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NASA NTRSDate not supplied

Venus Global Reference Atmospheric Model (Venus-GRAM) Upgrades

Introduction: The Venus Global Reference Atmospheric Model (Venus-GRAM) is one of the most widely used engineering models of Venus’ atmosphere. The Venus-GRAM upgrades are being developed by NASA Marshall Space Flight Center (MSFC) and NASA Langley Research Center (LaRC). This presentation will provide details regarding the upgrades that have been made to Venus-GRAM and the ongoing objectives, tasks, and milestones related to the GRAM upgrades funded by the NASA Science Mission Directorate (SMD). Venus-GRAM: Venus-GRAM is an engineering-oriented atmospheric model that estimates mean values and statistical variations of the atmospheric properties of Venus. Venus-GRAM provides mean values and variability for any point in the atmosphere as well as seasonal, geographic, and altitude variations. Venus-GRAM outputs include atmospheric density, temperature, pressure, winds, and chemical composition along a user-defined path. It is extensively used by the engineering community because of its ability to create realistic dispersions. GRAMs have been integrated into high fidelity flight dynamic simulations of launch, entry, descent and landing (EDL), aerobraking and aerocapture. GRAMs are currently available for Earth, Mars, Venus, Neptune, Titan, and Uranus. The lower atmosphere model in Venus-GRAM (up to 250 km) is based on the Venus International Reference Atmosphere (VIRA) [1]. The Venus-GRAM thermosphere (250 to 1000 km) is based on a MSFC-developed model [2] which assumes an isothermal temperature profile initialized using VIRA conditions at 250 km [3]. The VIRA version included in Venus-GRAM includes Pioneer Venus Orbiter and Probe data as well as Venera probe data, but it does not include a solid planet model or a high-resolution gravity model [4]. Venus-GRAM Upgrade Status: Code Modernization. Venus-GRAM has been rearchitected from Fortran to a common object-oriented C++ framework called the GRAM Suite. This new architecture creates a common GRAM library of data models and utilities. The first C++ release of the rearchitected Venus-GRAM is a straight conversion from the latest Fortran version. Model Upgrades. The focus of the model upgrade task is to improve the atmosphere models in the existing GRAMs and to establish a foundation for developing GRAMs for additional destinations. The GRAM ephemeris has been upgraded to the NASA Navigation and Ancillary Information Facility (NAIF) SPICE toolkit (version N0066). The calculation of the speed of sound has also been improved in the GRAMs. In FY20, the GRAM project established contracts to improve the model data within Venus-GRAM. Hampton University is developing an empirical global model for Venus. The University of Wisconsin is reanalyzing the Venus Express radio occultation observations and analyzing the Akatsuki thermal imaging data. Upgraded Venus-GRAM Release. GRAM Suite Version 1.3 will be released in September 2021 and will contain the rearchitected Venus-GRAM, including the common GRAM framework and planet–specific code. A User Guide and Programmer’s Manual are released with all GRAMs. Conclusions: GRAMs are frequently used toolsets and vital in assessing effects of atmospheres on interplanetary spacecraft during the program life cycle process. Releases of the GRAM Suite, upgrades of the existing planetary GRAMs, and development of new planetary GRAMs are ongoing. Venus-GRAM atmosphere model upgrades will be included in the next phase of GRAM tasks. References: [1] Kliore, A. J. et al. (1985) ASR, 5, 11, 1-304. [2] Justh, H. L. et al. (2006) AIAA/AAS Astrodynamics Specialist Conference & Exhibit, Abstract AIAA-2006-6394. [3] Guide to Reference and Standard Atmosphere Models, BSR/AIAA G-003-2010. [4] Limaye, S. S. (2012), LPSC VEXAG Townhall Meeting. Acknowledgments: The authors gratefully acknowledge support from the NASA SMD.

atmospheric models↗
DOE OSTI2024

Multinuclear 1 H/ 13 C/ 15 N chemical shift assignment of therapeutic octreotide acetate performed at natural abundance

Abstract Octreotide acetate, the active pharmaceutical ingredient in the long‐acting release (LAR) drug product Sandostatin®, is a cyclic octapeptide that mimics the naturally occurring somatostatin peptide hormone. Modern NMR can be a robust analytical method to identify and quantify octreotide molecules. Previous 1 H chemical shift assignments were mostly performed in organic solvents, and no assignments for heteronuclear 13 C, 15 N, and aromatic 1 H nuclei are available. Here, using state‐of‐the‐art 1D and 2D homo‐ and heteronuclear NMR experiments, octreotide was fully assigned, including water exchangeable amide protons, in aqueous buffer except for 13 CO and 15 NH of F1, 15 NH of C2, and 15 NζHζof K5 that were not observed because of water exchange or conformational exchange. The solution NMR spectra were then directly compared with 1D 1 H/ 13 C/ 15 N solid‐state NMR (SSNMR) spectra showing the potential applicability of 13 C/ 15 N SSNMR for octreotide drug product characterization.

Chemistry↗
NASA NTRS2016

How Will Sea Ice Loss Affect the Greenland Ice Sheet? On the Puzzling Features of Greenland Ice-Core Isotopic Composition

The modern cryosphere, Earth's frozen water regime, is in fast transition. Greenland ice cores show how fast theses changes can be, presenting evidence of up to 15 C warming events over timescales of less than a decade. These events, called Dansgaard/Oeschger (D/O) events, are believed to be associated with rapid changes in Arctic sea ice, although the underlying mechanisms are still unclear. The modern demise of Arctic sea ice may, in turn, instigate abrupt changes on the Greenland Ice Sheet. The Arctic Sea Ice and Greenland Ice Sheet Sensitivity (Ice2Ice Chttps://ice2ice.b.uib.noD) initiative, sponsored by the European Research Council, seeks to quantify these past rapid changes to improve our understanding of what the future may hold for the Arctic. Twenty scientists gathered in Copenhagen as part of this initiative to discuss the most recent observational, technological, and model developments toward quantifying the mechanisms behind past climate changes in Greenland. Much of the discussion focused on the causes behind the changes in stable water isotopes recorded in ice cores. The participants discussed sources of variability for stable water isotopes and framed ways that new studies could improve understanding of modern climate. The participants also discussed how climate models could provide insights into the relative roles of local and nonlocal processes in affecting stable water isotopes within the Greenland Ice Sheet. Presentations of modeling results showed how a change in the source or seasonality of precipitation could occur not only between glacial and modern climates but also between abrupt events. Recent fieldwork campaigns illustrate an important role of stable isotopes in atmospheric vapor and diffusion in the final stable isotope signal in ice. Further, indications from recent fieldwork campaigns illustrate an important role of stable isotopes in atmospheric vapor and diffusion in the final stable isotope signal in ice. This feature complicates the quantitative interpretation of ice core signals but also makes the stable ice isotope signal a more robust regional indicator of climate, speakers noted. Meeting participants agreed that to further our understanding of these relationships, we need more process-focused field and laboratory campaigns.

Greenland↗
NASA NTRS2000

X-38 Vehicle 131R Free Flights 1 and 2

The X-38 program is using a modern flight control system (FCS) architecture originally developed by Honeywell called MACH. During last year's SAE G&C subcommittee meeting, we outlined the design, implementation and testing of MACH in X-38 Vehicles 132, 131R & 201. During this year's SAE meeting, I'll focus upon the first two free flights of V131R, describing what caused the roll-over in FF1 and how we fixed it for FF2. I only have 30 minutes, so it will be a quick summary including VHS video. X-38 is a NASA JSC/DFRC experimental flight test program developing a series of prototypes for an International Space Station (ISS) Crew Return Vehicle (CRV), often described as an ISS "lifeboat." X-38 Vehicle 132 Free Flight 3 was the first flight test of a modern FCS architecture called Multi-Application ControlH (MACH), developed by the Honeywell Technology Center in Minneapolis and Honeywell's Houston Engineering Center. MACH wraps classical Proportional+integral (P+I) outer attitude loops around modern dynamic inversion attitude rate loops. The presentation at last year's SAE Aerospace Meeting No. 85 focused upon the design and testing of the FCS algorithm and Vehicle 132 Free Flight 3. This presentation will summarize flight control and aerodynamics lessons learned during Free Flights 1 and 2 of Vehicle 131R, a subsonic test vehicle laying the groundwork for the orbital/entry test of Vehicle 201 in 2003.

Munday, Steve↗
NASA NTRS2019

Earth Global Reference Atmospheric Model (GRAM) Overview and Comparison to Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2)

Earth-GRAM (Earth-Global Reference Atmospheric Model) Overview: Provides monthly statistics at any point in the atmosphere; Monthly, geographic, altitude variation; Current Version - Earth-GRAM 2016, C++; Output Includes - pressure, density, temperature, horizontal and vertical winds, speed of sound, atmospheric constituents; Used by engineering community to create atmospheric dispersions at a rapid runtime; Not a forecast model. MERRA-2 (Modern-Era Retrospective Analysis for Research and Applications, Version 2) Background: Developed by NASA Goddard Modelling and Assimilation Office; Horizontal Resolution: 0.625 degrees by 0.5 degrees longitude-by-latitude grid (NCEP (National Centers for Environmental Prediction) reanalysis I vs. 2.5 degrees by 2.5 degrees currently used in Earth-GRAM); Vertical resolution: 72 model layers or interpolated to 42 pressure levels to 0.1 hectopascals (hPa) (NCEP reanalysis I, surface to 10hPa at 17 pressure levels).

White, Patrick W.↗
DOE OSTI2021

Libpanda: A High Performance Library for Vehicle Data Collection

Cyber-Physical Systems (CPS) generally involve time-critical components due to physical dynamics, therefore necessitating high-performance subsystems. This is also true in data collection scenarios to infer physical phenomena. This paper covers Libpanda as an example of a component that has been designed to address performance issues in CPS implementations. Libpanda is a C++ library that interfaces software with a Comma.ai Panda device. Pandas are used for installation in modern vehicles to read the vehicle CAN bus, providing rich sensor data and limited vehicle control through message injection. The motivation to design lib-panda stems from the lack of performance in Python-based code that runs on inexpensive hardware like a Raspberry Pi. In such situations, Python code would result in utilizing 92% CPU while also dropping around 40% of the CAN packet due to bottlenecks. Without using different tools, inconsistent data collection means a loss of time-based vehicle state interpretation. Libpanda addresses these issues through implementation in a different language and implementation of different design paradigms involving asynchronous calls and multithreading. The Panda also features a GPS module that allows multiple instances to synchronize clocks for large-scale data collection scenarios. Libpanda has been designed with time-synchronization in mind to aid in the measurement of inter-vehicle dynamics. The performance improvements of libpanda have resulted in it becoming an important component in automotive dynamics research that requires a higher technical performance in large-scale experiments.

Bunting, Matthew↗
DOE OSTI2022

Inference-Engine v0.1.0

Given a pre-trained neural network, Inference-Engine performs maps network inputs to outputs by executing the forward pass through the provided network. Although the predominant programming language for machine-learning is Python, most high-performance computing (HPC) applications are written in Fortran, C, or C++. Inference-Engine aims to support HPC programs and is written in Fortran, a language with a large feature set supporting interoperability with C. This software exposes concurrency in a portable way by using standard language features that some modern Fortran compilers can exploit with various optimizations, including offloading computation to a Graphics Processing Unit (GPU). In particular, this software makes extensive use of Fortran's "do concurrent" parallel loop construct, implicitly parallel array statements, and pure procedures that can be invoked inside "do concurrent" blocks. Inference-Engine also supports dynamic choice of inference methods at runtime. Two current options include one method that uses Fortran's "dot_product" intrinsic function inside "do concurrent" blocks and another method that instead uses Fortran' "matmul" array intrinsic function. We plan to investigate automatic compiler offloading of "do concurrent" calculations to GPUs and compile-time substitution of optimized libraries such as the Basic Linear Algebra Library (BLAS) for "matmul" invocations. We also envision the potential for the choice of which method to use could happen at program launch based on in situ performance measurements on any given platform.

Rouson, Damian↗
NASA NTRSDate not supplied

Outer Planet Global Reference Atmospheric Model (GRAM) Upgrades

Introduction: The Global Reference Atmospheric Model (GRAM) is one of the most widely used engineering models of planetary atmospheres. The GRAM upgrades are being developed by NASA Marshall Space Flight Center and NASA Langley Research Center. This presentation will provide details regarding the upgrades to the existing GRAMs, the development of new GRAMs, and the ongoing objectives, tasks, and milestones related to the GRAM upgrades funded by the NASA Science Mission Directorate (SMD). GRAM: The GRAMs are engineering-oriented atmospheric models that estimate mean values and statistical variations of the atmospheric properties for numerous planetary destinations. They provide mean values and variability for any point in the atmosphere as well as seasonal, geographic, and altitude variations. GRAM outputs include atmospheric density, temperature, pressure, winds, and chemical composition along a user-defined path. They are extensively used by the engineering community because of their ability to create realistic dispersions. GRAMs have been integrated into high fidelity flight dynamic simulations of launch, entry, descent and landing (EDL), aerobraking and aerocapture. GRAMs are currently available for Earth, Mars, Venus, Neptune, Titan, and Uranus. Outer Planet GRAM Upgrade Status: Code Modernization. The outer planet GRAMs have been rearchitected from Fortran to a common object-oriented C++ framework called the GRAM Suite. This new architecture creates a common GRAM library of data models and utilities. The first C++ releases of the rearchitected legacy outer planet GRAMs (Neptune and Titan-GRAM) are straight conversions from the latest Fortran version. Model Upgrades. The focus of the model upgrade task is to improve the atmosphere models in the existing GRAMs and to establish a foundation for developing GRAMs for additional destinations. The GRAM ephemeris has been upgraded to the NASA Navigation and Ancillary Information Facility (NAIF) SPICE toolkit (version N0066). The calculation of the speed of sound has also been improved in the GRAMs. In FY20, the GRAM project established a contract with Hampton University to develop empirical global models for Jupiter, Saturn, Uranus, Neptune, and Titan. Upgraded Outer Planet GRAM Releases. GRAM Suite Version 1.0 was released in May 2020 and contains the rearchitected Neptune-GRAM, including the common GRAM framework and planet–specific code. GRAM Suite Version 1.1 was released in September 2020 and added the rearchitected Titan-GRAM to the GRAM Suite. A User Guide and Programmer’s Manual are released with all GRAMs. New Outer Planet GRAM Releases. New GRAMs have been developed for Uranus and Jupiter. Uranus-GRAM is based on the NASA Ames Research Center (ARC) Uranus Atmospheric Model [1,2] and was released in GRAM Suite Version 1.2 in July 2021. Jupiter-GRAM is based on Galileo probe Atmospheric Structure Instrument (ASI) data from Seiff et al. [3] Saturn-GRAM is also under development. Both Jupiter and Saturn-GRAM will be released in future versions of the GRAM Suite. Conclusions: GRAMs are vital and frequently used toolsets. Releases of the GRAM Suite, upgrades of the existing planetary GRAMs, and development of new planetary GRAMs are ongoing. Titan-GRAM atmosphere model upgrades will be included in the next phase of GRAM tasks. References: [1] Allen Jr., G.A. et al. (2014) 11th International Planetary Probe Workshop, Abstract #8023. [2] Allen Jr., G.A. et al. (2014) Workshop on the Study of the Ice Giant Planets, Abstract #2001. [3] Seiff, A. et al. (1998) JGR, 103, 22,857 -22,889. Acknowledgments: The authors gratefully acknowledge support from the NASA SMD.

atmospheric models↗
DOE OSTI2026

Improving the Performance of NEML2 with Modern Graph Compilation Backends

NEML2 vectorizes constitutive-model evaluation for large-scale multiphysics simulation, using PyTorch as its tensor backend so that a batch of material-point updates runs on CPU or GPU through a single implementation. In the two prior reports in this series it was a C++-native library, deployed through TorchScript tracing and just-in-time (JIT) compilation; it has since been rewritten from the ground up into a Python-native library deployed through Ahead-of-Time Inductor (AOTInductor), a modern PyTorch graph-compilation backend. The rewrite is driven by a persistent tension, not a language preference: NEML2 composes constitutive models at runtime from a registry of small, independently-authored pieces, and that flexibility is difficult to reconcile with the compile-time knowledge an efficient GPU kernel needs. This report documents the rewrite and the investment that accompanied it: the AOTInductor export pipeline that turns a Python-authored model into a portable, Python-free compiled artifact loadable from pure C++; the eager and compiled runtimes and the new implicit solver layer built on them; a head-to-head benchmark of legacy JIT against AOTInductor; the physics-model catalog and its worked examples; the developer tooling; and the corresponding overhaul of MOOSE’s NEML2 integration that lets MOOSE consume it. A central objective is to examine whether modern PyTorch graph-compilation backends are effective for MOOSE GPU integration. The benchmark answers directly: AOTInductor outperforms legacy JIT on every GPU scenario measured, by 1.0–4.5×. Modern graph-compilation backends are effective for MOOSE GPU integration, and AOTInductor specifically – not compilation in the abstract – is why.

Hu, Gary (Tianchen) [Argonne National Laboratory (↗
DOE OSTI2025

Mechanistic Insights toward Accelerated Selenium-Catalyzed Allylic and Propargylic C–H Amination

Catalytic allylic and propargylic C–H aminations present valuable opportunities for the late-stage modification of pharmacophores in drug discovery. However, modern methodology is limited by reliance on expensive transition metal catalysts or slow reactivity. While selenium-catalyzed methods avoid some of these issues, in their current state, they require high catalyst loadings (15 mol %), superstoichiometric quantities of the amine and oxidant source, and long reaction times. Furthermore, our understanding of the mechanism remains incomplete: e.g., what is the catalytically active species, how is the precatalyst converted to it, and what is the role of the ligand? Here, in this paper, we report an N-heterocyclic carbene selenide (NHC-Se) that allows for substantially reduced loadings of selenium without sacrificing reaction time, improves conversions and yields for challenging substrates, and even exhibits the capacity to catalyze 1,4-allylic diamination of alkenes. To understand the origin of the enhanced activity compared to the state-of-the-art NHC-Se precatalyst, we conducted a mechanistic study that supports ligand-free selenium diimide as the active enophile in these systems, while the NHC-derived byproducts, like the corresponding urea, facilitate turnover. We also isolate and structurally characterize NHC-Se mono- and diimido species and explore their mechanistic role. Thus, this work advances C–H amination methodology, our understanding of its mechanistic underpinnings, and selenium chemistry at large.

allylic amination↗
DOE OSTI2024

Techno‐Economic Analysis of Additively‐Manufactured Wind Turbine Blade Tips That Enable Technology Integration

The Additively‐Manufactured, System‐Integrated Tip (AMSIT) project is leveraging the flexibility of 3D printing to integrate several technologies in a wind turbine blade tip, while reducing the levelized cost of electricity (LCOE) produced. The design integration is demonstrated for a 200‐kW–scale turbine with 13‐m blades, with the outer 15% of the blade replaced with a 3D‐printed design. Aerodynamic performance is enhanced without increasing swept area through inclusion of a winglet and surface texturing, both challenging for traditional manufacturing. Longevity and durability are improved through integrated lightning and leading edge erosion protection. Increased power, reduced repair frequency, and ease of repair through blade modularity all contribute to reduced LCOE. The analysis is also extended to modern MW‐scale designs to estimate the impact of the technology at scale, demonstrating the potential to reduce LCOE significantly for modern onshore turbines, with even higher potential savings offshore.

3D printing↗
NASA NTRS1985

Development of an energy-absorbing passenger seat for a transport aircraft

Commercial air transport passenger safety and survivability, in the event of an impact-survivable crash, are subjects receiving increased technical focus/study by the aviation community. A B-720 aircraft, highly instrumented, and remotely controlled from the ground by a pilot in a simulated cockpit, was crashed on a specially prepared gravel covered impact site. The aircraft was impacted under controlled conditions in an air-to-ground gear-up mode, at a nominal speed of 150 knots and 4-1/2 deg glide slope. Data from a number of on board, crash worthiness experiments provided valuable information related to structural loads/failure modes, antimisting kerosene fuel, passenger and attendant restraint systems and energy absorbing seats. The development of an energy absorbing (EA) seat accomplished through innovative modification of a typical modern standard commercial aviation transport, three passenger seat is described.

Eichelberger, C. P.↗
NASA NTRS1990

Characteristic-based algorithms for flows in thermo-chemical nonequilibrium

A generalized finite-rate chemistry algorithm with Steger-Warming, Van Leer, and Roe characteristic-based flux splittings is presented in three-dimensional generalized coordinates for the Navier-Stokes equations. Attention is placed on convergence to steady-state solutions with fully coupled chemistry. Time integration schemes including explicit m-stage Runge-Kutta, implicit approximate-factorization, relaxation and LU decomposition are investigated and compared in terms of residual reduction per unit of CPU time. Practical issues such as code vectorization and memory usage on modern supercomputers are discussed.

Walters, Robert W.↗
NASA NTRS2012

A Celestial Reference Frame at X/ka-Band (8.4/32 Ghz) for Deep Space Navigation

Deep space tracking and navigation are done in a quasi-inertial reference frame based upon the angular positions of distant active galactic nuclei (AGN). These objects, which are found at extreme distances characterized by median redshifts of z = 1, are ideal for reference frame definition because they exhibit no measurable parallax or proper motion. They are thought to be powered by super massive black holes whose gravitational energy drives galactic sized relativistic jets. These jets produce synchrotron emissions which are detectable by modern radio techniques such as Very Long baseline Interferometry (VLBI).

very long baseline interferometry (VLBI)↗