlighted the ongoing challenges that Baylor University has in supporting a cross-section of established and emerging research use cases. Each Case Study mentioned unique challenges which were summarized into common needs. These included: - Tradeoffs for network/software security, and usability of the resulting infrastructure. Better communication to set expectations and understand realities is required. - Computation use on campus is widespread and healthy. While no major problems were uncovered, upgrades to maintain current usage patterns and encourage growth will be required. - Storage is a critical need for enterprise use cases and research. In particular, a campus wide ‘storage architecture’ to support research use cases (e.g. instruments, data sharing) is required in the 2-5 year time window. - Instrumentation on campus is healthy and expanding. Technology must scale with this in the form of computation and storage. - Working with LEARN to upgrade network capacity (in multiples of 10G, or upgrades to 100G) will be required in the 1-3 year time frame. - Network monitoring and visibility will help to establish external science use cases. - Data sharing via portal systems is not currently a critical need, but growing in scope. EPOC can assist Baylor with options.

99 GENERAL AND MISCELLANEOUS↗

A Hybrid Climate Modeling System Using AI-assisted Process Emulators

This white paper addresses Focus Area II. We advocate developing a hybrid modeling system to improve the understanding of decadal- and longer-scale predictability of high impact water cycle components. This hybrid model combines a partial differential equation (PDE)-based dynamic core with AI/ML based emulators to represent many of the computationally expensive processes in Earth’s climate models. The hybrid modeling system has the potential to exploit emerging graphics processing unit (GPU)-accelerated architectures and allows for the generation of large ensemble (~1000’s) simulations to better characterize the model uncertainty and understand predictability.

58 GEOSCIENCES↗

[Ribosomal RNA Evolution]

It is generally believed that an RNA World existed at an early stage in the history of life. During this early period, RNA molecules are seen to be potentially involved in both catalysis and the storage of genetic information. Translation presents several interrelated themes of inquiry for exobiology. First, it is essential, for understanding the very origin of life, how peptides and eventually proteins might have come to be made on the early Earth in a template directed manner. Second, it is necessary to understand how a machinery of similar complexity to that found in the ribosomes of modern organisms came to exist by the time of the last common ancestor (as detected by 16S rRNA sequence studies). Third, the ribosomal RNAs themselves likely had a very early origin and studies of their history may be very informative about the nature of the RNA World. Moreover, studies of these RNAs will contribute to a better understanding of the potential roles of RNA in early evolution.During the past year we have ave conducted a comparative study of four completely sequenced bacterial genoames. We have focused initially on conservation of gene order. The second component of the project continues to build on the model system for studying the validity of variant 5S rRNA sequences in the vicinity of the modern Vibrio proteolyticus 5S rRNA that we established earlier. This system has made it possible to conduct a detailed and extensive analysis of a local portion of the sequence space. These core methods have been used to construct numerous mutants during the last several years. Although it has been a secondary focus, this work has continued over the last year such that we now have in excess of 125 V. proteolyticus derived constructs which have been made and characterized. We have also continued high resolution NMR work on RNA oligomers originally initiated by G. Kenneth Smith who was funded by a NASA Graduate Student Researcher's Fellowship Award until May of 1996. Mr. Smith developed synthesis & purification protocols in order to obtain large quantities of RNA oligomers for NMR studies. He succeeded in obtaining preliminary one dimensional spectra for an analog of the helix II/loop B/helix III domain of 5S rRNAs well as a 29mer which includes helix III and the highly characteristic 13 nucleotide loop C. Significant progress in laying the required groundwork for this work has been accomplished during the past year. A plasmid, pLeuS-1, carrying the E. coli leucine tRNA synthetase gene (LeuRS) has been obtained and used to overexpressed the leucine synthetase. A T7 runoff transcription has been established in our laboratory and successfully used to make both minihelix RNAs and tRNAs. In addition, encapsulation studies have been conducted and we have successfully encapsulated tRNA in lipid vesicles. Initial efforts to obtain peptide bond synthesis will be underway over the next several moths.

Source record↗

Dawn's Exploration of Vesta

The Dawn spacecraft will reach Vesta in mid-2011 and begin a comprehensive geological and geophysical characterization to investigate the geologic history, interior structure, and evolution of this minor planet in the Main Asteroid Belts [1]. Analysis of the suite of basaltic achondrite howardite-eucrite-diogenite (HED) meteorites, linked spectrally to Vesta, indicate that Vesta undwent igneous differentiation and has a metallic core. As such, Vesta represents a diminutive end-member of the differentiated terrestrial planets.

protoplanet↗

Patchy snapshots of nuclear chain reactions

Stochastic fluctuations of the neutron population within a nuclear reactor are typically prevented by operating the core at a sufficiently high power. This regime, where the evolution of the neutron density is essentially deterministic, is key for automatic protection and safety systems to safely detect unwanted power excursions during an accident, and to rapidly initiate a reactor trip procedure in case it is needed. Recent works, supported by numerical simulations, have however reported that, for large reactors, the branching nature of the fission reactions might induce strongly non-Poissonian patterns in the neutron spatial distribution, and that stochastic fluctuations might still persist at reactor powers close to operating conditions (startup phase). An international program conducted by LANL, IRSN and CEA was therefore setup to experimentally detect and characterize such fluctuations and correlations. An experiment took place in 2017 at the Reactor Critical Facility (RCF) of the Rensselaer Polytechnic Institute (USA). In this paper we will report the main findings of this experimental program, supported by stochastic models and by the development of a dedicated high-fidelity Monte Carlo simulation code. We will in particular describe and explain the strong patchiness in neutron power distributions measured at the RCF, as well as a peculiar ‘blinking’ behavior of the core, and discuss the consequences of these findings on nuclear safety.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Superionic iron oxide–hydroxide in Earth’s deep mantle

Water ice becomes a superionic phase under the high pressure and temperature conditions of deep planetary interiors of ice planets such as Neptune and Uranus, which affects interior structures and generates magnetic fields. The solid Earth, however, contains only hydrous minerals with a negligible amount of ice. Here we combine high pressure and temperature electrical conductivity experiments, Raman spectroscopy and first-principles simulations to investigate the state of hydrogen in the pyrite-type FeO 2 H x (x ≤ 1), which is a potential H-bearing phase near the core–mantle boundary. We find that when the pressure increases beyond 73 GPa at room temperature, symmetric hydroxyl bonds are softened and the H + (or proton) becomes diffusive within the vicinity of its crystallographic site. Increasing temperature under pressure, the diffusivity of hydrogen is extended beyond the individual unit cell to cover the entire solid, and the electrical conductivity soars, indicating a transition to the superionic state, which is characterized by freely moving protons and a solid FeO 2 lattice. Furthermore, the highly diffusive hydrogen provides fresh transport mechanisms for charge and mass, which dictate the geophysical behaviours of electrical conductivity and magnetism, as well as geochemical processes of redox, hydrogen circulation and hydrogen isotopic mixing in Earth’s deep mantle.

58 GEOSCIENCES↗

Using X-Ray Computed Tomography to Catalog Rock Fragments in Apollo Drive Tube 73002

Overview: The Apollo missions collected 382 kg of rock, regolith, and core samples from six locations on the nearside of the Moon. Approximately 84% by mass of the Apollo collection remains in pristine condition within the curation facility at Johnson Space Center (i.e., never allocated, continuously stored in dry-N2 purged cabinets, exposure history restricted to Teflon, stainless steel, and Al-metal). Although most Apollo samples have been well characterized, there are several types of samples that have remained wholly or largely unstudied since their return, and/or that have been cu-rated under special conditions, e.g., frozen samples, samples stored in He-purged environment, and previously unopened drive tubes. NASA solicited proposals for the Apollo Next Generation Sample Analysis Pro-gram (ANGSA), and 9 teams were selected to study a subset of the unopened and frozen samples [1]. The first sample opened as part of the ANGSA pro-gram was drive tube 73002. This was originally a ~30 cm long, 4 cm diameter drive tube collected on a land-slide deposit near Lara Crater at the Apollo 17 landing site. It was part of a ~60 cm long double drive tube collected, and the bottom half of the tube (73001) was sealed under vacuum on the Moon [2]. Prior to opening sample 73002, the sample was imaged with a high resolution X-ray Computed Tomography (XCT) scan of the entire tube [3], which provided invaluable information during the dissection process [4]. In addition to the pre-dissection XCT scans, individual >4 mm particles were separated from the 73002 regolith during processing and scanned at high resolution by XCT. Here we pre-sent the initial lithologic classification of 134 individual >4 mm rock fragments separated from the 73002 core during the dissection process. Methodology: Drive tube 73002 was manually dissected in 0.5 cm depth intervals in three passes (Fig. 1) [4,5]. Each interval from pass 1 and 2 was sieved to <1 mm and >1 mm size fractions, and >1 mm particles were further manually subdivided into 1-2, 2-4, 4-10, and >10 mm size fractions. Pass 3 was not sieved, but >10 mm clasts were separated manually. Each 4-10 mm and >10 mm fragment was individually weighed, triply bagged in Teflon, and scanned by XCT. There are 60 rock fragments in Pass 1, 64 rock fragments in Pass 2 (from the 4-10 mm and >10 mm size fractions), and 8 rock fragments from Pass 3 (>10 mm size fraction). Each individually bagged rock fragment was scanned using the 180 kV nano-focus transmission source on the Nikon XTH 320 XCT system at NASA Johnson Space Center [6]. Scanning conditions varied considerably for individual particles, in large part be-cause of the large variation in size (0.008-19.623 g). All scans fell within the following range of scan conditions: 2.8-20.6 um voxel size; 90-155 kV voltage; 18-39 uA current; 1891-3141 projections; and 902-2000 slices. Results and Discussion: The 132 rock fragments from sample 73002 fall into the following general cat-gories: agglutinates (n = 6); basalts (13); impact melts (5); impact melt breccias (IMB; 42); regolith breccias (62); and soil breccias (4); see Figure 2 for representative examples of each lithology. Within most of these broad lithologic groups are recognizable subgroups. For example, a significant portion of regolith breccia fragments contain some agglutinate-like glass (n = 9) or are dilithologic (7) because they contain a single large clast (~50% or more by volume). Subgroups can be based on similarities to previously identified lunar lithologies, such as high-Ti basalts (9) and VLT basalts (4; Fig. 3), or based on commonly seen features within the fragments, such as poikilitic ilmenite IMB (10), ilmenite-lath IMB (12), or vesicular IMB (11) “groups”. Particles in the same “group” are not necessarily intended to be genetically related, but rather identify particles that are similar and that follow-up studies can classify in more detail [7]. Conclusion: Identification of lithologies based on XCT is a powerful tool, but a more absolute classification will sometimes require additional textural information from thin sections (e.g., glassy-matrix regolith vs. impact-melt vs. granulitic breccia) or quantitative mineral compositions (e.g., basalt vs. monomict breccia).

R A Zeigler↗

Performance Characterization of UV Science Cameras Developed for the Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP)

The NASA Marshall Space Flight Center (MSFC) has developed a science camera suitable for sub-orbital missions for observations in the UV, EUV and soft X-ray. Six cameras will be built and tested for flight with the Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP), a joint National Astronomical Observatory of Japan (NAOJ) and MSFC sounding rocket mission. The goal of the CLASP mission is to observe the scattering polarization in Lyman-alpha and to detect the Hanle effect in the line core. Due to the nature of Lyman-alpha polarization in the chromosphere, strict measurement sensitivity requirements are imposed on the CLASP polarimeter and spectrograph systems; science requirements for polarization measurements of Q/I and U/I are 0.1% in the line core. CLASP is a dual-beam spectro-polarimeter, which uses a continuously rotating waveplate as a polarization modulator, while the waveplate motor driver outputs trigger pulses to synchronize the exposures. The CCDs are operated in frame-transfer mode; the trigger pulse initiates the frame transfer, effectively ending the ongoing exposure and starting the next. The strict requirement of 0.1% polarization accuracy is met by using frame-transfer cameras to maximize the duty cycle in order to minimize photon noise. Coating the e2v CCD57-10 512x512 detectors with Lumogen-E coating allows for a relatively high (30%) quantum efficiency at the Lyman-$\alpha$ line. The CLASP cameras were designed to operate with ≤10 e- /pixel/second dark current, ≤ 25 e- read noise, a gain of 2.0 and ≤0.1% residual non-linearity. We present the results of the performance characterization study performed on the CLASP prototype camera; dark current, read noise, camera gain and residual non-linearity.

Champey, Patrick↗

Performance Characterization of UV Science Cameras Developed for the Chromospheric Lyman-Alpha Spectro-Polarimeter

The NASA Marshall Space Flight Center (MSFC) has developed a science camera suitable for sub-orbital missions for observations in the UV, EUV and soft X-ray. Six cameras will be built and tested for flight with the Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP), a joint National Astronomical Observatory of Japan (NAOJ) and MSFC sounding rocket mission. The goal of the CLASP mission is to observe the scattering polarization in Lyman-alpha and to detect the Hanle effect in the line core. Due to the nature of Lyman-alpha polarization in the chromosphere, strict measurement sensitivity requirements are imposed on the CLASP polarimeter and spectrograph systems; science requirements for polarization measurements of Q/I and U/I are 0.1 percent in the line core. CLASP is a dual-beam spectro-polarimeter, which uses a continuously rotating waveplate as a polarization modulator, while the waveplate motor driver outputs trigger pulses to synchronize the exposures. The CCDs are operated in frame-transfer mode; the trigger pulse initiates the frame transfer, effectively ending the ongoing exposure and starting the next. The strict requirement of 0.1 percent polarization accuracy is met by using frame-transfer cameras to maximize the duty cycle in order to minimize photon noise. Coating the e2v CCD57-10 512x512 detectors with Lumogen-E coating allows for a relatively high (30 percent) quantum efficiency at the Lyman-alpha line. The CLASP cameras were designed to operate with 10 e-/pixel/second dark current, 25 e- read noise, a gain of 2.0 +/- 0.5 and 1.0 percent residual non-linearity. We present the results of the performance characterization study performed on the CLASP prototype camera; dark current, read noise, camera gain and residual non-linearity.

Champey, P.↗

Correlative X-ray micro-nanotomography with scanning electron microscopy at the Advanced Light Source

Geological samples are inherently multi-scale. Understanding their bulk physical and chemical properties requires characterization down to the nano-scale. A powerful technique to study the three-dimensional microstructure is X-ray tomography, but it lacks information about the chemistry of samples. To develop a methodology for measuring the multi-scale 3D microstructure of geological samples, correlative X-ray micro- and nanotomography were performed on two rocks followed by scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS) analysis. The study was performed in five steps: (i) micro X-ray tomography was performed on rock sample cores, (ii) samples for nanotomography were prepared using laser milling, (iii) nanotomography was performed on the milled sub-samples, (iv) samples were mounted and polished for SEM analysis and (v) SEM imaging and compositional mapping was performed on micro and nanotomography samples for complimentary information. Correlative study performed on samples of serpentine and basalt revealed multiscale 3D structures involving both solid mineral phases and pore networks. Significant differences in the volume fraction of pores and mineral phases were also observed dependent on the imaging spatial resolution employed. This highlights the necessity for the application of such a multiscale approach for the characterization of complex aggregates such as rocks. Information acquired from the chemical mapping of different phases was also helpful in segmentation of phases that did not exhibit significant contrast in X-ray imaging. Adoption of the protocol used in this study can be broadly applied to 3D imaging studies being performed at the Advanced Light Source and other user facilities.

58 GEOSCIENCES↗

Investigating the Applications of In-Situ Resource Utilization for Future Crewed Mars Missions

There are significant gaps in knowledge regarding the water ice on Mars and future preparation for human missions. So far, six rovers have traversed Mars’ rocky surface, aiming to understand the planet’s composition and search for signs of life. A rover mission set to explore the high northern latitudes of Mars with the goal of analyzing ice cores could greatly advance scientific knowledge to better understand Mars’s ancient climate and geochemistry. As of now, little has been accomplished in the exploration of colder regions and the extraction of water ice apart from the Phoenix lander and the Viking 2 mission; however, the science potential of the Phoenix and Viking landers was limited due to their inability to explore terrain like rovers. The exploration of the near-polar region Arcadia Planitia and its water ice deposits could reveal signs of past microbial life through preserved biosignatures. Additionally, to prepare for permanent human habitation on Mars, this proposed rover could continue the characterization of Mars’s current land and mineral composition, and search for materials that future humans may need on Mars (such as water for habitation, basalt for construction, and olivine for manufacturing purposes). This would increase understanding of the potential for in-situ resource utilization (ISRU) on Mars. The use of ISRU will reduce the amount of material needed on the initial flight, and similarly will reduce fuel costs. The mission to Arcadia Planitia incorporates the use of various mineral-extracting and imaging instruments (Martian Ice Core Analyzer, ground-penetrating radar, NavCam, Mars Environmental Dynamics Analyzer, SuperCam, etc.) to collect data from water ice and geologic samples. A near-polar rover mission to Mars would illuminate Mars’ past and present, while learning more about martian resources to benefit human explorers in the future.

Annika Sachdeva↗

Organo‐Functionalized Lacunary Double Cubane‐Type Oxometallates: Synthesis, Structure, and Properties of [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (M=Co, Zn)

Abstract Organofunctionalized tetranuclear clusters [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (1, M=Co,2: M=Zn) containing an unprecedented oxometallacyclic {M 2 V 2 Cl 2 N 4 O 8 } (M=Co, Zn) framework have been prepared by solvothermal reactions. The new oxo‐alkoxide compounds were fully characterized by spectroscopic methods, magnetic susceptibility measurement, DFT and ab initio computational methods, and complete single‐crystal X‐ray diffraction structure analysis. The isostructural clusters are formed of edge‐sharing octahedral {VO 5 N} and trigonal bipyramidal {MO 3 NCl} units. Diethanolamine ligates the bimetallic lacunary double cubane core of1and2in an unusual two‐mode fashion, unobserved previously. In the crystalline state, the clusters of1and2are joined by hydrogen bonds to form a three‐dimensional network structure. Magnetic susceptibility data indicate weakly antiferromagnetic interactions between the vanadium centers [J iso (V IV −V IV )=−5.4(1); −3.9(2) cm −1 ], and inequivalent antiferromagnetic interactions between the cobalt and vanadium centers [J iso (V IV −Co II )=−12.6 and −7.5 cm −1 ] contained in1.

Chemistry↗

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗