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DOE OSTI2017

Fifteen years of the Protein Crystallography Station: The coming of age of macromolecular neutron crystallography

The Protein Crystallography Station (PCS), located at the Los Alamos Neutron Scattering Center (LANSCE), was the first macromolecular crystallography beamline to be built at a spallation neutron source. Following testing and commissioning, the PCS user program was funded by the Biology and Environmental Research program of the Department of Energy Office of Science (DOE-OBER) for 13 years (2002–2014). The PCS remained the only dedicated macromolecular neutron crystallography station in North America until the construction and commissioning of the MaNDi and IMAGINE instruments at Oak Ridge National Laboratory, which started in 2012. The instrument produced a number of research and technical outcomes that have contributed to the field, clearly demonstrating the power of neutron crystallography in helping scientists to understand enzyme reaction mechanisms, hydrogen bonding and visualization of H-atom positions, which are critical to nearly all chemical reactions. During this period, neutron crystallography became a technique that increasingly gained traction, and became more integrated into macromolecular crystallography through software developments led by investigators at the PCS. As a result, this review highlights the contributions of the PCS to macromolecular neutron crystallography, and gives an overview of the history of neutron crystallography and the development of macromolecular neutron crystallography from the 1960s to the 1990s and onwards through the 2000s.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Serpentine Magnet Designs for the Interaction Region of the Electron-Ion Collider (EIC)

The Electron-Ion Collider (EIC), hosted by Brookhaven National Laboratory, is designed to deliver a peak luminosity of 1 × 10 34 cm −2 sec −1 . The interaction region (IR) of the EIC imposes several constraints in terms of field quality, aperture, and spatial layout, which necessitates the development of several unique superconducting serpentine direct wind magnets. These magnets are constructed using either a single strand or a small-diameter 6-around-1 NbTi cable, presenting unique challenges for design and optimization. This paper introduces a new computational code specifically developed to streamline and integrate the design process for these magnets, enabling faster design iterations while addressing their complex requirements. Here, in this paper, we first introduce the code, which builds on established electromagnetic fundamentals. The code incorporates tools for optimizing winding patterns and for correcting magnetic multipoles; additionally, it interfaces with established magnet design software. We also present the design of several serpentine magnets for the EIC IR, demonstrating the code’s capability to deliver precise and efficient solutions. These designs highlight the code’s ability to accelerate the development cycle, ensuring the serpentine magnets meet the demanding specifications of the EIC project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Workshop Report on Additive Manufacturing for Large-Scale Metal Components - Development and Deployment of Metal Big-Area-Additive-Manufacturing (Large-Scale Metals AM) System

Additive manufacturing (AM) is considered an emerging technology that is expected to transform the way industry can make low-volume, high value complex structures. This disruptive technology promises to replace legacy manufacturing methods for the fabrication of existing components in addition to bringing new innovation for new components with increased functional and mechanical properties. This report outlines the outcome of a workshop on large-scale metal additive manufacturing held at Oak Ridge National Laboratory (ORNL) on March 11, 2016. The charter for the workshop was outlined by the Department of Energy (DOE) Advanced Manufacturing Office program manager. The status and impact of the Big Area Additive Manufacturing (BAAM) for polymer matrix composites was presented as the background motivation for the workshop. Following, the extension of underlying technology to low-cost metals was proposed with the following goals: (i) High deposition rates (approaching 100 lbs/h); (ii) Low cost (<$10/lbs) for steel, iron, aluminum, nickel, as well as, higher cost titanium, (iii) large components (major axis greater than 6 ft) and (iv) compliance of property requirements. The above concept was discussed in depth by representatives from different industrial sectors including welding, metal fabrication machinery, energy, construction, aerospace and heavy manufacturing. In addition, DOE’s newly launched High Performance Computing for Manufacturing (HPC4MFG) program was reviewed. This program will apply thermo-mechanical models to elucidate deeper understanding of the interactions between design, process, and materials during additive manufacturing. Following these presentations, all the attendees took part in a brainstorming session where everyone identified the top 10 challenges in large-scale metal AM from their own perspective. The feedback was analyzed and grouped in different categories including, (i) CAD to PART software, (ii) selection of energy source, (iii) systems development, (iv) material feedstock, (v) process planning, (vi) residual stress & distortion, (vii) post-processing, (viii) qualification of parts, (ix) supply chain and (x) business case. Furthermore, an open innovation network methodology was proposed to accelerate the development and deployment of new large-scale metal additive manufacturing technology with the goal of creating a new generation of high deposition rate equipment, affordable feed stocks, and large metallic components to enhance America’s economic competitiveness.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Structural Analysis

NASTRAN basically performs complex analyses of a structural design and predicts how various elements of the design will react to many different conditions of stress and strain. NASTRAN applications include almost every kind of structure and construction, and the program's substructuring capability allows different segments of a structure to be modeled jointly after having been modeled separately. NASTRAN permits the effects of control systems, aerodynamic transfer functions and other nonstructural problems, such as static response to thermal expansion, to be incorporated in the solution of the structural problem. Examples of industrial users of NASTRAN include DeVlieg-Sundstrand, Belvidere, Illinois, Texas Instruments, Temple, Texas and Texas Instrument's Central Research Laboratories. NASTRAN is available to private industry through NASA's Computer Software Management and Information Center.

Source record↗

DOE OSTI2014

Dynamic simulation of 10 kW Brayton cryocooler for HTS cable

Dynamic simulation of a Brayton cryocooler is presented as a partial effort of a Korean governmental project to develop 1∼3 km HTS cable systems at transmission level in Jeju Island. Thermodynamic design of a 10 kW Brayton cryocooler was completed, and a prototype construction is underway with a basis of steady-state operation. This study is the next step to investigate the transient behavior of cryocooler for two purposes. The first is to simulate and design the cool-down process after scheduled or unscheduled stoppage. The second is to predict the transient behavior following the variation of external conditions such as cryogenic load or outdoor temperature. The detailed specifications of key components, including plate-fin heat exchangers and cryogenic turbo-expanders are incorporated into a commercial software (Aspen HYSYS) to estimate the temporal change of temperature and flow rate over the cryocooler. An initial cool-down scenario and some examples on daily variation of cryocooler are presented and discussed, aiming at stable control schemes of a long cable system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

UPC++

UPC++ is a Partitioned Global Address Space (PGAS) extension for C++, with three main objectives: 1) to provide an object-oriented PGAS programming model in the context of the popular C++ language; 2) to add useful parallel programming idioms unavailable in UPC, such as asynchronous remote function invocation and multidimensional arrays, to support complex scientific applications; 3) to offer an easy on-ramp to PGAS programming through interoperability with other existing parallel programming systems (e.g., MPI, OpenMP, CUDA). UPC++ includes two main features beyond UPC: 1) One of the major limitations of UPC in the context of DOE application is the relatively weak notion of multidimensional arrays, which it inherited from C. To remedy this problem in UPC++, we included a multidimensional domain and array library based on that of Titanium. Titanium's library is similar to Chapel's dense and strided domains, as both were inspired by the dense and strided regions and arrays in ZPL. 2) Another feature provided by UPC++ but not by UPC is remote function invocation, which is inspired by Phalanx, X10, Habanero-C, and C++11. The user may start an asynchronous remote function invocation with the following syntax: "async(place)(function, args...);". UPC++ provides two programming constructs for specifying dynamic dependencies among tasks: 1) event-driven execution as in Phalanx and Habanero-C; 2) finish-async as in X10. We implemented UPC++ with a "compiler-free" approach using C++ templates and runtime libraries. The UPC++ front-end consists of a set of C++ header files that enables the C++ compiler to "translate" UPC++ features in a user program to runtime library calls. In particular, we use templates and operator overloading to customize the behavior of UPC++ types. This software package has been replaced with UPCC++ V 1.0

Amir Kamil, YiliZheng↗

DOE OSTI2025

Automated segmentation and analysis of point clouds of pier foundations using Pier Inspection and Evaluation Report (PIER)

Pier foundations are commonly used in locations with unstable soil or where other types of foundations are unsuitable or cost prohibitive. A pier foundation consists of vertical columns to support the structure and elevate it above the ground. Common materials for pier foundations include masonry, concrete, timber, and steel. The methods for accurate placement of pier foundations have remained relatively unchanged for decades. For simple installations, construction chalk lines are used to layout the locations of piers to ensure accurate placement and elevation. For more complex installations, surveying instruments operated by trained professionals are employed to accurately locate piers and assess correct elevation before construction. After installation, another survey may need to be performed to assess the quality of the as-built foundation. However, with the advent of terrestrial laser scanners (TLS), the means now exist for contractors to conduct their own assessments of as-built foundations. The major barrier preventing contractors from performing their own assessments of as-built foundation quality is the segmentation and analysis of point cloud data, a skill that often requires a trained user. The objective of this research is to develop a software tool (PIER: Pier Inspection and Evaluation Report) to enable automated segmentation and analysis of point clouds of pier foundations. In this paper, the automated segmentation and analysis algorithms are detailed. A mockup lay out of pier foundations was built using concrete masonry units, and the algorithms were tested to evaluate performance. Limitations of the current algorithms and future research direction are discussed.

Turki, Amine [ORNL]↗

NASA NTRS1994

SCL: An off-the-shelf system for spacecraft control

In this age of shrinking military, civil, and commercial space budgets, an off-the-shelf solution is needed to provide a multimission approach to spacecraft control. A standard operational interface which can be applied to multiple spacecraft allows a common approach to ground and space operations. A trend for many space programs has been to reduce operational staff by applying autonomy to the spacecraft and to the ground stations. The Spacecraft Command Language (SCL) system developed by Interface and Control Systems, Inc. (ICS) provides an off-the-shelf solution for spacecraft operations. The SCL system is designed to provide a hyper-scripting interface which remains standard from program to program. The spacecraft and ground station hardware specifics are isolated to provide the maximum amount of portability from system to system. Uplink and downlink interfaces are also isolated to allow the system to perform independent of the communications protocols chosen. The SCL system can be used for both the ground stations and the spacecraft, or as a value added package for existing ground station environments. The SCL system provides an expanded stored commanding capability as well as a rule-based expert system on-board. The expert system allows reactive control on-board the spacecraft for functions such as electrical power systems (EPS), thermal control, etc. which have traditionally been performed on the ground. The SCL rule and scripting capability share a common syntax allowing control of scripts from rules and rules from scripts. Rather than telemeter over sampled data to the ground, the SCL system maintains a database on-board which is available for interrogation by the scripts and rules. The SCL knowledge base is constructed on the ground and uploaded to the spacecraft. The SCL system follows an open-systems approach allowing other tasks to communicate with SCL on the ground and in space. The SCL system was used on the Clementine program (launched January 25, 1994) and is required to have bidirectional communications with the guidance, navigation, and control (GNC) algorithms which were written as another task. Sequencing of the spacecraft maneuvers are handled by SCL, but the low-level thruster pulse commands are handled by the GNC software. Attitude information is reported back as telemetry, allowing the SCL expert system to inference on the changing data. The Clementine SCL flight software was largely reused from another Naval Center for Space Technology (NCST) satellite program. This paper details the SCL architecture and how an off-the-shelf solution makes sense for multimission spacecraft programs. The Clementine mission will be used as a case study in the application of the SCL to a 'fast track' program. The benefits of such a system in a 'better, cheaper, faster' climate will be discussed.

Buckley, Brian↗

NASA NTRS1998

Flight Guidance System Validation Using SPIN

To verify the requirements for the mode control logic of a Flight Guidance System (FGS) we applied SPIN, a widely used software package that supports the formal verification of distributed systems. These requirements, collectively called the FGS specification, were developed at Rockwell Avionics & Communications and expressed in terms of the Consortium Requirements Engineering (CoRE) method. The properties to be verified are the invariants formulated in the FGS specification, along with the standard properties of consistency and completeness. The project had two stages. First, the FGS specification and the properties to be verified were reformulated in PROMELA, the input language of SPIN. This involved a semantics issue, as some constructs of the FGS specification do not have well-defined semantics in CoRE. Then we attempted to verify the requirements' properties using the automatic model checking facilities of SPIN. Due to the large size of the state space of the FGS specification an exhaustive state space analysis with SPIN turned out to be impossible. So we used the supertrace model checking procedure of SPIN that provides for a partial analysis of the state space. During this process, we found some subtle errors in the FGS specification.

Naydich, Dimitri↗

NASA NTRS2009

Deriving Safety Cases from Machine-Generated Proofs

Proofs provide detailed justification for the validity of claims and are widely used in formal software development methods. However, they are often complex and difficult to understand, because they use machine-oriented formalisms; they may also be based on assumptions that are not justified. This causes concerns about the trustworthiness of using formal proofs as arguments in safety-critical applications. Here, we present an approach to develop safety cases that correspond to formal proofs found by automated theorem provers and reveal the underlying argumentation structure and top-level assumptions. We concentrate on natural deduction proofs and show how to construct the safety cases by covering the proof tree with corresponding safety case fragments.

Basir, Nurlida↗

NASA NTRS2006

Architecture Adaptive Computing Environment

Architecture Adaptive Computing Environment (aCe) is a software system that includes a language, compiler, and run-time library for parallel computing. aCe was developed to enable programmers to write programs, more easily than was previously possible, for a variety of parallel computing architectures. Heretofore, it has been perceived to be difficult to write parallel programs for parallel computers and more difficult to port the programs to different parallel computing architectures. In contrast, aCe is supportable on all high-performance computing architectures. Currently, it is supported on LINUX clusters. aCe uses parallel programming constructs that facilitate writing of parallel programs. Such constructs were used in single-instruction/multiple-data (SIMD) programming languages of the 1980s, including Parallel Pascal, Parallel Forth, C*, *LISP, and MasPar MPL. In aCe, these constructs are extended and implemented for both SIMD and multiple- instruction/multiple-data (MIMD) architectures. Two new constructs incorporated in aCe are those of (1) scalar and virtual variables and (2) pre-computed paths. The scalar-and-virtual-variables construct increases flexibility in optimizing memory utilization in various architectures. The pre-computed-paths construct enables the compiler to pre-compute part of a communication operation once, rather than computing it every time the communication operation is performed.

Dorband, John E.↗

NASA NTRS2009

Deriving Safety Cases from Machine-Generated Proofs

Basir, Nurlida↗

DOE OSTI2014

Routes to fractality and entropy in Liesegang systems

Liesegang bands are formed when solutions of co-precipitate ions interdiffuse in a 1D gel matrix. In a recent study [R. F. Sultan, Acta. Mech. Sin. 27, 119 (2011)], Liesegang patterns have been characterized as fractal structures. In addition to experimentally obtained patterns, geometric Liesegang patterns were constructed in conformity with the well-known empirical laws. Both mathematical fractal dimensions and box count dimensions for images of PbF{sub 2} and PbI{sub 2} Liesegang patterns have been calculated. Liesegang patterns can also be described by the entropy state function, and categorized as more or less ordered structures. We revisit the relation between entropy and fractal dimension, and apply it to simulated geometrical Liesegang patterns. We have resort to three different routes for the estimation of the entropy of a Liesegang pattern. The HarFA software enabled the calculation of the Hausdorff dimension and the topological entropy, then the information dimension and the Shannon entropy. In a third pathway, analytical calculations were carried out by estimating the probability of occurrence of a fractal element or coverage. The product of Shannon entropy and Boltzmann constant yields the thermodynamic entropy. The values for PbF{sub 2} and PbI{sub 2} Liesegang patterns attained the order of magnitude of the reported Third Law entropies, but yet remained lower, in conformity with the more ordered Liesegang structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Advanced satellite workstation: An integrated workstation environment for operational support of satellite system planning and analysis

A prototype integrated environment, the Advanced Satellite Workstation (ASW), is described that has been developed and delivered for evaluation and operator feedback in an operational satellite control center. The current ASW hardware consists of a Sun Workstation and Macintosh II Workstation connected via an ethernet Network Hardware and Software, Laser Disk System, Optical Storage System, and Telemetry Data File Interface. The central mission of ASW is to provide an intelligent decision support and training environment for operator/analysts of complex systems such as satellites. There have been many workstation implementations recently which incorporate graphical telemetry displays and expert systems. ASW is a considerably broader look at intelligent, integrated environments for decision support, based upon the premise that the central features of such an environment are intelligent data access and integrated toolsets. A variety of tools have been constructed in support of this prototype environment including: an automated pass planner for scheduling vehicle support activities, architectural modeler for hierarchical simulation and analysis of satellite vehicle subsystems, multimedia-based information systems that provide an intuitive and easily accessible interface to Orbit Operations Handbook and other relevant support documentation, and a data analysis architecture that integrates user modifiable telemetry display systems, expert systems for background data analysis, and interfaces to the multimedia system via inter-process communication.

Sutton, Stewart A.↗

NASA NTRS2004

Using Generative Representations to Evolve Robots

Recent research has demonstrated the ability of evolutionary algorithms to automatically design both the physical structure and software controller of real physical robots. One of the challenges for these automated design systems is to improve their ability to scale to the high complexities found in real-world problems. Here we claim that for automated design systems to scale in complexity they must use a representation which allows for the hierarchical creation and reuse of modules, which we call a generative representation. Not only is the ability to reuse modules necessary for functional scalability, but it is also valuable for improving efficiency in testing and construction. We then describe an evolutionary design system with a generative representation capable of hierarchical modularity and demonstrate it for the design of locomoting robots in simulation. Finally, results from our experiments show that evolution with our generative representation produces better robots than those evolved with a non-generative representation.

Hornby, Gregory S.↗

NASA NTRS2012

Virtual Machine Language 2.1

VML (Virtual Machine Language) is an advanced computing environment that allows spacecraft to operate using mechanisms ranging from simple, time-oriented sequencing to advanced, multicomponent reactive systems. VML has developed in four evolutionary stages. VML 0 is a core execution capability providing multi-threaded command execution, integer data types, and rudimentary branching. VML 1 added named parameterized procedures, extensive polymorphism, data typing, branching, looping issuance of commands using run-time parameters, and named global variables. VML 2 added for loops, data verification, telemetry reaction, and an open flight adaptation architecture. VML 2.1 contains major advances in control flow capabilities for executable state machines. On the resource requirements front, VML 2.1 features a reduced memory footprint in order to fit more capability into modestly sized flight processors, and endian-neutral data access for compatibility with Intel little-endian processors. Sequence packaging has been improved with object-oriented programming constructs and the use of implicit (rather than explicit) time tags on statements. Sequence event detection has been significantly enhanced with multi-variable waiting, which allows a sequence to detect and react to conditions defined by complex expressions with multiple global variables. This multi-variable waiting serves as the basis for implementing parallel rule checking, which in turn, makes possible executable state machines. The new state machine feature in VML 2.1 allows the creation of sophisticated autonomous reactive systems without the need to develop expensive flight software. Users specify named states and transitions, along with the truth conditions required, before taking transitions. Transitions with the same signal name allow separate state machines to coordinate actions: the conditions distributed across all state machines necessary to arm a particular signal are evaluated, and once found true, that signal is raised. The selected signal then causes all identically named transitions in all present state machines to be taken simultaneously. VML 2.1 has relevance to all potential space missions, both manned and unmanned. It was under consideration for use on Orion.

Riedel, Joseph E.↗

NASA NTRS2014

NEQAIRv14.0 Release Notes: Nonequilibrium and Equilibrium Radiative Transport Spectra Program

NEQAIR v14.0 is the first parallelized version of NEQAIR. Starting from the last version of the code that went through the internal software release process at NASA Ames (NEQAIR 2008), there have been significant updates to the physics in the code and the computational efficiency. NEQAIR v14.0 supersedes NEQAIR v13.2, v13.1 and the suite of NEQAIR2009 versions. These updates have predominantly been performed by Brett Cruden and Aaron Brandis from ERC Inc at NASA Ames Research Center in 2013 and 2014. A new naming convention is being adopted with this current release. The current and future versions of the code will be named NEQAIR vY.X. The Y will refer to a major release increment. Minor revisions and update releases will involve incrementing X. This is to keep NEQAIR more in line with common software release practices. NEQAIR v14.0 is a standalone software tool for line-by-line spectral computation of radiative intensities and/or radiative heat flux, with one-dimensional transport of radiation. In order to accomplish this, NEQAIR v14.0, as in previous versions, requires the specification of distances (in cm), temperatures (in K) and number densities (in parts/cc) of constituent species along lines of sight. Therefore, it is assumed that flow quantities have been extracted from flow fields computed using other tools, such as CFD codes like DPLR or LAURA, and that lines of sight have been constructed and written out in the format required by NEQAIR v14.0. There are two principal modes for running NEQAIR v14.0. In the first mode NEQAIR v14.0 is used as a tool for creating synthetic spectra of any desired resolution (including convolution with a specified instrument/slit function). The first mode is typically exercised in simulating/interpreting spectroscopic measurements of different sources (e.g. shock tube data, plasma torches, etc.). In the second mode, NEQAIR v14.0 is used as a radiative heat flux prediction tool for flight projects. Correspondingly, NEQAIR has also been used to simulate the radiance measured on previous flight missions. This report summarizes the database updates, corrections that have been made to the code, changes to input files, parallelization, the current usage recommendations, including test cases, and an indication of the performance enhancements achieved.

Radiation Solver↗

NASA NTRS2019

NEQAIR v15.0 Release Notes: Nonequilibrium and Equilibrium Radiative Transport and Spectra Program

NEQAIR v15.0 provides the first steps to improved coupling between NEQAIR and the DPLR CFD code, which will be fully realized in v15.1. The plan is to release NEQAIR v15.1 and DPLR 4.05 at the same time. The improvements implemented in NEQAIR v15.0 have focused on improving stability, solution robustness, usability and providing different options for running the code. It is also the first version of the code to have a new input file and line of sight format since 2009. Backward compatibility with previous formats of the input files (neqair.inp and LOS.dat) has also been provided. NEQAIR v15.0 supersedes the prerelease of this version, as well as NEQAIR v14.0, v13.2, v13.1 and the suite of NEQAIR2009 versions. These updates have predominantly been performed by Brett Cruden and Aaron Brandis from AMA Inc at NASA Ames Research Center between 2016 and 2018. NEQAIR v15.0 is a standalone software tool for line-by-line spectral computation of radiative intensities and/or radiative heat flux, with one-dimensional transport of radiation. In order to accomplish this, NEQAIR v15.0, as in previous versions, requires the specification of distances (in cm), temperatures (in K) and number densities (in parts/cc) of constituent species along lines of sight. Therefore, it is assumed that flow quantities have been extracted from flow fields computed using other tools, such as CFD codes like DPLR or LAURA, and that lines of sight have been constructed and written out in the format required by NEQAIR v15.0. There are two principal modes for running NEQAIR v15.0. In the first mode NEQAIR v15.0 is used as a tool for creating synthetic spectra of any desired resolution (including convolution with a specified instrument/slit function). The first mode is typically exercised in simulating/interpreting spectroscopic measurements of different sources (e.g. shock tube data, plasma torches, etc.). In the second mode, NEQAIR v15.0 is used as a radiative heat flux prediction tool for flight projects. Correspondingly, NEQAIR has also been used to simulate the radiance measured on previous flight missions. This report summarizes the database updates, corrections that have been made to the code, changes to input files, parallelization, the current usage recommendations, including test cases, and an indication of the performance enhancements achieved.

Brandis, Aaron M.↗