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NASA NTRS1976

HAL/S-FC and HAL/S-360 compiler system program description

The compiler is a large multi-phase design and can be broken into four phases: Phase 1 inputs the source language and does a syntactic and semantic analysis generating the source listing, a file of instructions in an internal format (HALMAT) and a collection of tables to be used in subsequent phases. Phase 1.5 massages the code produced by Phase 1, performing machine independent optimization. Phase 2 inputs the HALMAT produced by Phase 1 and outputs machine language object modules in a form suitable for the OS-360 or FCOS linkage editor. Phase 3 produces the SDF tables. The four phases described are written in XPL, a language specifically designed for compiler implementation. In addition to the compiler, there is a large library containing all the routines that can be explicitly called by the source language programmer plus a large collection of routines for implementing various facilities of the language.

Source record↗
DOE OSTI2020

Materials Data on Ba3NaOs2O9 by Materials Project

NaBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Na–O bond lengths are 2.29 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.96–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (2.96 Å) and six longer (2.99 Å) Ba–O bond lengths. Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.89 Å) and three longer (2.07 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Os+5.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LiOs2O9 by Materials Project

LiBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Li–O bond lengths are 2.19 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.93 Å) and nine longer (2.95 Å) Ba–O bond lengths. Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.90 Å) and three longer (2.07 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Os+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbOsN2 by Materials Project

RbOsN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.21–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.44 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Os–N bond length. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Os5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbOsN2 by Materials Project

RbOsN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.18–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.08–3.45 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) Os–N bond length. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.85–1.91 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Os5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H26Os2N12Cl4O9 by Materials Project

(OsH12(N3O2)2)2H2O(Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, four water molecules, and eight OsH12(N3O2)2 clusters. In each OsH12(N3O2)2 cluster, Os8+ is bonded in an octahedral geometry to five N+1.67- and one O2- atom. There are a spread of Os–N bond distances ranging from 1.74–2.16 Å. The Os–O bond length is 2.05 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. In the third N+1.67- site, N+1.67- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Os8+ and one N+1.67- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An evaluation of prognostic factors, oncologic outcomes, and management for primary and recurrent squamous cell carcinoma of the vulva

Objective: To evaluate prognostic factors, outcomes, and management patterns of patients treated for squamous cell carcinoma of the vulva. Methods: One hundred sixty-four women were retrospectively identified with primary squamous cell carcinoma of the vulva treated at our institution between 1/1996–12/2018. Descriptive statistics were performed on patient, tumor, and treatment characteristics. The χ 2 tests and t-tests were used to compare categorical variables and continuous variables, respectively. Recurrence free survival (RFS), overall survival (OS), and disease-specific survival (DSS) were analyzed with Kaplan-Meier estimates, the log-rank test, and Cox proportional hazards. Results: Median follow-up was 52.5 months. Five-year RFS was 67.9%, 60.0%, 42.1%, and 20.0% for stage I–IV, respectively. Five-year DSS was 86.2%, 81.6%, 65.0%, and 42.9% for stage I–IV, respectively. On multivariate analysis, positive margins predicted overall RFS (hazard ratio [HR]=3.55; 95% confidence interval [CI]=1.18–10.73; p=0.025), while presence of lichen sclerosus on pathology (HR=2.78; 95% CI=1.30–5.91; p=0.008) predicted local RFS. OS was predicted by nodal involvement (HR=2.51; 95% CI=1.02–6.13; p=0.043) and positive margins (HR=5.19; 95% CI=2.03–13.26; p=0.001). Adjuvant radiotherapy significantly improved RFS (p=0.016) and DSS (p=0.012) in node-positive patients. Median survival after treatment of local, groin, and pelvic/distant recurrence was 52, 8, and 5 months, respectively. Conclusion: For primary treatment, more conservative surgical approaches can be considered with escalation of treatment in patients with concurrent precursor lesions, positive margins, and/or nodal involvement. Further studies are warranted to improve risk stratification in order to optimize treatment paradigms for vulvar cancer patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Hg2Os2O7 by Materials Project

Hg2Os2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Os–O bond lengths are 1.95 Å. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent OsO6 octahedra. There are two shorter (2.25 Å) and six longer (2.67 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os5+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoOsO6 by Materials Project

Sr2CoOsO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Os–O bond lengths are 1.94 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.03 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Os6+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSr4CoOs octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Os6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Distinct Clinical Impact and Biological Function of Angiopoietin and Angiopoietin-like Proteins in Human Breast Cancer

Secreted angiopoietin/angiopoietin-like (ANGPT/ANGPTL) proteins are involved in many biological processes. However, the role of these proteins in human breast cancers (BCs) remains largely unclear. Here, we conducted integrated omics analyses to evaluate the clinical impact of ANGPT/ANGPTL proteins and to elucidate their biological functions. In BCs, we identified rare mutations in ANGPT/ANGPTL genes, frequent gains of ANGPT1, ANGPT4, and ANGPTL1, and frequent losses of ANGPT2, ANGPTL5, and ANGPTL7, but observed that ANGPTL1, 2, and 4 were robustly downregulated in multiple datasets. The expression levels of ANGPTL1, 5, and 8 were positively correlated with overall survival (OS), while the expression levels of ANGPTL4 were negatively correlated with OS. Additionally, the expression levels of ANGPTL1 and 7 were positively correlated with distant metastasis-free survival (DMFS), while the expression levels of ANGPT2 and ANGPTL4 were negatively correlated with DMFS. The prognostic impacts of ANGPT/ANGPTL genes depended on the molecular subtypes and on clinical factors. We discovered that various ANGPT/ANGPTL genes were co-expressed with various genes involved in different pathways. Finally, with the exception of ANGPTL3, the remaining genes showed significant correlations with cancer-associated fibroblasts, endothelial cells, and microenvironment score, whereas only ANGPTL6 was significantly correlated with immune score. Our findings provide strong evidence for the distinct clinical impact and biological function of ANGPT/ANGPTL proteins, but the question of whether some of them could be potential therapeutic targets still needs further investigation in BCs.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1997

Cooperative Data Sharing: Simple Support for Clusters of SMP Nodes

Libraries like PVM and MPI send typed messages to allow for heterogeneous cluster computing. Lower-level libraries, such as GAM, provide more efficient access to communication by removing the need to copy messages between the interface and user space in some cases. still lower-level interfaces, such as UNET, get right down to the hardware level to provide maximum performance. However, these are all still interfaces for passing messages from one process to another, and have limited utility in a shared-memory environment, due primarily to the fact that message passing is just another term for copying. This drawback is made more pertinent by today's hybrid architectures (e.g. clusters of SMPs), where it is difficult to know beforehand whether two communicating processes will share memory. As a result, even portable language tools (like HPF compilers) must either map all interprocess communication, into message passing with the accompanying performance degradation in shared memory environments, or they must check each communication at run-time and implement the shared-memory case separately for efficiency. Cooperative Data Sharing (CDS) is a single user-level API which abstracts all communication between processes into the sharing and access coordination of memory regions, in a model which might be described as "distributed shared messages" or "large-grain distributed shared memory". As a result, the user programs to a simple latency-tolerant abstract communication specification which can be mapped efficiently to either a shared-memory or message-passing based run-time system, depending upon the available architecture. Unlike some distributed shared memory interfaces, the user still has complete control over the assignment of data to processors, the forwarding of data to its next likely destination, and the queuing of data until it is needed, so even the relatively high latency present in clusters can be accomodated. CDS does not require special use of an MMU, which can add overhead to some DSM systems, and does not require an SPMD programming model. unlike some message-passing interfaces, CDS allows the user to implement efficient demand-driven applications where processes must "fight" over data, and does not perform copying if processes share memory and do not attempt concurrent writes. CDS also supports heterogeneous computing, dynamic process creation, handlers, and a very simple thread-arbitration mechanism. Additional support for array subsections is currently being considered. The CDS1 API, which forms the kernel of CDS, is built primarily upon only 2 communication primitives, one process initiation primitive, and some data translation (and marshalling) routines, memory allocation routines, and priority control routines. The entire current collection of 28 routines provides enough functionality to implement most (or all) of MPI 1 and 2, which has a much larger interface consisting of hundreds of routines. still, the API is small enough to consider integrating into standard os interfaces for handling inter-process communication in a network-independent way. This approach would also help to solve many of the problems plaguing other higher-level standards such as MPI and PVM which must, in some cases, "play OS" to adequately address progress and process control issues. The CDS2 API, a higher level of interface roughly equivalent in functionality to MPI and to be built entirely upon CDS1, is still being designed. It is intended to add support for the equivalent of communicators, reduction and other collective operations, process topologies, additional support for process creation, and some automatic memory management. CDS2 will not exactly match MPI, because the copy-free semantics of communication from CDS1 will be supported. CDS2 application programs will be free to carefully also use CDS1. CDS1 has been implemented on networks of workstations running unmodified Unix-based operating systems, using UDP/IP and vendor-supplied high- performance locks. Although its inter-node performance is currently unimpressive due to rudimentary implementation technique, it even now outperforms highly-optimized MPI implementation on intra-node communication due to its support for non-copy communication. The similarity of the CDS1 architecture to that of other projects such as UNET and TRAP suggests that the inter-node performance can be increased significantly to surpass MPI or PVM, and it may be possible to migrate some of its functionality to communication controllers.

DiNucci, David C.↗
DOE OSTI2020

Reaching 1.5 and 2.0 °C global surface temperature targets using stratospheric aerosol geoengineering

A new set of stratospheric aerosol geoengineering (SAG) model experiments has been performed with Community Earth System Model version 2 (CESM2) with the Whole Atmosphere Community Climate Model (WACCM6) that are based on the Coupled Model Intercomparison Project phase 6 (CMIP6) overshoot scenario (SSP5-34-OS) as a baseline scenario to limit global warming to 1.5 or 2.0 °C above 1850–1900 conditions. The overshoot scenario allows us to applying a peak-shaving scenario that reduces the needed duration and amount of SAG application compared to a high forcing scenario. In addition, a feedback algorithm identifies the needed amount of sulfur dioxide injections in the stratosphere at four pre-defined latitudes, 30 °N, 15 °N, 15 °S, and 30 °S, to reach three surface temperature targets: global mean temperature, and interhemispheric and pole-to-Equator temperature gradients. These targets further help to reduce side effects, including overcooling in the tropics, warming of high latitudes, and large shifts in precipitation patterns. These experiments are therefore relevant for investigating the impacts on society and ecosystems. Comparisons to SAG simulations based on a high emission pathway baseline scenario (SSP5-85) are also performed to investigate the dependency of impacts using different injection amounts to offset surface warming by SAG. We find that changes from present-day conditions around 2020 in some variables depend strongly on the defined temperature target (1.5 °C vs. 2.0 °C). These include surface air temperature and related impacts, the Atlantic Meridional Overturning Circulation, which impacts ocean net primary productivity, and changes in ice sheet surface mass balance, which impacts sea level rise. Others, including global precipitation changes and the recovery of the Antarctic ozone hole, depend strongly on the amount of SAG application. Furthermore, land net primary productivity as well as ocean acidification depend mostly on the global atmospheric CO 2 concentration and therefore the baseline scenario. Multi-model comparisons of experiments that include strong mitigation and carbon dioxide removal with some SAG application are proposed to assess the robustness of impacts on societies and ecosystems.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on Eu2B5Os3 by Materials Project

Eu2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 2-coordinate geometry to two equivalent Os1- and four B+0.60- atoms. There are one shorter (3.18 Å) and one longer (3.36 Å) Eu–Os bond lengths. There are a spread of Eu–B bond distances ranging from 2.72–3.03 Å. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.98–2.26 Å. In the second Os1- site, Os1- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Eu3+ and two equivalent Os1- atoms to form edge-sharing BEu4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to four Os1- and one B+0.60- atom. The B–B bond length is 1.74 Å. In the third B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Eu3+, three Os1-, and two B+0.60- atoms. The B–B bond length is 1.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Os2I17 by Materials Project

Cs2La10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.25–4.61 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the second La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Os bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.28–3.52 Å. In the third La site, La is bonded to two equivalent Os and four I atoms to form a mixture of distorted corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and one longer (3.02 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Os bond length is 2.74 Å. There are a spread of La–I bond distances ranging from 3.26–3.52 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3OsO7 by Materials Project

Gd3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.69 Å) Gd–O bond lengths. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 Å) and four longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Os5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Os5+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation

Density functional theory and molecular dynamics simulations were used to assess the ability of tetraphenylporphyrin (TPP)M complexes (where M = Cr, Mn, Fe, Co, Ni, Mo, Ru, W, and Os) to coordinate and weaken the N-H bonds of ammonia, as well as their reactivity towards N-N bond formation for N 2 generation. Compared to other metalloporphyrins, bis-ammonia complexes (TPP)Mo(NH 3 ) 2 and (TPP)W(NH 3 ) 2 exhibit low and level N-H BDFEs due to a stabilized (TPP)M(NH 3 )(NH) intermediate by multiple metal-ligand bonding. These results resemble those previously obtained for polypyridyl metal complexes, suggesting that broad trends in reactivity towards N-H bond cleavage are more metal-dependent rather than ligand-dependent for a metal in a nitrogen pseudo-octahedral environment. We investigated N-N bond formation via NH 3 nucleophilic attack on M-NH and M-N intermediates, compared to bimolecular coupling of M-NH x intermediates. We evaluated the reactivity of (TPP)Fe(NH 3 ) 2 towards N-N bond formation via a hydrazine pathway, and found amide-amide coupling to form a bridged hydrazido complex to be the most favorable pathway for N-N bond formation. Further investigation of possible N-N bond formation pathways by reaction with NH 3 led us to identify a possible Fe III -•NH species with significant aminyl character that bypasses the nucleophilic attack of NH 3 and that promotes homolytic N-H bond cleavage of ammonia. This reaction forms a Fe-NH 2 moiety and a transient •NH 2 radical that subsequently forms an N-N bond with the Fe-NH 2 moiety to form a (TPP)Fe(NH 3 )(N 2 H 4 ) species. Furthermore, these results indicate the need to evaluate the radical character of imido species and their reactivity towards N-H bond cleavage of ammonia.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Bluetooth Heart Rate Monitors For Spaceflight

Heart rate monitoring is required for crewmembers during exercise aboard the International Space Station (ISS) and will be for future exploration missions. The cardiovascular system must be sufficiently stressed throughout a mission to maintain the ability to perform nominal and contingency/emergency tasks. High quality heart rate data are required to accurately determine the intensity of exercise performed by the crewmembers and show maintenance of VO2max. The quality of the data collected on ISS is subject to multiple limitations and is insufficient to meet current requirements. PURPOSE: To evaluate the performance of commercially available Bluetooth heart rate monitors (BT_HRM) and their ability to provide high quality heart rate data to monitor crew health aboard the ISS and during future exploration missions. METHODS: Nineteen subjects completed 30 data collection sessions of various intensities on the treadmill and/or cycle. Subjects wore several BT_HRM technologies for each testing session. One electrode-based chest strap (CS) was worn, while one or more optical sensors (OS) were worn. Subjects were instrumented with a 12-lead ECG to compare the heart rate data from the Bluetooth sensors. Each BT_HRM data set was time matched to the ECG data and a +/-5bpm threshold was applied to the difference between the 2 data sets. Percent error was calculated based on the number of data points outside the threshold and the total number of data points. RESULTS: The electrode-based chest straps performed better than the optical sensors. The best performing CS was CS1 (1.6% error), followed by CS4 (3.3% error), CS3 (6.4% error), and CS2 (9.2% error). The OS resulted in 10.4% error for OS1 and 14.9% error for OS2. CONCLUSIONS: The highest quality data came from CS1, but unfortunately it has been discontinued by the manufacturer. The optical sensors have not been ruled out for use, but more investigation is needed to determine how to obtain the best quality data. CS2 will be used in an ISS Bluetooth validation study, because it simultaneously transmits magnetic pulse that is integrated with existing exercise hardware on ISS. The simultaneous data streams allow for beat-to-beat comparison between the current ISS standard and CS2. Upon Bluetooth validation aboard ISS, the research team will down select a new BT_HRM for operational use.

Buxton, R. E.↗