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DOE OSTI2021

Early-Stage Aggregation and Crystalline Interactions of Peptoid Nanomembranes

Fully synthetic peptoid membranes are known to mimic important features of biological membranes, with several advantages over other biomimetic membranes. A fundamental understanding of how the individual peptoid amphiphiles assemble in solution to form the bilayer membrane is key to unlocking their versatility for application in a broad range of processes. Here, in this study, in situ X-ray scattering and molecular dynamics simulations are used to understand the early stages of assembly of three different peptoids that exhibit distinctly different crystallization kinetics. The in situ measurements reveal that the peptoids aggregate first into a nascent phase that is less crystalline than the assembled peptoid membrane. Anisotropic aromatic interactions are determined to be the dominant driving force in the early stages of membrane formation. These results provide key insights into how the peptoid assembly may be manipulated during the early stages of assembly and nucleation and growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

AMCC casting development, volume 2

PCC successfully cast and performed nondestructive testing, FPI and x-ray, on seventeen AMCC castings. Destructive testing, lab analysis and chemical milling, was performed on eleven of the castings and the remaining six castings were shipped to NASA or Aerojet. Two of the six castings shipped, lots 015 and 016, were fully processed per blueprint requirements. PCC has fully developed the gating and processing parameters of this part and feels the part could be implemented into production, after four more castings have been completed to ensure the repeatability of the process. The AMCC casting has been a technically challenging part due to its size, configuration, and alloy type. The height and weight of the wax pattern assembly necessitated the development of a hollow gating system to ensure structural integrity of the shell throughout the investment process. The complexity in the jacket area of the casting required the development of an innovative casting technology that PCC has termed 'TGC' or thermal gradient control. This method of setting up thermal gradients in the casting during solidification represents a significant process improvement for PCC and has been successfully implemented on other programs. The alloy, JBK75, is a relatively new alloy in the investment casting arena and required our engineering staff to learn the gating, processing, and dimensional characteristics of the material.

Source record↗

NASA NTRS1986

Opportunities for commercial participation in microgravity material processing

The existing facilities and procedures for materials processing in space are described. The role of NASA and the government in stimulating the commercialization of space are discussed. The physics of the different experiments is studied in order to identify the relationship between power and time. A list of the physical and engineering requirements for proposed materials processing payloads is presented. The use of the Space Shuttle and Space Station for materials processing experiments and the development of techniques to realize the full potential of the Shuttle and Station capabilities are examined. NASA provides drop tube and drop tower facilities for research on materials and low gravity materials experiments are being conducted using aircraft in parabolic flight. The applications of the Materials Experiment Assembly, the Spacelab module, the Shuttle middeck, and Get-Away Special for materials processing are considered.

Taylor, K. R.↗

NASA NTRS2000

Multiprocessor DSP for real-time data processing on Earth orbiting scatterometers

The implementation of a Multi DSP radar signal processor for a Ku-Band Earth orbiting scatterometer is discussed. A testbed has been assembled using a combination of commercial DSP hardware and spaceflight components to evaluate the proposed multiprocessing approaches. Test results of real-time radar echo processing are presented, as well as proposed designs for future investigation.

digital signal processing scatterometer radar↗

DOE OSTI2026

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗

DOE OSTI2025

Future grid mix impacts on whole-building life cycle assessment

Building construction and operation are a significant contribution to global greenhouse gas emissions, so understanding and mitigating emissions is crucial for reliable and realistic emissions accounting. Whole-building Life Cycle Assessment (WBLCA) is an emissions accounting method that considers lifetime environmental impacts of a building during its construction, operation, and eventual end-of-life. When performing WBLCAs, emission calculations from the building's operation over the entire building lifespan are typically based on today's energy grid mixes. This method does not consider changes or advancements in the clean energy proportion within the grid mix and can over or under-inflate results, skewing the ratio of embodied vs. operational environmental impacts. While a variety of prediction tools estimate what future grid emissions might be, predictions can vary widely. To predict the clean energy ratio within future grid mixes and the potential impact these changes might have on WBLCA, annual data from several existing U.S. grid models was averaged and probabilistic modeling was used to extend the usable projections of shorter forecasts. Results show that clean energy sources will likely continue to increase over time, although the rate of growth varies by model. On average, by 2085, the clean energy penetration of the grid is projected to reach ~81% and renewable energy is projected to reach ~71%, although no widespread consensus is reached. To understand how the future grid mix impacts lifetime building emissions within a WBLCA context, the team analyzed two 2021 IECC-compliant all-electric residential buildings: one built from traditional materials and construction processes and the other built with carbon sequestering materials and modular assembly, with a portion of energy generated on site. The results indicate that a moderate estimate of future electricity grid mixes shows a reduction of yearly operational emissions for traditional residential buildings of 55% between 2025 and 2085, and a corresponding reduction of 48% of total emissions over a 60 year building lifespan. This study offers a nuanced approach to account for the variability of future grid mix models and provides an average trend-line based on a robust collection of scenarios.

Life Cycle Assessment (LCA)↗

DOE OSTI2023

AdenPredictor: accurate prediction of the adenylation domain specificity of nonribosomal peptide biosynthetic gene clusters in microbial genomes

Microbial natural products represent a major source of bioactive compounds for drug discovery. Among these molecules, nonribosomal peptides (NRPs) represent a diverse class that include antibiotics, immunosuppressants, anticancer agents, toxins, siderophores, pigments, and cytostatics. The discovery of novel NRPs remains a laborious process because many NRPs consist of nonstandard amino acids that are assembled by nonribosomal peptide synthetases (NRPSs). Adenylation domains (A-domains) in NRPSs are responsible for selection and activation of monomers appearing in NRPs. During the past decade, several support vector machine-based algorithms have been developed for predicting the specificity of the monomers present in NRPs. These algorithms utilize physiochemical features of the amino acids present in the A-domains of NRPSs. In this article, we benchmarked the performance of various machine learning algorithms and features for predicting specificities of NRPSs and we showed that the extra trees model paired with one-hot encoding features outperforms the existing approaches. Moreover, we show that unsupervised clustering of 453560 A-domains reveals many clusters that correspond to potentially novel amino acids. While it is challenging to predict the chemical structure of these amino acids, we developed novel techniques to predict their various properties, including polarity, hydrophobicity, charge, and presence of aromatic rings, carboxyl, and hydroxyl groups.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

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

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

X-ray diffraction↗

DOE OSTI2023

Generating MCNP Input Files for Unstructured Mesh Geometries

The Los Alamos National Laboratory’s (LANL) Monte Carlo N-Particle (MCNP)1 transport code version 6.3 (also known as MCNP6.3) has the capability for tracking particles on unstructured mesh (UM) geometry models embedded into constructive solid geometry (CSG) cells. This feature has been developed for performing calculations of complex geometry models because manually creating CSG models is time-consuming and error-prone as the complexities of geometries increase. A UM geometry model is a collection of finite elements representing a solid geometry. The first step of the MCNP UM calculation is using other software packages to create a finite element mesh representation of a solid 3D geometry because the MCNP code cannot be used to generate a UM model. Computer-aided design (CAD) software is typically used to create a solid geometry model, which is later imported into mesh generation software to create a UM model. Some mesh generation software packages may also be used to create solid geometries and thus CAD files are not needed. The MCNP UM feature was originally designed for models generated by the Abaqus/CAE software suite. The MCNP code version 6.0 and later can process UM models formatted as Abaqus input files. Starting with a 6.3 version, the MCNP code can process HDF5 mesh input files. We only focus on the UM models formatted as Abaqus input files in this report since currently no external software can be used to generate HDF5 mesh input files for MCNP UM calculations. The MCNP code version 6.3 can be used to convert the Abaqus mesh input files into the HDF5 mesh input files, but this option is typically used by the MCNP code development team to test the HDF5 mesh input file feature. Several software packages (such as Abaqus, Attila4MC, or Cubit) can be used to create the Abaqus input files for MCNP UM calculations. An MCNP UM calculation using an Abaqus model requires two input file types: MCNP and Abaqus input files. The Abaqus input files needed for MCNP UM calcu lations must have the correct Abaqus syntax and meet the additional requirements by the MCNP code. The MCNP code can process only Abaqus input files that make use of part and assembly definitions, where elements in each part must be grouped into one or more element sets (i.e., elset) using *Elset keyword lines with specified naming formats. The MCNP and Abaqus input files required for MCNP UM simulations must be related; pseudo-cells in an MCNP input file must be constructed from mesh model data from an Abaqus input file. For large complex UM models, it is tedious to manually create MCNP UM input files. The um pre op (unstructured mesh pre operations) program with the -m option can be used to create a skeleton MCNP input file from an Abaqus input file [6]. Since the um pre op program was written in Fortran and was not written for optimized performance, this program is a deprecated feature in the MCNP code version 6.3 and may be removed in the next release of the code. To improve calculation flow of multiphysics calculations, a Python3 code called write mcnp um input has been developed to generate an MCNP input file instead of using the um_pre_op -m option. This Python code was initially released to the public in 2020. We have updated this Python code for MCNP6.3 and it was used to generate the MCNP input files used to verify the MCNP6.3 code. The write_mcnp_um_input code is included with the MCNP6.3 code package which will be released to the public through the Radiation Safety Information Computational Center (RSICC) at Oak Ridge National Laboratory. This report is a revision of LA-UR-20-27139 report.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1971

Fabrication of the titanium transition ring of the Large Space Telescope (LST)

The fabrication of the titanium transition ring is summarized. The transition ring assembly was designed for the large space telescope and consists of two large titanium rings bolted together. The cross section dimensions of the assembly are 13-inches wide by 7-inches thick. The fabrication processes are discussed, and it is concluded that the work involved fabricating the largest titanium forging ever made.

Klein, L. A.↗

NASA NTRS1984

Improved charge injection device and a focal plane interface electronics board for stellar tracking

An improved Charge Injection Device (CID) stellar tracking sensor and an operating sensor in a control/readout electronics board were developed. The sensor consists of a shift register scanned, 256x256 CID array organized for readout of 4x4 subarrays. The 4x4 subarrays can be positioned anywhere within the 256x256 array with a 2 pixel resolution. This allows continuous tracking of a number of stars simultaneously since nine pixels (3x3) centered on any star can always be read out. Organization and operation of this sensor and the improvements in design and semiconductor processing are described. A hermetic package incorporating an internal thermoelectric cooler assembled using low temperature solders was developed. The electronics board, which contains the sensor drivers, amplifiers, sample hold circuits, multiplexer, analog to digital converter, and the sensor temperature control circuits, is also described. Packaged sensors were evaluated for readout efficiency, spectral quantum efficiency, temporal noise, fixed pattern noise, and dark current. Eight sensors along with two tracker electronics boards were completed, evaluated, and delivered.

Michon, G. J.↗

NASA NTRS1987

Independent Orbiter Assessment (IOA): Analysis of the orbital maneuvering system

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Orbital Maneuvering System (OMS) hardware are documented. The OMS provides the thrust to perform orbit insertion, orbit circularization, orbit transfer, rendezvous, and deorbit. The OMS is housed in two independent pods located one on each side of the tail and consists of the following subsystems: Helium Pressurization; Propellant Storage and Distribution; Orbital Maneuvering Engine; and Electrical Power Distribution and Control. The IOA analysis process utilized available OMS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluted and analyzed for possible failure modes and effects. Criticality was asigned based upon the severity of the effect for each failure mode.

Prust, C. D.↗

NASA NTRS1986

Independent Orbiter Assessment (IOA): Analysis of the DPS subsystem

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis/Critical Items List (FMEA/CIL) is presented. The IOA approach features a top-down analysis of the hardware to independently determine failure modes, criticality, and potential critical items. The independent analysis results corresponding to the Orbiter Data Processing System (DPS) hardware are documented. The DPS hardware is required for performing critical functions of data acquisition, data manipulation, data display, and data transfer throughout the Orbiter. Specifically, the DPS hardware consists of the following components: Multiplexer/Demultiplexer (MDM); General Purpose Computer (GPC); Multifunction CRT Display System (MCDS); Data Buses and Data Bus Couplers (DBC); Data Bus Isolation Amplifiers (DBIA); Mass Memory Unit (MMU); and Engine Interface Unit (EIU). The IOA analysis process utilized available DPS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Due to the extensive redundancy built into the DPS the number of critical items are few. Those identified resulted from premature operation and erroneous output of the GPCs.

Lowery, H. J.↗

NASA NTRS1986

Independent Orbiter Assessment (IOA): Analysis of the body flap subsystem

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items (PCIs). To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Orbiter Body Flap (BF) subsystem hardware are documented. The BF is a large aerosurface located at the trailing edge of the lower aft fuselage of the Orbiter. The proper function of the BF is essential during the dynamic flight phases of ascent and entry. During the ascent phase of flight, the BF trails in a fixed position. For entry, the BF provides elevon load relief, trim control, and acts as a heat shield for the main engines. Specifically, the BF hardware comprises the following components: Power Drive Unit (PDU), rotary actuators, and torque tubes. The IOA analysis process utilized available BF hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Of the 35 failure modes analyzed, 19 were determined to be PCIs.

Wilson, R. E.↗

NASA NTRS1986

Independent Orbiter Assessment (IOA): Analysis of the backup flight system

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the analysis results corresponding to the Orbiter Backup Flight System (BFS) hardware. The BFS hardware consists of one General Purpose Computer (GPC) loaded with backup flight software and the components used to engage/disengage that unique GPC. Specifically, the BFS hardware includes the following: DDU (Display Driver Unit), BFC (Backup Flight Controller), GPC (General Purpose Computer), switches (engage, disengage, GPC, CRT), and circuit protectors (fuses, circuit breakers). The IOA analysis process utilized available BFS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Of the failure modes analyzed, 19 could potentially result in a loss of life and/or loss of vehicle.

Prust, E. E.↗

NASA NTRS1987

Independent Orbiter Assessment (IOA): Analysis of the mechanical actuation subsystem

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Mechanical Actuation System (MAS) hardware. Specifically, the MAS hardware consists of the following components: Air Data Probe (ADP); Elevon Seal Panel (ESP); External Tank Umbilical (ETU); Ku-Band Deploy (KBD); Payload Bay Doors (PBD); Payload Bay Radiators (PBR); Personnel Hatches (PH); Vent Door Mechanism (VDM); and Startracker Door Mechanism (SDM). The IOA analysis process utilized available MAS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.

Bacher, J. L.↗

NASA NTRS1988

Independent Orbiter Assessment (IOA): Analysis of the pyrotechnics subsystem

Robinson, W. W.↗

NASA NTRS1989

The partnership: Space shuttle, space science, and space station

An overview of the NASA Space Station Program functions, design, and planned implementation is presented. The discussed functions for the permanently manned space facility include: (1) development of new technologies and related commercial products; (2) observations of the Earth and the universe; (3) provision of service facilities for resupply, maintenance, upgrade and repair of payloads and spacecraft; (4) provision of a transportation node for stationing, processing and dispatching payloads and vehicles; (5) provision of manufacturing and assembly facilities; (6) provision of a storage depot for parts and payloads; and (7) provision of a staging base for future space endeavors. The fundamental concept for the Space Station, as given, is that it be designed, operated, and evolved in response to a broad variety of scientific, technological, and commercial user interests. The Space Shuttle's role as the principal transportation system for the construction and maintenance of the Space Station and the servicing and support of the station crew is also discussed.

Culbertson, Philip E.↗