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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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NASA NTRS1992

NASA in the 21st century: A vision of greatness

Notions of greatness are discussed that have guided NASA in the past, values are presented that might be delivered by NASA in the future, and the the skills required for NASA to execute a vision of greatness are examined. Three possible patterns of space development by NASA are reviewed: (1) a mission to protect the ecology of the Earth; (2) the engineering of the technologies critical to space transportation and a healthy, productive life in space; and (3) the management of a major nonterrestrial resource project. Potential sources of funds are discussed along with opportunities for sustainable collaboration, and the life cycle of NASA's funding responsibility for its space development program.

Murphy, Kathleen J.↗

NASA NTRS1995

CFD-Based Design Optimization Tool Developed for Subsonic Inlet

The traditional approach to the design of engine inlets for commercial transport aircraft is a tedious process that ends with a less-than-optimum design. With the advent of high-speed computers and the availability of more accurate and reliable computational fluid dynamics (CFD) solvers, numerical optimization processes can effectively be used to design an aerodynamic inlet lip that enhances engine performance. The designers' experience at Boeing Corporation showed that for a peak Mach number on the inlet surface beyond some upper limit, the performance of the engine degrades excessively. Thus, our objective was to optimize efficiency (minimize the peak Mach number) at maximum cruise without compromising performance at other operating conditions. Using a CFD code NPARC, the NASA Lewis Research Center, in collaboration with Boeing, developed an integrated procedure at Lewis to find the optimum shape of a subsonic inlet lip and a numerical optimization code, ADS. We used a GRAPE-based three-dimensional grid generator to help automate the optimization procedure. The inlet lip shape at the crown and the keel was described as a superellipse, and the superellipse exponents and radii ratios were considered as design variables. Three operating conditions: cruise, takeoff, and rolling takeoff, were considered in this study. Three-dimensional Euler computations were carried out to obtain the flow field. At the initial design, the peak Mach numbers for maximum cruise, takeoff, and rolling takeoff conditions were 0.88, 1.772, and 1.61, respectively. The acceptable upper limits on the takeoff and rolling takeoff Mach numbers were 1.55 and 1.45. Since the initial design provided by Boeing was found to be optimum with respect to the maximum cruise condition, the sum of the peak Mach numbers at takeoff and rolling takeoff were minimized in the current study while the maximum cruise Mach number was constrained to be close to that at the existing design. With this objective, the optimum design satisfied the upper limits at takeoff and rolling takeoff while retaining the desirable cruise performance. Further studies are being conducted to include static and cross-wind operating conditions in the design optimization procedure. This work was carried out in collaboration with Dr. E.S. Reddy of NYMA, Inc.

Source record↗

NASA NTRS2011

NASA TEERM Hexavalent Chrome Alternatives Projects

This slide presentation reviews the NASA project to select an alternative to hexavalent chrome in the aerospace industry. Included is a recent historic testing and research that the Agency has performed on (1) the external tank, (2) the shuttle orbiter, (3) the Shuttle Rocket Booster, and (4) the Space Shuttle Main Engine. Other related Technology Evaluation for Environmental Risk Mitigation (TEERM) projects are reviewed. The Phase I process of the project performed testing of alternatives the results are shown in a chart for different coating systems. International collaboration was also reviewed. Phase II involves further testing of pretreatment and primers for 6 and 12 months of exposure to conditions at Launch Pad and the beach. Further test were performed to characterize the life cycle corrosion of the space vehicles. A new task is described as a joint project with the Department of Defense to identify a Hex Chrome Free Coatings for Electronics.

Kessel, Kurt↗

NASA NTRS2014

9-Ft By 7-Ft Supersonic Wind Tunnel Nozzle Improvement Study

Engineers at the Unitary Plan Wind Tunnel at NASA Ames Research Center have recently embarked on a project focused on improving flow quality and tunnel capabilities in the 9-ft by 7-ft supersonic wind tunnel. Collaborating with Jacobs Tech Group, the project has explored potential improvements to the nozzle design using computational fluid dynamics. Preliminary predictions suggest changes to the nozzle design could significantly improve flow quality at the lower operating range (M1.5-1.8), however potential improvements in the upper operating range have yet to be realized.

Wind Tunnel Testing↗

NASA NTRS2024

The NASA Orbital Debris Program Office - In Service of Space Safety

Since the NASA Orbital Debris Program Office’s (ODPO) founding in 1979 at the Johnson Space Center in Houston, Texas, it has been at the forefront of orbital debris research, modeling, and policy development. The ODPO has worked in collaboration with NASA and other U.S. government missions since the 1980s to mitigate the growth of the orbital debris environment and protect the population of the Earth. Two main products from the ODPO, the Orbital Debris Engineering Model (ORDEM) and the Debris Assessment Software (DAS), are frequently among the top three most-downloaded software packages from the NASA Software Catalog. These products are provided free of charge to the public in furtherance of the goal to ensure that new space missions, in compliance with NASA’s orbital debris mitigation requirements, are developed, operated, and disposed of responsibly. In addition to these external-facing software tools, the ODPO maintains high-fidelity internal tools for reentry simulation (the Object Reentry Survival Analysis Tool, ORSAT), short-term risk assessment for robotic and human spaceflight missions (the Satellite Breakup Risk Assessment Module, SBRAM), among others. Using data from the ORDEM model, as well as using the Meteoroid Environment Model (MEM) developed by the Meteoroid Environment Office (MEO) at NASA’s Marshall Space Flight Center, the Hypervelocity Impact Technology (HVIT) team uses the BUMPER code to assess penetration risk to space vehicles in Earth orbit and beyond. This paper will discuss the services that the ODPO and HVIT provide, from mission concept development through end-of-mission, for NASA-related and commercial missions.

Chris Ostrom↗

NASA NTRSDate not supplied

Supercooled Large Droplet Ice Formations from Flight Research

This presentation shows ice formations resulting from research flights in supercooled large droplet conditions (SLD) using NASA’s Twin Otter research aircraft. The flight research was part of a 3-year collaboration between NASA, the Federal Aviation Administration, and the National Center for Atmospheric Research. SLD conditions were occasionally encountered in the flight testing and those results are reported herein. The presentation was part of a SLD Engineering Tools Development Workshop in 2004 and is being routed through STRIVES retroactively for public dissemination on NTRS.

Twin Otter↗

DOE OSTI2025

BESS Digital Assurance, Supply Chain Risk Management, and Emerging Regulation Session One - Abridged

The TADA BESS Supply Chain Workshops are designed to equip participants with the knowledge and tools necessary to address the evolving challenges at the intersection of battery energy storage systems (BESS), cybersecurity, and supply chain vulnerabilities. The workshops emphasize the application of Cyber-Informed Engineering (CIE) principles using INL’s procurement guide and the CIE-BAT tool. Attendees will develop risk-based security strategies and actionable compliance roadmaps tailored to their BESS projects. Additionally, the program fosters a collaborative network of practitioners and provides guidance on navigating emerging regulatory requirements, including FEOC rules under the OBBB framework, to assess and enhance organizational readiness. This is Session 1 of 3.

25 - ENERGY STORAGE↗

DOE OSTI2025

BESS Digital Assurance, Supply Chain Risk Management, and Emerging Regulation Session Two

25 - ENERGY STORAGE↗

DOE OSTI2025

BESS Digital Assurance, Supply Chain Risk Management, and Emerging Regulation Session One

25 - ENERGY STORAGE↗

DOE OSTI2022

Research Software Engineering at Oak Ridge National Laboratory

Research software engineers (RSE) play a vital role in scientific discoveries worldwide. They lead the core development of the applications, libraries, and tools that enable today’s supercomputers to process the vast volumes of data generated from the world’s most extensive and complicated scientific instruments and facilities. This article describes the mission, culture, and practices of RSE teams at Oak Ridge National Laboratory (ORNL), including their team dynamics and composition, work ethics, standard practices, and ever-evolving skill sets vital to pursuing scientific innovations and implementing novel ideas. We describe the lessons learned from specific activities that contribute to shaping the identity and growth of RSE roles at ORNL. Lastly, we provide our view for the near future on effective strategies for establishing, leading, and nurturing RSE teams and building a thriving community in collaboration with science stakeholders.

42 ENGINEERING↗

NASA NTRS2016

Solar System Exploration Research Virtual Institute: Year Three Annual Report 2016

NASA's Solar System Exploration Research Virtual Institute (SSERVI) is pleased to present the 2016 Annual Report. Each year brings new scientific discoveries, technological breakthroughs, and collaborations. The integration of basic research and development, industry and academic partnerships, plus the leveraging of existing technologies, has further opened a scientific window into human exploration. SSERVI sponsorship by the NASA Science Mission Directorate (SMD) and Human Exploration and Operations Mission Directorate (HEOMD) continues to enable the exchange of insights between the human exploration and space science communities, paving a clearer path for future space exploration. SSERVI provides a unique environment for scientists and engineers to interact within multidisciplinary research teams. As a virtual institute, the best teaming arrangements can be made irrespective of the geographical location of individuals or laboratory facilities. The interdisciplinary science that ensues from virtual and in-person interactions, both within the teams and across team lines, provides answers to questions that many times cannot be foreseen. Much of this research would not be accomplished except for the catalyzing, collaborative environment enabled by SSERVI. The SSERVI Central Office, located at NASA Ames Research Center in Silicon Valley, California, provides the leadership, guidance and technical support that steers the virtual institute. At the start of 2016, our institute had nine U.S. teams, each mid-way through their five-year funding cycle, plus nine international partnerships. However, by the end of the year we were well into the selection of four new domestic teams, selected through NASA's Cooperative Agreement Notice (CAN) process, and a new international partnership. Understanding that human and robotic exploration is most successful as an international endeavor, international partnerships collaborate with SSERVI domestic teams on a no-exchange of funds basis, but they bring a richness to the institute that is priceless. The international partner teams interact with the domestic teams in a number of ways, including sharing students, scientific insights, and access to facilities. We are proud to introduce our newest partnership with the Astrophysics and Planetology Research Institute (IRAP) in Toulouse, France. In 2016, Principal Investigator Dr. Patrick Pinet assembled a group of French researchers who will contribute scientific and technological expertise related to SSERVI research. SSERVI's domestic teams compete for five-year funding opportunities through proposals to a NASA CAN every few years. Having overlapping proposal selection cycles allows SSERVI to be more responsive to any change in direction NASA might experience, while providing operational continuity for the institute. Allowing new teams to blend with the more seasoned teams preserves corporate memory and expands the realm of collaborative possibilities. A key component of SSERVI's mission is to grow and maintain an integrated research community focused on questions related to the Moon, Near-Earth asteroids, and the moons of Mars. The strong community response to CAN-2 demonstrated the health of that effort. NASA Headquarters conducted the peer-review of 22 proposals early in 2017 and, based on recommendations from the SSERVI Central Office and NASA SSERVI program officers, the NASA selecting officials determined the new teams in the spring of 2017. We are pleased to welcome the CAN-2 teams into the institute, and look forward to the collaborations that will develop with the current teams. The new teams are: The Network for Exploration and Space Science (NESS) team (Principal Investigator (PI) Prof. Jack Burns/U. Colorado); the Exploration Science Pathfinder Research for Enhancing Solar System Observations (ESPRESSO) team (PI Dr. Alex Parker/Southwest Research Institute); the Toolbox for Research and Exploration (TREX) team (PI Dr. Amanda Hendrix/ Planetary Science Institute); and the Radiation Effects on Volatiles and Exploration of Asteroids & Lunar Surfaces (REVEALS) team (PI Prof. Thomas Orlando/ Georgia Institute of Technology). In this report, you will find an overview of the 2016 leadership activities of the SSERVI Central Office, reports prepared by the U.S. teams from CAN-1, and achievements from several of the SSERVI international partners. Reflecting on the past year's discoveries and advancements serves as a potent reminder that there is still a great deal to learn about NASA's target destinations. Innovation in the way we access, sample, measure, visualize, and assess our target destinations is needed for further discovery. At the same time, let us celebrate how far we have come, and strongly encourage a new generation that will make the most of future opportunities.

Pendleton, Yvonne↗

DOE OSTI2012

Using an operator training simulator in the undergraduate chemical engineering curriculim

An operator training simulator (OTS) is to the chemical engineer what a flight simulator is to the aerospace engineer. The basis of an OTS is a high-fidelity dynamic model of a chemical process that allows an engineer to simulate start-up, shut-down, and normal operation. It can also be used to test the skill and ability of an engineer or operator to respond and control some unforeseen situation(s) through the use of programmed malfunctions. West Virginia University (WVU) is a member of the National Energy Technology Laboratory’s Regional University Alliance (NETL-RUA). Working through the NETL-RUA, the authors have spent the last four years collaborating on the development of a high-fidelity OTS for an Integrated Gasification Combined Cycle (IGCC) power plant with CO{sub 2} capture that is the cornerstone of the AVESTARTM (Advanced Virtual Energy Simulation Training And Research) Center with sister facilities at NETL and WVU in Morgantown, WV. This OTS is capable of real-time dynamic simulation of IGCC plant operation, including start-up, shut-down, and power demand load following. The dynamic simulator and its human machine interfaces (HMIs) are based on the DYNSIM and InTouch software, respectively, from Invensys Operations Management. The purpose of this presentation is to discuss the authors’ experiences in using this sophisticated dynamic simulation-based OTS as a hands-on teaching tool in the undergraduate chemical engineering curriculum. At present, the OTS has been used in two separate courses: a new process simulation course and a traditional process control course. In the process simulation course, concepts of steady-state and dynamic simulations were covered prior to exposing the students to the OTS. Moreover, digital logic and the concept of equipment requiring one or more permissive states to be enabled prior to successful operation were also covered. Students were briefed about start-up procedures and the importance of following a predetermined sequence of actions in order to start-up the plant successfully. Student experience with the dynamic simulator consisted of a six-hour training session in which the Claus sulfur capture unit of the IGCC plant was started up. The students were able to operate the simulator through the InTouch-based HMI displays and study and understand the underlying dynamic modeling approach used in the DYNSIM-based simulator. The concepts learned during the training sessions were further reinforced when students developed their own DYNSIM models for a chemical process and wrote a detailed start-up procedure. In the process control course, students learned how the plant responds dynamically to changes in the manipulated inputs, as well as how the control system impacts plant performance, stability, robustness and disturbance rejection characteristics. The OTS provided the opportunity to study the dynamics of complicated, “real-life” process plants consisting of hundreds of pieces of equipment. Students implemented ideal forcing functions, tracked the time-delay through the entire plant, studied the response of open-loop unstable systems, and learned “good practices” in control system design by taking into account the real-world events where significant deviations from the “ideal” or “expected” response can occur. The theory of closed-loop stability was reinforced by implementing limiting proportional gain for stability limits of real plants. Finally, students were divided into several groups where each group was tasked to control a section of the plant within a set of operating limits in the face of disturbances and simulated process faults. At the end of this test, they suggested ways to improve the control system performance based on the theory they learned in class and the hands-on experience they earned while working on the OTS.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Evaluation of Engineered Barrier Systems (FY19 Report)

This report describes research and development (R&D) activities conducted during fiscal year 2019 (FY19) specifically related to the Engineered Barrier System (EBS) R&D Work Package in the Spent Fuel and Waste Science and Technology (SFWST) Campaign supported by the United States (U.S.) Department of Eneregy (DOE). The R&D activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. A primary goal is to advance the development of process models that can be implemented directly within the Genreric Disposal System Analysis (GDSA) platform or that can contribute to the safety case in some manner such as building confidence, providing further insight into the processes being modeled, establishing better constraints on barrier performance, etc.The FY19 EBS activities involved not only modeling and analysis work, but experimental work as well. The report documents the FY19 progress made in seven different research areas as follows: (1) thermal analysis for the disposal of dual purpose canisters (DPCs) in sedimentary host rock using the semianalytical method, (2) tetravalent uranium solubility and speciation, (3) modeling of high temperature, thermal-hydrologic-mechanical-chemical (THMC) coupled processes, (4) integration of coupled thermalhydrologic- chemical (THC) model with GDSA using a Reduced-Order Model, (5) studying chemical controls on montmorillonite structure and swelling pressure, (6) transmission x-ray microscope for in-situ nanotomography of bentonite and shale, and (7) in-situ electrochemical testing of uranium dioxide under anoxic conditions. The R&D team consisted of subject matter experts from Sandia National Laboratories, Lawrence Berkeley National Laboratory (LBNL), Los Alamos National Laboratory (LANL), Pacific Northwest National Laboratory (PNNL), the Bureau de Recherches Géologiques et Minières (BRGM), the University of California Berkeley, and Mississippi State University. In addition, the EBS R&D work leverages international collaborations to ensure that the DOE program is active and abreast of the latest advances in nuclear waste disposal. For example, the FY19 work on modeling coupled THMC processes at high temperatures relied on the bentonite properties from the Full-scale Engineered Barrier EXperiment (FEBEX) Field Test conducted at the Grimsel Test Site in Switzerland. Overall, significant progress has been made in FY19 towards developing the modeling tools and experimental capabilities needed to investigate the performance of EBS materials and the associated interactions in the drift and the surrounding near-field environment under a variety of conditions including high temperature regimes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2012

Lower Columbia River and Estuary Ecosystem Restoration Program Reference Site Study: 2011 Restoration Analysis (Final Report)

The Reference Site (RS) study is part of the research, monitoring, and evaluation (RME) effort developed by the Action Agencies (Bonneville Power Administration [BPA], U.S. Army Corps of Engineers, Portland District [USACE], and U.S. Bureau of Reclamation) in response to Federal Columbia River Power System (FCRPS) Biological Opinions (BiOp). While the RS study was initiated in 2007, data have been collected at relatively undisturbed reference wetland sites in the LCRE by PNNL and collaborators since 2005. These data on habitat structural metrics were previously summarized to provide baseline characterization of 51 wetlands throughout the estuarine and tidal freshwater portions of the 235-km LCRE; however, further analysis of these data has been limited. Therefore, in 2011, we conducted additional analyses of existing field data previously collected for the Columbia Estuary Ecosystem Restoration Program (CEERP) - including data collected by PNNL and others - to help inform the multi-agency restoration planning and ecosystem management work underway in the LCRE.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

The Institute for Sustained Performance, Energy, and Resilience Final Project Report

Over the course of the five years of the Scientific Discovery through Advanced Computation (SciDAC-3) program, computational scientists working on behalf of the Department of Energy's Office of Science (DOE SC) exploited a new generation of petascale computing resources to make previously inaccessible discoveries in a broad range of disciplines including physics, chemistry, and materials science. The computing systems underpinning this work increased in performance potential from tens to hundreds of PFlop/s, but in the process evolving significantly from architectures in 2011, when SciDAC-3 began. Although Moore's law continues unabated, the end of Dennard scaling has necessitated a fundamental shift in computer architecture focused on power efficiency. To that end, processors are increasingly varied as they strive to satisfy performance, productivity, reliability, and energy efficiency in the face of divergent computational requirements. The diversity among these machines presents a number of challenges to merely porting today's scientific applications, much less achieving good performance. Therefore, at the beginning of SciDAC-3, USC and its collaborators anticipated that both vastly increased scale (e.g., more chips, more cores per chip, wider SIMD) and heterogeneity would exacerbate performance optimization challenges while simultaneously promoting the issues of energy and heterogeneity will exacerbate performance optimization challenges while simultaneously promoting the issues of energy consumption and resilience to the forefront. To ensure that DOE's computational scientists could successfully exploit emerging high performance computing (HPC) systems, DOE SC’s Advanced Scientific Computing Research Program (ASCR) funded the SciDAC-3 Institute for Sustained Performance, Energy, and Resilience (SUPER). Led by USC, this was a broadly based project with expertise in compilers and system tools, performance engineering, energy management, and resilience. SUPER followed the successful model developed in the previous SciDAC-2 Performance Engineering Research Institute (PERI) of leveraging the research investments DOE and others have made and integrating the results to create new capabilities beyond the reach of any one group. To accomplish this, SUPER was organized into multi-institution teams conducting the research activities in performance portability, energy efficiency, exascale resilience, and overall optimization. SUPER researchers also collaborated with other SciDAC-3 institutes, 13 of the 19 Scientific Computation Application Partnerships (SAP), as well as the broader DOE computational sciences community. These collaborations both focused our research on the real challenges facing petascale scientific computing as well as ensured the broad and immediate impact of the results of our research.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2018

Initial Criticality Assessments to Guide FMEAs on Rocket Engine Hot Fire Testing

Presented is an explanation of the use of the Initial Criticality Assessment (ICA) technique, a triage process for prioritizing required Failure Modes and Effects Analysis (FMEAs), for the European Service Module's main propulsion system's hot-fire test bed at White Sands New Mexico. Rather than instinctively performing many FMEAs of subsystems, or one large system level FMEA where every subcomponent is analyzed, the ICA guided an informed analysis of only the hardware that had a large impact to hazards. The low criticality hardware was documented via the ICA and no FMEA was performed; the work could then focus on the high criticality hardware. Thus a savings of Program resources was achieved. The experiences gained in creating these ICAs for this international collaborative project confirmed that the need for continuous communication across the technical teams is one of the greatest areas of emphasis. The European Space Agency (ESA) is developing the European Service Module (ESM), with its primary contractor, Airbus Defence and Space in Germany, for delivery to the National Aeronautics and Space Administration (NASA). The module will be equipped with a total of 21 engines to support NASA’s Orion spacecraft: one U.S. Space Shuttle Orbital Maneuvering System-Engine (OMS-E), eight auxiliary thrusters and 12 smaller RCS (Reaction Control System) thrusters. The main ESM propulsion system, used for large translational maneuvers, consists of one OMS-E... To qualify the design of the ESM propulsion subsystem (PSS) an all-steel Propulsion Qualification Module (PQM) structure is used to test the propulsion systems on Orion, including “hot firing” of the OMS engine, thrusters, and RCS. The PQM has been developed as a hot-fire test bed to be tested at the NASA White Sands Test Facility (WSTF). One of the objectives of the testing is to assure that the OMS-E can be safely operated with the PQM. Testing will also demonstrate that the PQM can set the proper upstream pressures and temperatures for the OMS-E to operate nominally given the PQM has never been tested in hot-fire operation with OMS-E before. In order to safely conduct the test campaign, hardware such as the engine subassembly, fluid feed lines, valves, electrical power lines, instrumentation, stiff links, installation Ground Support Equipment (GSE), and diffuser [whose objectives are to collect the exhaust of the OMS-E to actively cool down the exhaust gases, reduce thermal exchanges, and create a vacuum at OMS-E level before igniting], had to be analyzed for any hazards and failure modes.

Fault Tolerance↗

DOE OSTI2019

R&D and Implementation Outcomes from the U.S.-India Bilateral Center for Building Energy Research and Development Program

This paper explores the role of international partnerships to facilitate low-energy building design, construction, and operations. We present the strategic approach, joint research and development outcomes, and implementation activities of a unique U.S.-India program on buildings energy efficiency, the Center for Building Energy Research and Development. We discuss the collaboration successes in both countries despite their dissimilar building contexts, implementation challenges and opportunities. We highlight a range of R&D outcomes, such as novel tools and technologies developed and tested by the joint teams, with their technical energy savings potential, as well as results of capacity building and technology demonstrations. A deep-dive into key new scientific methods around building energy monitoring and benchmarking that could have a significant impact on high-performance of buildings in both countries is also provided. Finally, in addition to joint R&D successes, pathways to deployment, and lessons learned are discussed as key takeaways.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)

The capabilities of current computer simulations provide a unique opportunity to model small-angle scattering (SAS) data at the atomistic level, and to include other structural constraints ranging from molecular and atomistic energetics to crystallography, electron microscopy and NMR. This extends the capabilities of solution scattering and provides deeper insights into the physics and chemistry of the systems studied. Realizing this potential, however, requires integrating the experimental data with a new generation of modelling software. To achieve this, the CCP-SAS collaboration (http://www.ccpsas.org/) is developing open-source, high-throughput and user-friendly software for the atomistic and coarse-grained molecular modelling of scattering data. Robust state-of-the-art molecular simulation engines and molecular dynamics and Monte Carlo force fields provide constraints to the solution structure inferred from the small-angle scattering data, which incorporates the known physical chemistry of the system. The implementation of this software suite involves a tiered approach in which GenApp provides the deployment infrastructure for running applications on both standard and high-performance computing hardware, and SASSIE provides a workflow framework into which modules can be plugged to prepare structures, carry out simulations, calculate theoretical scattering data and compare results with experimental data. GenApp produces the accessible web-based front end termed SASSIE-web , and GenApp and SASSIE also make community SAS codes available. Applications are illustrated by case studies: (i) inter-domain flexibility in two- to six-domain proteins as exemplified by HIV-1 Gag, MASP and ubiquitin; (ii) the hinge conformation in human IgG2 and IgA1 antibodies; (iii) the complex formed between a hexameric protein Hfq and mRNA; and (iv) synthetic `bottlebrush' polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗