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DOE OSTI2023

Elucidation of Structure and Physical Properties of Pyrolytic Sugar Oligomers Derived from Cellulose Depolymerization/Dehydration Reactions: A Density Functional Theory Study

Fast pyrolysis of lignocellulosic materials is a promising research area to produce renewable fuels and chemicals. Dehydration is known to be among the most important reaction families during cellulose pyrolysis; water is the most important product. Together with water, dehydration reactions also form a range of poorly known oligomer species of varying molecular sizes, often collected as part of bio-oil water-soluble (WS) fraction. In this work, we used electronic structure calculations to evaluate the relative thermodynamic stabilities of several oligomer species resulting from up to three consecutive dehydration events from cellulose depolymerization intermediates. A library of the thermodynamically favored candidate molecular structures was compiled. Results revealed that most of the water molecules are eliminated from the non-reducing end, forming thermodynamically more stable conjugated compounds. This is consistent with results reported by other researchers in literature where dehydration reactions occur preferably at the non-reducing ends of oligomers. The physical-chemical properties of the proposed structures were estimated using quantitative structure-property relationships (QSPRs) and quantitative property-property relationships (QPPRs). The anhydro-sugars derived from cellulose are often blamed for coke formation during bio-oil hydrotreatment. Understanding their chemical structure could help to develop rational strategies to mitigate coke formation. Furthermore, the thermo-physical properties reported (boiling point, melting point, Gibb’s free energy of formation, enthalpy of formation, and solubility parameters among others) are also fundamental to conducting first principle engineering calculations to design and analyze new pyrolysis reactors and bio-oil up-grading units.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A multivariate library of zirconia metal–organic frameworks with dissolved p -nitroaniline dipoles and concentration-dependent optical and dielectric response

In this work, we show how the combination of soluble non-polar and polar links allows for the preparation of multivariate metal–organic frameworks (MTV MOFs) that exhibit dipolar solid-solution behavior. We prepared a library of PIZOF-2 MOFs with varied concentrations of p -nitroaniline (PNA)-containing moiety embedded within the MTV links. This library forms a partial solid solution up to 30 mol% with input/output composition ratio of 0.536 ± 0.018. MOFs with x > 5 mol% PNA show concentration-dependent hypsochromic dipole–dipole coupling (H-coupling) in the solid-state UV-visible spectra. The MTV library also exhibits a dielectric relaxation event in the broadband dielectric spectra with activation enthalpies and entropies that vary with temperature and PNA content and follow linear Meyer–Neldel compensation relations.

Langlois, Kyle R. [Univ. of Central Florida, Orlan↗

NASA NTRS1990

Discrete event simulation tool for analysis of qualitative models of continuous processing systems

An artificial intelligence design and qualitative modeling tool is disclosed for creating computer models and simulating continuous activities, functions, and/or behavior using developed discrete event techniques. Conveniently, the tool is organized in four modules: library design module, model construction module, simulation module, and experimentation and analysis. The library design module supports the building of library knowledge including component classes and elements pertinent to a particular domain of continuous activities, functions, and behavior being modeled. The continuous behavior is defined discretely with respect to invocation statements, effect statements, and time delays. The functionality of the components is defined in terms of variable cluster instances, independent processes, and modes, further defined in terms of mode transition processes and mode dependent processes. Model construction utilizes the hierarchy of libraries and connects them with appropriate relations. The simulation executes a specialized initialization routine and executes events in a manner that includes selective inherency of characteristics through a time and event schema until the event queue in the simulator is emptied. The experimentation and analysis module supports analysis through the generation of appropriate log files and graphics developments and includes the ability of log file comparisons.

Malin, Jane T.↗

NASA NTRSDate not supplied

Quantifying the Sensitivity of Condition Incidence Parameters in the Evidence Library

One approach to quantifying spaceflight risk at NASA makes use event driven probabilistic techniques. The Medical Extensible Dynamic Probabilistic Risk Assessment Tool (MEDPRAT) is such a tool that estimates medical risk metrics via simulation and enables optimization of medical resources subject to mission constraints [1]. Previous analyses have informed medical set composition, exercise countermeasures, and water intake, where each analysis quantifies the risk associated with proposed variations in system design. As future mission profiles extend beyond Low-Earth Orbit (LEO) and lengthen in duration, understanding these risks and contributing factors is critical. MEDPRAT employs Monte Carlo sampling techniques to simulate missions and track the occurrence of medical events. These events follow fault-tree-like progressions through levels of severity and mitigation via medical treatment to many possible outcomes and these are reported throughout the mission. Making this possible, are the medical databases that contain evidence gathered by the Human Research Program (HRP). Quantifying the impact of uncertainty or variability in the input data is an important step in evaluating the credibility of modeling and simulation results. In this work, we investigate the sensitivity of medical risk metrics with respect to the condition incidence parameters within the Evidence Library (EL) [2] as the medical database input for MEDPRAT. The medical conditions, contained in the EL, are equipped with incidence rates that describe the likelihood that the condition will occur. These incidence rates reflect historical spaceflight data or when appropriate, terrestrial data. In this presentation, we will explore how uncertainty in these rates propagate to the medical risk described by MEDPRAT. These results identify the conditions and parameters with the largest contribution to medical risks.

Ian Lim↗

NASA NTRS2014

U.S. Spacesuit Knowledge Capture Accomplishments in Fiscal Years 2012 and 2013

The NASA U.S. Spacesuit Knowledge Capture (KC) program has existed since the beginning of 2008. The program was designed to augment engineers and other technical team members with historical spacesuit information to add to their understanding of the spacesuit, its evolution, its limitations, and its capabilities. Over 40 seminars have captured spacesuit history and knowledge over the last six years of the program's existence. Subject matter experts have provided lectures and some were interviewed to help bring the spacesuit to life so that lessons learned will never be lost. As well, the program concentrated in reaching out to the public and industry by making the recorded events part of the public domain through the NASA technical library through YouTube media. The U.S. Spacesuit KC topics have included lessons learned from some of the most prominent spacesuit experts and spacesuit users including current and former astronauts. The events have enriched the spacesuit legacy knowledge from Gemini, Apollo, Skylab, Space Shuttle and International Space Station Programs. As well, expert engineers and scientists have shared their challenges and successes to be remembered. Based on evidence by the thousands of people who have viewed the recordings online, the last few years have been some of the most successful years of the KC program's life with numerous digital recordings and public releases. This paper reviews the events accomplished and archived over Fiscal Years 2012 and 2013 and highlights a few of the most memorable ones. This paper also communicates ways to access the events that are available internally on the NASA domain as well as those released on the public domain.

Chullen, Cinda↗

DOE OSTI2023

Adaptation of Temperature Dependent Thermal Neutron Libraries for Fast On-The-Fly Monte Carlo Sampling at Arbitrary Temperatures

Thermal neutron scattering data is necessary for reactor simulations of thermal reactors, but the data storage required can be unwieldy. This is exacerbated when simulations require a large temperature range, as is the case for accident scenarios and reactor start-up. Previous work conducted at RPI has explored and demonstrated a proof of concept of On-The-Fly (OTF) data storage with light water and crystalline graphite based on ENDF/B-VII.1. This provides an updated data storage paradigm for incoherent inelastic cross-sections that allow the data to be used to generate necessary sampling Cumulative Density Functions (CDFs) for any desired temperature. The work presented in this paper extends the previous work by implementing the proof of concept based on ENDF/B-VIII.0, instead of ENDF/B-VII.1, and to include additional materials, such as beryllium and oxygen in beryllium oxide and the new reactor grades of porous graphite. Completion of this work allows a single thermal data file to represent any thermal scattering event for a given material OTF for the temperature of interest, which greatly reduces the data storage needed with only a marginal cost in the calculation of the CDFs OTF. This paper will review the basic methodologies in generating the OTF data, as well as present the updates and improvements made in the generation process. Application of the methodologies covered in this paper show a significant reduction in the storage requirements for inelastic incoherent scattering events. In which, the evaluated ENDF/B-VIII.0 thermal scattering library can be reduced from 563.1 MB to 10.9 MB for light water and 339.3 MB to 13.6 MB for Be in BeO.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2014

U.S. Spacesuit Knowledge Capture Accomplishments in Fiscal Years 2012 and 2013

The NASA U.S. spacesuit knowledge capture (KC) program has been in operations since the beginning 2008. The program was designed to augment engineers and others with information about spacesuits in a historical way. A multitude of seminars have captured spacesuit history and knowledge over the last six years of the programs existence. Subject matter experts have provided lectures and were interviewed to help bring the spacesuit to life so that lessons learned will never be lost. As well, the program concentrated in reaching out to the public and industry by making the recorded events part of the public domain through the NASA technical library via You Tube media. The U.S. spacesuit KC topics have included lessons learned from some of the most prominent spacesuit experts and spacesuit users including current and former astronauts. The events have enriched the spacesuit legacy knowledge from Gemini, Apollo, Skylab, Space Shuttle and International Space Station Programs. As well, expert engineers and scientists have shared their challenges and successes to be remembered. The last few years have been some of the most successful years of the KC program program's life with numerous recordings and releases to the public. It is evidenced by the thousands that have view the recordings online. This paper reviews the events accomplished and archived over Fiscal Years 2012 and 2013 and highlights a few of the most memorable ones. This paper also communicates ways to access the events that are available internally to NASA as well as in the public domain.

Chullen, Cinda↗

NASA NTRSDate not supplied

U.S. Spacesuit Knowledge Capture – Creation, Curation, and Dissemination

The U.S. spacesuit is a special system that has intrigued and fascinated the world since Neil Armstrong set foot on the Moon in 1969. With over 50 years since that momentous achievement, NASA is planning to land the first woman and next man on the Moon in the near future. This goal begets the need to build a new spacesuit, a spacesuit created from the legacy knowledge of the Extravehicular Mobility Unit (EMU), combined with knowledge gained from technology development over the decades. As NASA transitions to its new horizon, the U.S. Spacesuit Knowledge Capture (SKC) Program is poised to help. The SKC Program’s primary function has been to capture, curate, and disseminate spacesuit-related knowledge among scientists, engineers, and technicians. The SKC Program was created in 2007 to capture knowledge primarily from spacesuit subject-matter experts (SMEs) who were retiring from NASA. These SMEs had 30 to 50 years of spacesuit knowledge. Over the years, the SKC Program has evolved and expanded its scope with a current focus on complementing the buildup of the Exploration EMU (xEMU) at the Johnson Space Center. As part of this focus, the SKC Program recently teamed with the xEMU Community of Practice (CoP) for knowledge sharing. The xEMU CoP provides a forum where early career engineers, professionals new to human spaceflight, and the xEMU community can come together regularly to seek guidance, share knowledge, meet their peers, discover resources, and ask questions. The CoP created an environment where the knowledge can be easily and routinely captured and recorded. The recorded events are archived and curated in an SKC Program library and disseminated as appropriate. This paper details the roles that the SKC Program and CoP play in the xEMU buildup, along with the navigation of the creation, curation, and dissemination processes.

Cinda Chullen↗

DOE OSTI2025

A universal implementation of radiative effects in neutrino event generators

Due to the similarities between electron-nucleus (eA) and neutrino-nucleus scattering (νA), eA data can contribute key information to improve cross-section modeling in eA and hence in νA event generators. However, to compare data and generated events, either the data must be radiatively corrected or radiative effects need to be included in the event generators. We implemented a universal radiative corrections program that can be used with all reaction mechanisms and any eA event generator. Our program includes real photon radiation by the incident and scattered electrons, and virtual photon exchange and photon vacuum polarization diagrams. It uses the “extended peaking” approximation for electron radiation and neglects charged hadron radiation. This method, validated with GENIE, can also be extended to simulate νA radiative effects. This work facilitates data-event-generator comparisons used to improve νA event generators for the next-generation of neutrino experiments. Program Title: emMCRadCorr CPC Library link to program files:https://doi.org/10.17632/hmsxg82vnf.1 Developer's repository link:https://github.com/e4nu/emMCRadCorr Licensing provisions: AGPLv3 Programming language:C++ Nature of problem: Radiative effects can significantly modify the event kinematics and the resulting cross-sections. Such effects must be accounted for when comparing event generators to eA data. Existing radiative correction codes are tailored to specific processes and topologies, and are limited to a restricted phase space defined by the spectrometer acceptance. Therefore, a more general approach is required to apply radiative corrections to semi-inclusive and exclusive eA measurements. Solution method: Our program incorporates real photon radiation from both the incident and scattered electrons, as well as virtual photon exchange and photon vacuum polarization effects. It employs the “extended peaking” approximation for electron radiation while neglecting contributions from charged hadron radiation. The code is fully decoupled from event generator codes and can be used for all event generators in the market.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Jas4pp — A data-analysis framework for physics and detector studies

This paper describes the Jas4pp framework for exploring physics cases and for detector-performance studies of future particle collision experiments. Jas4pp is a multi-platform Java program for numeric calculations, scientific visualization in 2D and 3D, storing data in various file formats and displaying collision events and detector geometries. It also includes complex data-analysis algorithms for function minimization, regression analysis, event reconstruction (such as jet reconstruction), limit settings and other libraries widely used in particle physics. The framework can be used with several scripting languages, such as Python/Jython, Groovy and JShell. Several benchmark tests discussed in the paper illustrate significant improvements in the performance of the Groovy and JShell scripting languages compared to the standard Python implementation in C. Furthermore, the improvements for numeric computations in Java are attributed to recent enhancements in the Java Virtual Machine.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.3)

This document specifies an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is responsible for coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, and teams. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF procedures. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Parallel Runtime Interface for Fortran (PRIF) Design Document (Rev. 0.2)

This design document proposes an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is responsible for coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, and teams. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF procedures. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.4)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Multiphysics FISPACT-II and TENDL-2019 simulation: neutron-induced damage metrics

Nuclear interactions can be the source of atomic displacement, irradiation-induced defects and transmutation in structural materials. Such quantities are derived from, or can be correlated to, nuclear kinematic simulations of primary atomic energy distributions spectra and the quantification of the numbers of secondary defects produced per primary as a function of the available recoils, residual and emitted, energies. Recoil kinematics of neutral, residual, gas, proton, alpha particle emissions are now more rigorously treated based on recent, complete and enhanced nuclear data parsed in state-of-the-art processing tools. Defect production metrics are the starting point in the complex problem of correlating and simulating the behaviour of materials under irradiation, as experimental information is rare or scattered. Detailed, segregated primary knock-on-atom metrics are now becoming available as the starting point of further simulation processes of isolated and clustered defects in material lattices. This allows more materials, lattices, neutron incident energy ranges, and irradiation conditions to be explored with sufficient data to adequately cover both standard and novel applications and materials: the broader reactor applications landscape. The damage metrics of of materials are systematically explored under typical but different reactor's type environment. The inventory code FISPACT-II combined with the enhanced nuclear data forms of the TENDL-2019 libraries allow one to not only calculate dpa from mostly scattering events but to also properly predict gas production, nuclear heating and transmutation under the same conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Capitalizing on nuclear data libraries' comprehensiveness to obtain solar r-process abundances

The recent observation of neutron stars merger by the LIGO collaboration and the measurements of the event’s electromagnetic spectrum as a function of time for different wavelengths, have altered profoundly our understanding of the r-process site, as well as considerably energized nuclear astrophysics research efforts. R -process abundances are a key element in r-process simulations, as a successful calculation must account for these abundances in the final debris of a stellar cataclysmic event. In this letter, mankind’s complete knowledge of neutron cross sections obtained in the last80 years, as encapsulated in the latest release of the Evaluated Nuclear Data File (ENDF/B) library, is used to obtain solar r-process abundances in a novel way. Here, ENDF/B cross sections has been successfully used for decades in nuclear power and defense applications and are now used to obtain r-process abundances in a fully traceable, documented and unbiased way.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Simulating low-energy neutrino interactions with MARLEY

Monte Carlo event generators are a critical tool for the interpretation of data obtained by neutrino experiments. Several modern event generators are available which are well-suited to the GeV energy scale used in studies of accelerator neutrinos. However, theoretical modeling differences make their immediate application to lower energies difficult. In this paper, I present a new event generator, MARLEY, which is designed to better address the simulation needs of the low-energy (tens of MeV and below) neutrino community. The code is written in C++14 with an optional interface to the popular ROOT data analysis framework. The current release of MARLEY (version 1.2.0) emphasizes simulations of the reaction 40 Ar ( ν e , e − ) 40 K ⁎ but is extensible to other channels with suitable user input. This paper provides detailed documentation of MARLEY's implementation and usage, including guidance on how generated events may be analyzed and how MARLEY may be interfaced with external codes such as Geant4. Further information about MARLEY is available on the official website at http://www.marleygen.org. Program title:MARLEY 1.2.0 CPC Library link to program files:https://doi.org/10.17632/4v7zxnc8j3.1 Developer's respository link:http://github.com/MARLEY-MC/marley Code Ocean capsule:https://codeocean.com/capsule/9868179 Licensing provisions: GNU General Public License 3.0 Programming language: C++14 External routines/libraries used: GNU Scientific Library [1,2] (required), ROOT [3,4] (optional) Nature of problem: Simulation of neutrino-nucleus scattering events at energies of tens-of-MeV and below Solution method: Initial two-to-two scattering kinematics are sampled using the allowed approximation differential cross section and tables of precomputed nuclear matrix elements. Subsequent de-excitations of the remnant nucleus are simulated using a Monte Carlo implementation of the Hauser-Feshbach statistical model and tabulated γ-ray decay schemes for discrete nuclear levels. Additional comments including restrictions and unusual features: Input data are provided with the code that are suitable for producing simulations of the charged-current reaction 40 Ar ( ν e , e − ) 40 K ⁎ , coherent elastic neutrino-nucleus scattering on spin-zero target nuclei, and neutrino-electron elastic scattering on any atomic target. Preparation of new reaction input files (whose format is documented in Appendix B) would enable other reaction channels and nuclear targets to be handled by the existing code framework. Although there is no maximum neutrino energy enforced by the code itself, realistic neutrino-nucleus scattering events may be generated up to roughly 50 MeV. Above this energy, the effects of forbidden nuclear transitions, which are neglected in the current treatment of the cross sections (see section 2.1), become increasingly important.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2020

A ROS-based Simulator for Testing the Enhanced Autonomous Navigation of the Mars 2020 Rover

In order to achieve the ambitious objectives of the Mars 2020 (M2020) mission, in particular the ability to autonomously traverse more challenging terrains more efficiently, new surface mobility software was developed for Enhanced Navigation (ENav). That decision was made early in the project, before most of the new surface flight software (FSW) existed, which created a need for a separate framework where the new navigation algorithms could be quickly prototyped and tested, before more realistic FSW-based testbeds became available. The JPL robotics team chose the Robot Operating System [1] (ROS) as the environment in which to test the new ENav algorithms. This made it possible to write the algorithms in the C language required by the FSW, so they could be directly ported over to the flight module later on, while leveraging all the C++ libraries and tools provided by ROS for simulation and testing. The ENav algorithms were developed as a separate C library, and stubs were used to replace any FSW-specific code, such as Event Reporting (EVRs) and data products (DPs). A ROS simulator was developed to generate a rich set of varied 3D terrains representative of the candidate Mars landing sites and simulate the physics of the rover motion, the point cloud perceived by the rover’s stereo vision system, and the new thinking-while-driving (TWD) navigation logic which directs the rover to drive autonomously to user-specified waypoints. To simulate the rover motion and perception, a ROS node was developed that uses a software library called HyperDrive Sim (HDSim), which is a wrapper for the Rover Sequencing and Visualization Program [2] (RSVP). That library provides roverterrain settling, realistic slip modelling, and camera rendering capability based on the rover’s NavCam machine vision models. To simulate the navigation logic, a ROS node was created that initializes and runs the ENav algorithms in a way that mimics the FSW execution, while also providing the capability to load and replay data products, including re-running the recorded inputs through the ENav algorithms for testing. An engineering Graphical User Interface (GUI) was also developed to visualize various elements, such as the rover pose during the drive, the simulated and perceived terrain, the selected local and global paths to the goal, the evaluated candidate paths and the reasons why they were rejected, the keep-in and keep-out zones (KIOZs), etc. Finally, an advanced Monte Carlo (MC) framework that can run many simulations in parallel on the Cloud and automatically generate reports that capture the key ENav performance metrics was developed to evaluate the system in a statisticallymeaningful way. This paper provides an overview of the ROSbased simulator used for testing the M2020 ENav algorithms.

Toupet, Olivier↗

DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF) Specification (Rev. 0.5)

This document specifies an interface to support the parallel features of Fortran, named the Parallel Runtime Interface for Fortran (PRIF). PRIF is a proposed solution in which the runtime library is primarily responsible for implementing coarray allocation, deallocation and accesses, image synchronization, atomic operations, events, teams and collective subroutines. In this interface, the compiler is responsible for transforming the invocation of Fortran-level parallel features into procedure calls to the necessary PRIF subroutines. The interface is designed for portability across shared- and distributed-memory machines, different operating systems, and multiple architectures. Implementations of this interface are intended as an augmentation for the compiler's own runtime library. With an implementation-agnostic interface, alternative parallel runtime libraries may be developed that support the same interface. One benefit of this approach is the ability to vary the communication substrate. A central aim of this document is to define a parallel runtime interface in standard Fortran syntax, which enables us to leverage Fortran to succinctly express various properties of the procedure interfaces, including argument attributes.

97 MATHEMATICS AND COMPUTING↗