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

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DOE OSTI2025

2025 ASMS Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS

Title (20 words): Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS Introduction (120 words): One of the challenges facing wide-spread adoption of nuclear power is the development of efficient separation processes for used nuclear fuel. The molecules in separation processes are subjected to an extreme environment due to the high radiation fields from the used fuel and highly acidic media used for fuel dissolution, which results in significant molecular degradation, leading to reduced process efficiency. These degradation products must be identified and studied so mitigation strategies can be developed to maintain process efficiency. However, complex systems can have many degradation products, complicating identification. Untargeted analysis tools could be used to understand radiation chemistry in complex systems. However, this would necessitate improved understanding of the gas-phase fragmentation mechanisms of fuel cycle molecules like tetraoctyldiglycolamide (TODGA). Methods (120 words): The gas-phase fragmentation of protonated TODGA was investigated using collision-induced dissociation (CID), resonance ejection, and infrared ion spectroscopy (IRIS). CID and resonance ejection experiments were conducted using a Bruker Daltonics (Bremen, Gemany) SolariX XR fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. IRIS spectra of protonated TODGA and its two CID fragmentation products were measured using a modified Bruker amaZon Speed ETD 3D quadrupole ion trap mass spectrometer coupled to the Free Electron Lasers for Infrared eXperiments (FELIX) free electron laser. Measured spectra were compared with density functional theory (DFT) calculations using the Gaussian 16, Revision C.02 software package with the ?B97X-D functional and def2-TZVPP basis sets. Candidate structures were generated using the CREST 3.0 conformational sampling software tool. Preliminary Data (300 words): Collision-induced dissociation of protonated TODGA ([C36H73N2O3]+, m/z=581.562) results two fragment ions, one at m/z=340.285 assigned as [C20H38NO3]+ and the other at m/z=312.290, assigned as [C19H38NO2]+. Based on the assigned formula and the structure of protonated TODGA, the fragment at m/z=340.285 is likely formed from elimination of neutral dioctylamine. Comparison of the IRIS spectrum of m/z=340.285 with DFT predictions suggests it contains a ring structure, and is assigned as N-octyl-N-(6-oxo-1,4-dioxan-2-ylidene)octan-1-aminium. Based on this structure and the structure of protonated TODGA, we hypothesize this fragment formed from elimination of neutral dioctylamine followed by a ring closure mechanism. Comparison of the IRIS spectrum of the fragment at m/z=312.290 with DFT predictions also indicated the presence of a ring structure, assigned as N-(1,3-dioxolan-4-ylidene)-N-octyloctan-1-aminium. This product could be formed from elimination of carbon monoxide from the ring of m/z=340.285 as a sequential fragmentation or formed directly from protonated TODGA via elimination of neutral N,N-dioctylformamide followed by a ring closure. Resonance ejection experiments where m/z=340 was continuously ejected from the IRC cell showed no decrease in intensity of m/z=312.290 across several collision energies, suggesting that the later, direct formation mechanism, dominates. The location of the ionizing proton in protonated TODGA is important for modeling the fragmentation mechanisms. DFT calculations suggested that the position of bands involving the coupled vibrations of the amide C—N and C=O bonds in TODGA are the most sensitive to proton location. Evaluation of the IRIS spectrum of protonated TODGA suggests that the ionizing proton is located between the two amid oxygens. This protonation location was calculated to lie approximately 30 kJ/mol lower in energy than the next lowest energy location, with the proton located solely on one of the amide oxygens. Novel aspect (20 words): Infrared ion spectroscopy combined with resonance ejection experiments and density functional theory to probe the collision-induced dissociation mechanism of tetraoctyldiglycolamide.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
NASA NTRS1985

Interdisciplinary design analysis of a precision spacecraft antenna

The Advanced Communications Technology Satellite (ACTS) will operate in the 20/30 GHz range (Ka Band), and will include a multi-beam antenna (MBA) capable of 0.3 degree scanning spot beams with very high beam-to-beam isolation. The antenna Radio Frequency (RF) performance requirements lead to stringent requirements on the antenna reflector surface shape. A prediction of RF performance of a potential flight model antenna reflector operating under space environmental conditions is made using a radiant heat input model (TRASYS), a thermal analyzer (SINDA), a structural model (NASTRAN), and RF far field pattern simulation. Interfacing software has been written to pass thermal model temperature results to the structural model, and structural model thermal deformation results to the RF far field pattern simulation. A complete analysis can be performed in a single computer run, and potential changes in design can be quickly and easily evaluated using this interdisciplinary design analysis tool.

Steinbach, R. E.↗
NASA NTRS2009

Software Model Checking Without Source Code

We present a framework, called AIR, for verifying safety properties of assembly language programs via software model checking. AIR extends the applicability of predicate abstraction and counterexample guided abstraction refinement to the automated verification of low-level software. By working at the assembly level, AIR allows verification of programs for which source code is unavailable-such as legacy and COTS software-and programs that use features-such as pointers, structures, and object-orientation-that are problematic for source-level software verification tools. In addition, AIR makes no assumptions about the underlying compiler technology. We have implemented a prototype of AIR and present encouraging results on several non-trivial examples.

Chaki, Sagar↗
NASA NTRS2011

An Analysis and Classification of Dying AGB Stars Transitioning to Pre-Planetary Nebulae

The principal objective of the project is to understand part of the life and death process of a star. During the end of a star's life, it expels its mass at a very rapid rate. We want to understand how these Asymptotic Giant Branch (AGB) stars begin forming asymmetric structures as they start evolving towards the planetary nebula phase and why planetary nebulae show a very large variety of non-round geometrical shapes. To do this, we analyzed images of just-forming pre-planetary nebula from Hubble surveys. These images were run through various image correction processes like saturation correction and cosmic ray removal using in-house software to bring out the circumstellar structure. We classified the visible structure based on qualitative data such as lobe, waist, halo, and other structures. Radial and azimuthal intensity cuts were extracted from the images to quantitatively examine the circumstellar structure and measure departures from the smooth spherical outflow expected during most of the AGB mass-loss phase. By understanding the asymmetrical structure, we hope to understand the mechanisms that drive this stellar evolution.

mass loss↗
NASA NTRS1993

Automated assembly of large space structures using an expert system executive

NASA LaRC has developed a unique testbed for investigating the practical problems associated with the assembly of large space structures using robotic manipulators. The testbed is an interdisciplinary effort which considers the full spectrum of assembly problems from the design of mechanisms to the development of software. This paper will describe the automated structures assembly testbed and its operation, detail the expert system executive and its development, and discuss the planned system evolution. Emphasis will be placed on the expert system development of the program executive. The executive program must be capable of directing and reliably performing complex assembly tasks with the flexibility to recover from realistic system errors. By employing an expert system, information pertaining to the operation of the system was encapsulated concisely within a knowledge base. This lead to a substantial reduction in code, increased flexibility, eased software upgrades, and realized a savings in software maintenance costs.

Allen, Cheryl L.↗
NASA NTRS2000

Risk-Based Object Oriented Testing

Software testing is a well-defined phase of the software development life cycle. Functional ("black box") testing and structural ("white box") testing are two methods of test case design commonly used by software developers. A lesser known testing method is risk-based testing, which takes into account the probability of failure of a portion of code as determined by its complexity. For object oriented programs, a methodology is proposed for identification of risk-prone classes. Risk-based testing is a highly effective testing technique that can be used to find and fix the most important problems as quickly as possible.

Rosenberg, Linda H.↗
NASA NTRS2008

Improved CLARAty Functional-Layer/Decision-Layer Interface

Improved interface software for communication between the CLARAty Decision and Functional layers has been developed. [The Coupled Layer Architecture for Robotics Autonomy (CLARAty) was described in Coupled-Layer Robotics Architecture for Autonomy (NPO-21218), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48. To recapitulate: the CLARAty architecture was developed to improve the modularity of robotic software while tightening coupling between planning/execution and basic control subsystems. Whereas prior robotic software architectures typically contained three layers, the CLARAty contains two layers: a decision layer (DL) and a functional layer (FL).] Types of communication supported by the present software include sending commands from DL modules to FL modules and sending data updates from FL modules to DL modules. The present software supplants prior interface software that had little error-checking capability, supported data parameters in string form only, supported commanding at only one level of the FL, and supported only limited updates of the state of the robot. The present software offers strong error checking, and supports complex data structures and commanding at multiple levels of the FL, and relative to the prior software, offers a much wider spectrum of state-update capabilities.

Estlin, Tara↗
NASA NTRSDate not supplied

Optimization of a Solver for Computational Materials and Structures Problems on NVIDIA Volta and AMD Instinct GPUs

The Scalable Implementation of Finite Elements by NASA (ScIFEN) is a software package developed to solve complex computational materials and structures problems using the finite element method (FEM). In this paper, we describe optimization techniques to speed up the linear solver computation that occurs within the ScIFEN application. We consider GPUs from two different vendors, NVIDIA and AMD as our target platforms for optimization and highlight differences in performance and optimization techniques. The NVIDIA GPU Volta V100 is used in the Summit system deployed at Oak Ridge National Laboratory, and the new exascale system, Frontier, will be using AMD Radeon Instinct GPU. We evaluated the performance of various optimization techniques on test matrices, ranging in size from100K to 4M, that are representative of ScIFEN applications. The linear solver computation is memory-bound on both GPUs. Our experiments show that on the NVIDIA GPU we obtained up to79%of the theoretical peak bandwidth, while the AMD GPU achieved 59%. Overall, the NVIDIA V100 GPU outperforms the AMD MI 25 GPU1. We observed an overall speedup of up to37X on an NVIDIA V100 compared to an Intel Skylake 12-coremachine. The solver for a 4M degree of freedom system took under 2.5 seconds.

Mohammad Zubair↗
NASA NTRS1985

Analyzing the test process using structural coverage

A large, commercially developed FORTRAN program was modified to produce structural coverage metrics. The modified program was executed on a set of functionally generated acceptance tests and a large sample of operational usage cases. The resulting structural coverage metrics are combined with fault and error data to evaluate structural coverage. It was shown that in the software environment the functionally generated tests seem to be a good approximation of operational use. The relative proportions of the exercised statement subclasses change as the structural coverage of the program increases. A method was also proposed for evaluating if two sets of input data exercise a program in a similar manner. Evidence was provided that implies that in this environment, faults revealed in a procedure are independent of the number of times the procedure is executed and that it may be reasonable to use procedure coverage in software models that use statement coverage. Finally, the evidence suggests that it may be possible to use structural coverage to aid in the management of the acceptance test processed.

Ramsey, James↗
NASA NTRS1981

Research in nonlinear structural and solid mechanics

Recent and projected advances in applied mechanics, numerical analysis, computer hardware and engineering software, and their impact on modeling and solution techniques in nonlinear structural and solid mechanics are discussed. The fields covered are rapidly changing and are strongly impacted by current and projected advances in computer hardware. To foster effective development of the technology perceptions on computing systems and nonlinear analysis software systems are presented.

Mccomb, H. G., Jr.↗
NASA NTRS2007

Initial Ares I Bending Filter Design

The Ares-I launch vehicle represents a challenging flex-body structural environment for control system design. Software filtering of the inertial sensor output will be required to ensure control system stability and adequate performance. This paper presents a design methodology employing numerical optimization to develop the Ares-I bending filters. The filter design methodology was based on a numerical constrained optimization approach to maximize stability margins while meeting performance requirements. The resulting bending filter designs achieved stability by adding lag to the first structural frequency and hence phase stabilizing the first Ares-I flex mode. To minimize rigid body performance impacts, a priority was placed via constraints in the optimization algorithm to minimize bandwidth decrease with the addition of the bending filters. The bending filters provided here have been demonstrated to provide a stable first stage control system in both the frequency domain and the MSFC MAVERIC time domain simulation.

Jang, Jiann-Woei↗
NASA NTRS1994

Eye/Brain/Task Testbed And Software

Eye/brain/task (EBT) testbed records electroencephalograms, movements of eyes, and structures of tasks to provide comprehensive data on neurophysiological experiments. Intended to serve continuing effort to develop means for interactions between human brain waves and computers. Software library associated with testbed provides capabilities to recall collected data, to process data on movements of eyes, to correlate eye-movement data with electroencephalographic data, and to present data graphically. Cognitive processes investigated in ways not previously possible.

Janiszewski, Thomas↗
NASA NTRS1979

Antenna feedhorn software upgrade

The HYBRIDHORN computer program was developed to serve as an item of general purpose antenna feedhorn design and analysis software. The formulation contains a small flare angle approximation which is subject to question for designs such as the S- and X-band feedhorn. Additionally, the original formulation did not allow azimuthal variation indexes other than unity. The HYBRIDHORN program was upgraded to correct both of these deficiencies. A large flare angle formulation was found. In the upgrade, all of the major program elements were converted to Univac 1108 compatible structured FORTRAN (SFTRAN) for ease of software maintenance. The small and large angle formulations are described and sample numerical results are presented.

Potter, P. D.↗
NASA NTRS2003

Photonic Interrogation and Control of Nano Processes

My research activities for the summer of 2003 consisted of two projects: One project was concerned with determining a method for predicting the static and dynamic assembly properties of nano-structures using laser tweezers. The other project was to investigate the generation of Laguerre-Gaussian modes using a spatial light modulator incorporated into an optical tweezers system. Concerning the first project, I initially pursued the approach suggested by my NASA colleague Dr. Art Decker. This approach involved mimicking the model of the structure of atomic nucleus for the assembly of 1 to 100 atoms using allowed quadruple transitions induced by orbital angular momentums of a Laguerre- Gaussian (Doughnut) laser mode. After realizing the inaptness of the nuclear model with the nanostructure model as far as the binding forces and transitions were concerned, I focused on using quantum dot modei. This model was not attuned also for the host lattice influences the electronic structure of the quantum dot. Thus one other option that I decided to pursue was the approach of molecular quantum mechanics. In this approach the nanostructure is treated as a large (10-100 nm) molecule constructed from single element or multi-elements. Subsequent to consultation with Dr. Fred Morales, a chemical engineer at NASA GRC, and Dr. David Ball, a computational chemist at Cleveland State University, I acquired a molecular-quantum computation software, Hyperchem 7.0. This software allows simulation of different molecular structures as far as their static and dynamic behaviors are concerned. The time that I spent on this project was about eight weeks. Once this suitable approach was identified, I realized the need to collaborate with a computational quantum chemist to pursue searching for stable nanostructures in the range of 10-100 nm that we can be assembled using laser tweezers. The second project was about generating laser tweezers that possess orbital angular momentum. As shown, we were able to generate laser tweezers modes of different orbital angular momentum using a spatial light modulator incorporated into a laser tweezers system. The motivation for investigating these types of modes stems from being able to spin particles at high speeds and also to orient two particles in separate traps and then join them together. Also, there has been recent intense interest on fundamental physics research on orbital angular momentum of light. The fact that circularly polarized light may have associated with it angular momentum that relates to the spin of individual photons (spin 0 for the plane polarized light, spin +1 for the right-circularly polarized light and spin -1 for the left-circularly polarized light) was first demonstrated by Beth in 1936. Orbital angular momentum is, however, distinct from spin in that the spin angular momentum of light is intrinsically linked to the behavior of the electric field in the light whereas orbital angular momentum is a consequence of inclined wavefronts. In 1992 L. Allen, et al showed that the Laguerre-Gaussian (LG) modes could possess well-defined orbital angular momentum that can exceed 1 planck's constant, i.e. l plancks constant per photon, where l is the azimuthal index of the mode.

Jassemnejad, Baha↗
NASA NTRS1994

Design document for the Surface Currents Data Base (SCDB) Management System (SCDBMS), version 1.0

The Surface Currents Database Management System (SCDBMS) provides access to the Surface Currents Data Base (SCDB) which is maintained by the Naval Oceanographic Office (NAVOCEANO). The SCDBMS incorporates database technology in providing seamless access to surface current data. The SCDBMS is an interactive software application with a graphical user interface (GUI) that supports user control of SCDBMS functional capabilities. The purpose of this document is to define and describe the structural framework and logistical design of the software components/units which are integrated into the major computer software configuration item (CSCI) identified as the SCDBMS, Version 1.0. The preliminary design is based on functional specifications and requirements identified in the governing Statement of Work prepared by the Naval Oceanographic Office (NAVOCEANO) and distributed as a request for proposal by the National Aeronautics and Space Administration (NASA).

Krisnnamagaru, Ramesh↗
NASA NTRS1994

Design document for the MOODS Data Management System (MDMS), version 1.0

The MOODS Data Management System (MDMS) provides access to the Master Oceanographic Observation Data Set (MOODS) which is maintained by the Naval Oceanographic Office (NAVOCEANO). The MDMS incorporates database technology in providing seamless access to parameter (temperature, salinity, soundspeed) vs. depth observational profile data. The MDMS is an interactive software application with a graphical user interface (GUI) that supports user control of MDMS functional capabilities. The purpose of this document is to define and describe the structural framework and logical design of the software components/units which are integrated into the major computer software configuration item (CSCI) identified as MDMS, Version 1.0. The preliminary design is based on functional specifications and requirements identified in the governing Statement of Work prepared by the Naval Oceanographic Office (NAVOCEANO) and distributed as a request for proposal by the National Aeronautics and Space Administration (NASA).

Source record↗
NASA NTRS1997

Charon Toolkit for Parallel, Implicit Structured-Grid Computations: Functional Design

Charon is a software toolkit that enables engineers to develop high-performing message-passing programs in a convenient and piecemeal fashion. Emphasis is on rapid program development and prototyping. In this report a detailed description of the functional design of the toolkit is presented. It is illustrated by the stepwise parallelization of two representative code examples.

VanderWijngaart, Rob F.↗
NASA NTRS2003

User's Guide for the Updated EST/BEST Software System

This User's Guide describes the structure of the IPACS input file that reflects the modularity of each module. The structured format helps the user locate specific input data and manually enter or edit it. The IPACS input file can have any user-specified filename, but must have a DAT extension. The input file may consist of up to six input data blocks; the data blocks must be separated by delimiters beginning with the $ character. If multiple sections are desired, they must be arranged in the order listed.

Shah, Ashwin↗