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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

An optimization-based strategy for peridynamic-FEM coupling and for the prescription of nonlocal boundary conditions

We develop and analyze an optimization-based method for the coupling of a static peridynamic (PD) model and a static classical elasticity model. The approach formulates the coupling as a control problem in which the states are the solutions of the PD and classical equations, the objective is to minimize their mismatch on an overlap of the PD and classical domains, and the controls are virtual volume constraints and boundary conditions applied at the local-nonlocal interface. Our numerical tests performed on three-dimensional geometries illustrate the consistency and accuracy of our method, its numerical convergence, and its applicability to realistic engineering geometries. We demonstrate the coupling strategy as a means to reduce computational expense by confining the nonlocal model to a subdomain of interest, and as a means to transmit local (e.g., traction) boundary conditions applied at a surface to a nonlocal model in the bulk of the domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Initial Simulations of Empty Room Collapse and Reconsolidation at the Waste Isolation Pilot Plant

The Waste Isolation Pilot Plant (WIPP) is a geologic repository for defense-related nuclear waste. If left undisturbed, the virtually impermeable rock salt surrounding the repository will isolate the nuclear waste from the biosphere. If humans accidentally intrude into the repository in the future, then the likelihood of a radionuclide release to the biosphere will depend significantly on the porosity and permeability of the repository itself. Room ceilings and walls at the WIPP tend to collapse over time, causing rubble piles to form on floors of empty rooms. The surrounding rock formation will gradually compact these rubble piles until they eventually become solid salt, but the length of time for a rubble pile to reach a certain porosity and permeability is unknown. This report details the first efforts to build models to predict the porosity and permeability evolution of an empty room as it closes. Conventional geomechanical numerical methods would struggle to model empty room collapse and rubble pile consolidation, so three different meshless methods, the Immersed Isogeometric Analysis Meshfree, Reproducing Kernel Particle Method (RKPM), and the Conformal Reproducing Kernel method, were assessed. First, the meshless methods and the finite element method each simulated gradual room closure, without ceiling or wall collapse. All three methods produced equivalent room closure predictions with comparable computational speed. Second, the Immersed Isogeometric Analysis Meshfree method and RKPM simulated two-dimensional empty room collapse and rubble pile consolidation. Both methods successfully simulated large viscoplastic deformations, fracture, and rubble pile rearrangement to produce qualitatively realistic results. In addition to geomechanical simulations, the flow channels in damaged salt and crushed salt were measured using micro-computed tomography, and input into a computational fluid dynamics simulation to predict the salt's permeability. Although room for improvement exists, the current simulation approaches appear promising.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1992

Numerical simulation of conservation laws

A new numerical framework for solving conservation laws is being developed. This new approach differs substantially from the well established methods, i.e., finite difference, finite volume, finite element and spectral methods, in both concept and methodology. The key features of the current scheme include: (1) direct discretization of the integral forms of conservation laws, (2) treating space and time on the same footing, (3) flux conservation in space and time, and (4) unified treatment of the convection and diffusion fluxes. The model equation considered in the initial study is the standard one dimensional unsteady constant-coefficient convection-diffusion equation. In a stability study, it is shown that the principal and spurious amplification factors of the current scheme, respectively, are structurally similar to those of the leapfrog/DuFort-Frankel scheme. As a result, the current scheme has no numerical diffusion in the special case of pure convection and is unconditionally stable in the special case of pure diffusion. Assuming smooth initial data, it will be shown theoretically and numerically that, by using an easily determined optimal time step, the accuracy of the current scheme may reach a level which is several orders of magnitude higher than that of the MacCormack scheme, with virtually identical operation count.

Chang, Sin-Chung↗
DOE OSTI2023

Virtual Engineering of Low-Temperature Conversion

In this work, we present the development of an overarching software framework and supporting multiphysics models to simulate the end-to-end process of biomass conversion. This virtual engineering (VE) software is designed with the goal of accelerating research and development and reducing risk for market-relevant biomass conversion processes. We currently support multiple models, computing paradigms, and fidelities representing the steps of feedstock pretreatment, enzymatic hydrolysis, and bioconversion. Although this VE approach was developed to support a biomass workflow, we have designed each component in a way that allows us to easily support new domains, unit models, and feedstocks. We begin by presenting the user-facing aspects of the VE software and highlight how simulated elements are defined and linked by VE functions. We then present an overview of the high-fidelity computational fluid dynamics (CFD) models developed to support our target domain before segueing into our efforts to develop accurate and fast surrogate models, capturing the salient outcomes from the CFD simulations in a significantly less computationally demanding manner. We then present how VE calculations interface with a commercial techno-economic analysis software, Aspen Plus. We conclude by presenting VE case studies that leverage these methods and discuss how our methods can be extended to support a wide variety of accelerated biofuel commercialization pathways in the future.

biofuel↗
DOE OSTI2026

Inertia estimation for power grids: A review of methods, challenges, and future prospects

The electric power grid is undergoing a significant transformation, shifting from traditional synchronous generators to inverter-based resources (IBRs) such as solar photovoltaics, wind turbines, and energy storage systems. This evolution leads to a reduction in system inertia, a critical attribute for maintaining frequency stability in response to disturbances. Consequently, the ability to monitor and estimate system inertia has become increasingly essential. This paper provides a comprehensive review of existing inertia estimation methodologies, analyzing them from multiple perspectives, including the types of data utilized, underlying estimation principles, operational modes, and system-wide applicability. A comparative summary table is included to distill commonalities and key characteristics across various studies. In addition, the paper examines practical implementations of inertia estimation across several major power systems worldwide, including the U.S. interconnections, the Nordic power system, and the U.K. grid. Key challenges are identified, particularly in estimating contributions from virtual inertia sources and load-induced inertia in increasingly converter-dominated networks. To address these emerging challenges, the paper proposes an integrated framework for real-time inertia estimation and monitoring. This framework encompasses critical components such as data acquisition, inertia estimation from both synchronous and non-synchronous sources, load-induced effects, optimization techniques, forecasting, and virtual inertia scheduling. Collectively, these elements enable dynamic, system-wide monitoring and adaptive control of grid inertia.

Inertia estimation↗
NASA NTRS2008

Intelligent Integrated Health Management for a System of Systems

An intelligent integrated health management system (IIHMS) incorporates major improvements over prior such systems. The particular IIHMS is implemented for any system defined as a hierarchical distributed network of intelligent elements (HDNIE), comprising primarily: (1) an architecture (Figure 1), (2) intelligent elements, (3) a conceptual framework and taxonomy (Figure 2), and (4) and ontology that defines standards and protocols. Some definitions of terms are prerequisite to a further brief description of this innovation: A system-of-systems (SoS) is an engineering system that comprises multiple subsystems (e.g., a system of multiple possibly interacting flow subsystems that include pumps, valves, tanks, ducts, sensors, and the like); 'Intelligent' is used here in the sense of artificial intelligence. An intelligent element may be physical or virtual, it is network enabled, and it is able to manage data, information, and knowledge (DIaK) focused on determining its condition in the context of the entire SoS; As used here, 'health' signifies the functionality and/or structural integrity of an engineering system, subsystem, or process (leading to determination of the health of components); 'Process' can signify either a physical process in the usual sense of the word or an element into which functionally related sensors are grouped; 'Element' can signify a component (e.g., an actuator, a valve), a process, a controller, an actuator, a subsystem, or a system; The term Integrated System Health Management (ISHM) is used to describe a capability that focuses on determining the condition (health) of every element in a complex system (detect anomalies, diagnose causes, prognosis of future anomalies), and provide data, information, and knowledge (DIaK) not just data to control systems for safe and effective operation. A major novel aspect of the present development is the concept of intelligent integration. The purpose of intelligent integration, as defined and implemented in the present IIHMS, is to enable automated analysis of physical phenomena in imitation of human reasoning, including the use of qualitative methods. Intelligent integration is said to occur in a system in which all elements are intelligent and can acquire, maintain, and share knowledge and information. In the HDNIE of the present IIHMS, an SoS is represented as being operationally organized in a hierarchical-distributed format. The elements of the SoS are considered to be intelligent in that they determine their own conditions within an integrated scheme that involves consideration of data, information, knowledge bases, and methods that reside in all elements of the system. The conceptual framework of the HDNIE and the methodologies of implementing it enable the flow of information and knowledge among the elements so as to make possible the determination of the condition of each element. The necessary information and knowledge is made available to each affected element at the desired time, satisfying a need to prevent information overload while providing context-sensitive information at the proper level of detail. Provision of high-quality data is a central goal in designing this or any IIHMS. In pursuit of this goal, functionally related sensors are logically assigned to groups denoted processes. An aggregate of processes is considered to form a system. Alternatively or in addition to what has been said thus far, the HDNIE of this IIHMS can be regarded as consisting of a framework containing object models that encapsulate all elements of the system, their individual and relational knowledge bases, generic methods and procedures based on models of the applicable physics, and communication processes (Figure 2). The framework enables implementation of a paradigm inspired by how expert operators monitor the health of systems with the help of (1) DIaK from various sources, (2) software tools that assist in rapid visualization of the condition of the system, (3) analical software tools that assist in reasoning about the condition, (4) sharing of information via network communication hardware and software, and (5) software tools that aid in making decisions to remedy unacceptable conditions or improve performance.

Smith, Harvey↗
NASA NTRS1994

New Developments in the Method of Space-Time Conservation Element and Solution Element-Applications to Two-Dimensional Time-Marching Problems

A new numerical discretization method for solving conservation laws is being developed. This new approach differs substantially in both concept and methodology from the well-established methods, i.e., finite difference, finite volume, finite element, and spectral methods. It is motivated by several important physical/numerical considerations and designed to avoid several key limitations of the above traditional methods. As a result of the above considerations, a set of key principles for the design of numerical schemes was put forth in a previous report. These principles were used to construct several numerical schemes that model a 1-D time-dependent convection-diffusion equation. These schemes were then extended to solve the time-dependent Euler and Navier-Stokes equations of a perfect gas. It was shown that the above schemes compared favorably with the traditional schemes in simplicity, generality, and accuracy. In this report, the 2-D versions of the above schemes, except the Navier-Stokes solver, are constructed using the same set of design principles. Their constructions are simplified greatly by the use of a nontraditional space-time mesh. Its use results in the simplest stencil possible, i.e., a tetrahedron in a 3-D space-time with a vertex at the upper time level and other three at the lower time level. Because of the similarity in their design, each of the present 2-D solvers virtually shares with its 1-D counterpart the same fundamental characteristics. Moreover, it is shown that the present Euler solver is capable of generating highly accurate solutions for a famous 2-D shock reflection problem. Specifically, both the incident and the reflected shocks can be resolved by a single data point without the presence of numerical oscillations near the discontinuity.

Chang, Sin-Chung↗
DOE OSTI2021

VERA-Grizzly Ex-Core Calculations: Watts Bar Unit 1 Cycles 1-2

The critical structures that comprise light-water reactor (LWR) nuclear power plants are subjected to operating environments that can challenge their integrity. Structures in close proximity to the reactor core, such as the reactor pressure vessel (RPV) and the biological shield wall, are subjected to high levels of radiation emanating from the core, as well as elevated temperatures. As the US fleet of operating LWRs ages, the effects of these operating environments on the integrity of these structures must be considered to ensure their continued safe operation. Extending the lifetime of commercial reactors and maintaining the aging reactor fleet require accurate prediction of the exposure of ex-core components to neutron and photon radiation. In particular, concrete degradation studies must be performed to evaluate the safety and long-term operation of reactors with lifetime extensions. The concrete reactor bioshield is important for providing radiological protection during operation and must last for the entire lifetime of the reactor. Recent interest in lifetime extensions furthers the need to accurately simulate concrete material degradation in the reactor bioshield. As a result of this need, the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has funded this study to couple its tools, Virtual Environment for Reactor Applications (VERA) and Grizzly. VERA allows users to set up models to calculate time-dependent and fully coupled solutions (with thermal feedback) for ex-core quantities of interest such as vessel and coupon fluence and detector responses for multiple statepoints and cycles. Grizzly is a finite-element application based on the Multiphysics Object Oriented Simulation Environment (MOOSE) framework that is used to enable aging materials calculations. This report highlights the work performed to calculate the fluence in the vessel and concrete for Watts Bar Nuclear Plant Unit 1 (WBN1) Cycles 1 and 2. The fluences obtained from VERA were successfully transferred to Grizzly using a Python script. Four simulations were run with Grizzly: (1) the Mazars model with the initial Young’s modulus being the instantaneous modulus, (2) the Mazars model with the initial Young’s modulus being the delayed modulus, (3) the Mazars model with the initial Young’s modulus being the delayed modulus with the addition of the effects of micro-damage caused by irradiation, and (4) the Mazars model with the initial Young’s modulus being the instantaneous modulus, and with the addition of micro-damage and creep. Details regarding the methods used to obtain the fluence and the statistical errors associated with the VERA Monte Carlo Shift calculations are discussed in greater detail in this report. The results obtained from the four Grizzly models are also presented in this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

The Dynamic Networks Experiments: Virtual Experiments to Quantify Gains in Nuclear Explosion Monitoring

We describe an ongoing series of virtual experiments conducted collaboratively by four United States National Laboratories: Sandia National Laboratories, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, and Pacific Northwest National Laboratory. These Dynamic Network Experiments (DNEs) provide an experimental framework to evaluate the potential impact of new research tools on nuclear explosion monitoring. The second DNE (DNE2), completed in 2024, exploited waveform data (seismic, infrasound, and electromagnetic) that was recorded by multi-modal sensors within and near the Nevada National Security Site and synthetic radionuclide signatures over multiple time periods. During the execution of DNE2, we processed and analyzed data through a multi-stage event processing pipeline that ingested raw data, performed quality control, detected signals, built events from these signals, located these events, and characterized the events’ source types and sizes. For each stage and over the entire event processing pipeline, we evaluated performance changes by comparing the performance of new data processing methods, models, and algorithms against a baseline. We also performed an additional execution phase to assess event processing pipeline function, speed, and efficiency against that of an expert analyst, including computational and manual efforts. Finally, we assessed the impact and effort of modern computing infrastructure on the monitoring pipeline. This paper describes key elements of the DNEs, from formulation through execution, as demonstrated in DNE2. The DNEs introduce several novel concepts to quantitatively measure the potential impact of new methods on explosion monitoring, including the collaborative design of multi-modal datasets, performance and logistical metrics, and integrated analyses.

42 ENGINEERING↗
NASA NTRS2012

Method to Enhance the Operation of an Optical Inspection Instrument Using Spatial Light Modulators

For many aspheric and freeform optical components, existing interferometric solutions require a custom computer-generated hologram (CGH) to characterize the part. The overall objective of this research is to develop hardware and a procedure to produce a combined, dynamic, Hartmann/ Digital Holographic interferometry inspection system for a wide range of advanced optical components, including aspheric and freeform optics. This new instrument would have greater versatility and dynamic range than currently available measurement systems. The method uses a spatial light modulator to pre-condition wavefronts for imaging, interferometry, and data processing to improve the resolution and versatility of an optical inspection instrument. Existing interferometers and Hartmann inspection systems have either too small a dynamic range or insufficient resolution to characterize conveniently unusual optical surfaces like aspherical and freeform optics. For interferometers, a specially produced, computer-generated holographic optical element is needed to transform the wavefront to within the range of the interferometer. A new hybrid wavefront sensor employs newly available spatial light modulators (SLMs) as programmable holographic optical elements (HOEs). The HOE is programmed to enable the same instrument to inspect an optical element in stages, first by a Hartmann measurement, which has a very large dynamic range but less resolution. The first measurement provides the information required to precondition a reference wave that avails the measurement process to the more precise phase shifting interferometry. The SLM preconditions a wavefront before it is used to inspect an optical component. This adds important features to an optical inspection system, enabling not just wavefront conditioning for null testing and dynamic range extension, but also the creation of hybrid measurement procedures. This, for example, allows the combination of dynamic digital holography and Hartmann sensing procedures to cover a virtually unlimited dynamic range with high resolution. Digital holography technology brings all of the power and benefits of digital holographic interferometry to the requirement, while Hartmann-type wavefront sensors bring deflectometry technologies to the solution. The SLM can be used to generate arbitrary wavefronts in one leg of the interferometer, thereby greatly simplifying its use and extending its range. The SLM can also be used to modify the system into a dynamic Shack-Hartmann system, which is useful for optical components with large amounts of slope. By integrating these capabilities into a single instrument, the system will have tremendous flexibility to measure a variety of optical shapes accurately.

Trolinger, James↗
NASA NTRS1996

Integration of the Shuttle RMS/CBM Positioning Virtual Environment Simulation

Constructing the International Space Station, or other structures, in space presents a number of problems. In particular, payload restrictions for the Space Shuttle and other launch mechanisms prohibit assembly of large space-based structures on Earth. Instead, a number of smaller modules must be boosted into orbit separately and then assembled to form the final structure. The assembly process is difficult, as docking interfaces such as Common Berthing Mechanisms (CBMS) must be precisely positioned relative to each other to be within the "capture envelope" (approximately +/- 1 inch and +/- 0.3 degrees from the nominal position) and attach properly. In the case of the Space Station, the docking mechanisms are to be positioned robotically by an astronaut using the 55-foot-long Remote Manipulator System (RMS) robot arm. Unfortunately, direct visual or video observation of the placement process is difficult or impossible in many scenarios. One method that has been tested for aligning the CBMs uses a boresighted camera mounted on one CBM to view a standard target on the opposing CBM. While this method might be sufficient to achieve proper positioning with considerable effort, it does not provide a high level of confidence that the mechanisms have been placed within capture range of each other. It also does nothing to address the risk of inadvertent contact between the CBMS, which could result in RMS control software errors. In general, constraining the operator to a single viewpoint with few, if any, depth cues makes the task much more difficult than it would be if the target could be viewed in three-dimensional space from various viewpoints. The actual work area could be viewed by an astronaut during EVA; however, it would be extremely impractical to have an astronaut control the RMS while spacewalking. On the other hand, a view of the RMS and CBMs to be positioned in a virtual environment aboard the Space Shuttle orbiter or Space Station could provide similar benefits more safely and conveniently with little additional cost. In order to render and view the RMS and CBMs in a virtual world, the position and orientation of the end effector in three-dimensional space must be known with a high degree of accuracy. A precision video alignment sensor has been developed which can determine the position and orientation of the controlled element relative to the target CBM within approximately one-sixteenth inch and 0.07 angular degrees. Such a sensor could replace or augment the boresighted camera mentioned above. The computer system used to render the virtual world and the position tracking systems which might be used to monitor the user's movements (in order to adjust the viewpoint in virtual space) are small enough to carry to orbit. Thus, such a system would be feasible for use in constructing structures in space.

Dumas, Joseph D.↗
DOE OSTI2024

Rancor-HUNTER: A Virtual Plant and Operator Environment for Predicting Human Performance

Advances in simulation capabilities to model physical systems have outpaced the development of simulations for humans using those physical systems. There is an argument that the infinite span of potential human behaviors inherently render human modeling more challenging than physical systems. Despite this challenge, the need for modeling humans interacting with these complex systems is paramount. As technologies have improved, many of the failure modes originating from the physical systems have been solved. This means the overall proportion of human errors has increased, such that it is not uncommon to be the primary driver of system failure in modern complex systems. Moreover, technologies such as automated systems may introduce emerging contexts that can cause new, unanticipated modes of human error. Therefore, it is now more important than ever to develop models of human behavior to realize overall system error reductions and achieve established safety margins. To support new and novel concepts of operations for the anticipated wave of advanced nuclear reactor deployments, human factors and human reliability analysis researchers need to develop advanced simulation-based approaches. This talk presents a simulation environment suitable to both collect data and then perform Monte Carlo simulations to evaluate human performance and develop better models of human behavior. Specifically, the Rancor Microworld Simulator models a complex energy production system in a simplified manner. Rancor includes computer-based procedures, which serve as a framework to automatically classify human behaviors without manual, subjective experimenter coding during scenarios. This method supports a detailed level of analysis at the task level. It is feasible for collecting large sample sizes required to develop quantitative modelling elements that have historically challenged traditional full-scope simulator study approaches. Additionally, the other portion of this experimental platform, the Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER), is presented to show how the collected data can be used to evaluate novel scenarios based on the contextual factors, or performance shaping factors, derived from Rancor simulations. Rancor-HUNTER is being used to predict operator performance with new procedures, such as results from control room modernization or new-build situations. Rancor-HUNTER is also proving a useful surrogate platform to model human performance for other complex systems.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1994

Separation of crack extension modes in composite delamination problems

This work concerns fracture mechanics modeling of composite delamination problems. In order to predict delamination resistance, an applied stress intensity factor, K, or energy release rate, G, must be compared to a mode-dependent critical value of K or G from experiment. In the interfacial fracture analysis of most applications and some tests, the mode of crack extension is not uniquely defined. It is instead a function of distance from the crack tip due to the oscillating singularity existing at the tip. In this work, a consistent method is presented of extracting crack extension modes in such cases. In particular, use of the virtual crack closure technique (VCCT) to extract modes of crack extension is studied for cases of a crack along the interface between two in-plane orthotropic materials. Modes of crack extension extracted from oscillatory analyses using VCCT are a function of the virtual crack extension length, delta. Most existing efforts to obtain delta-independent modes of crack extension involve changing the analysis in order to eliminate its oscillatory nature. One such method involves changing one or more properties of the layers to make the oscillatory exponent parameter, epsilon, equal zero. Standardized application of this method would require consistent criteria for identifying which properties can be altered without changing the physical aspects of the problem. Another method involves inserting a thin homogeneous layer (typically referred to as a resin interlayer) along the interface and placing the crack within it. The drawbacks of this method are that it requires increased modeling effort and introduces the thickness of the interlayer as an additional length parameter. The approach presented here does not attempt to alter the interfacial fracture analysis to eliminate its oscillatory behavior. Instead, the argument is made that the oscillatory behavior is non-physical and that if its effects were separated from VCCT quantities, then consistent, delta-independent modes of crack extension could be defined. Knowledge of the near-tip fields in a planar orthotropic material interfacial fracture analysis is used to determine the explicit delta dependence of VCCT parameters. Once this delta dependence is determined, energy release rates are defined with this delta dependence factored out. This modified VCCT method is applied to results from two finite element test cases. It is shown that, as predicted, delta-independent modes of crack extension result. The modified VCCT approach shows potential as a consistent method of extracting crack extension modes. It uses the same information from a finite element analysis (i.e., nodal forces and displacements) as the traditional VCCT method does. The A-independent modes extracted using the modified VCCT approach can also be used as guides to test the convergence of finite element solutions.

Beuth, Jack L.↗
NASA NTRS1996

An Open Computing Infrastructure that Facilitates Integrated Product and Process Development from a Decision-Based Perspective

Computer applications for design have evolved rapidly over the past several decades, and significant payoffs are being achieved by organizations through reductions in design cycle times. These applications are overwhelmed by the requirements imposed during complex, open engineering systems design. Organizations are faced with a number of different methodologies, numerous legacy disciplinary tools, and a very large amount of data. Yet they are also faced with few interdisciplinary tools for design collaboration or methods for achieving the revolutionary product designs required to maintain a competitive advantage in the future. These organizations are looking for a software infrastructure that integrates current corporate design practices with newer simulation and solution techniques. Such an infrastructure must be robust to changes in both corporate needs and enabling technologies. In addition, this infrastructure must be user-friendly, modular and scalable. This need is the motivation for the research described in this dissertation. The research is focused on the development of an open computing infrastructure that facilitates product and process design. In addition, this research explicitly deals with human interactions during design through a model that focuses on the role of a designer as that of decision-maker. The research perspective here is taken from that of design as a discipline with a focus on Decision-Based Design, Theory of Languages, Information Science, and Integration Technology. Given this background, a Model of IPPD is developed and implemented along the lines of a traditional experimental procedure: with the steps of establishing context, formalizing a theory, building an apparatus, conducting an experiment, reviewing results, and providing recommendations. Based on this Model, Design Processes and Specification can be explored in a structured and implementable architecture. An architecture for exploring design called DREAMS (Developing Robust Engineering Analysis Models and Specifications) has been developed which supports the activities of both meta-design and actual design execution. This is accomplished through a systematic process which is comprised of the stages of Formulation, Translation, and Evaluation. During this process, elements from a Design Specification are integrated into Design Processes. In addition, a software infrastructure was developed and is called IMAGE (Intelligent Multidisciplinary Aircraft Generation Environment). This represents a virtual apparatus in the Design Experiment conducted in this research. IMAGE is an innovative architecture because it explicitly supports design-related activities. This is accomplished through a GUI driven and Agent-based implementation of DREAMS. A HSCT design has been adopted from the Framework for Interdisciplinary Design Optimization (FIDO) and is implemented in IMAGE. This problem shows how Design Processes and Specification interact in a design system. In addition, the problem utilizes two different solution models concurrently: optimal and satisfying. The satisfying model allows for more design flexibility and allows a designer to maintain design freedom. As a result of following this experimental procedure, this infrastructure is an open system that it is robust to changes in both corporate needs and computer technologies. The development of this infrastructure leads to a number of significant intellectual contributions: 1) A new approach to implementing IPPD with the aid of a computer; 2) A formal Design Experiment; 3) A combined Process and Specification architecture that is language-based; 4) An infrastructure for exploring design; 5) An integration strategy for implementing computer resources; and 6) A seamless modeling language. The need for these contributions is emphasized by the demand by industry and government agencies for the development of these technologies.

Hale, Mark A.↗
DOE OSTI2019

Advances in Multi-Physics Modeling for Parallel Finite Element Code Suite ACE3P

SLAC developed ACE3P code suite is a comprehensive set of parallel finite-element codes for multi-physics modeling of particle accelerators. Running on massively parallel computer platforms for high fidelity and high accuracy simulation, ACE3P enables rapid virtual prototyping of accelerator and RF component design, optimization and analysis. Furthermore, recent advances of ACE3P have been focused on the implementation of advanced numerical algorithms, enhancement of multi-physics capabilities, and improvement of code performance on state-of-the-art high performance computing (HPC) platforms for large-scale RF modeling in accelerator applications and beyond. In this paper, we will present a nonlinear electromagnetic (EM) eigensolver for damping calculation of resonant modes for cavities coupled with waveguides, the thermal solver for accurate evaluation of heat loads in superconducting RF (SRF) cavity power coupler, the elastic solver for investigation of SRF cavity cryomodule (CM) bowing due to thermal effect, the frequency domain mechanical solver for studying SRF cavity mechanical oscillation modes, the particle tracking code for dark current simulation in SRF CM using a hybrid MPI+OpenMP parallel programing model, the time domain solver for high fidelity modeling of EM wave propagation for medical device in human body.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Planetary Suit Hip Bearing Model for Predicting Design vs. Performance

Designing a planetary suit is very complex and often requires difficult trade-offs between performance, cost, mass, and system complexity. In order to verifying that new suit designs meet requirements, full prototypes must eventually be built and tested with human subjects. Using computer models early in the design phase of new hardware development can be advantageous, allowing virtual prototyping to take place. Having easily modifiable models of the suit hard sections may reduce the time it takes to make changes to the hardware designs and then to understand their impact on suit and human performance. A virtual design environment gives designers the ability to think outside the box and exhaust design possibilities before building and testing physical prototypes with human subjects. Reductions in prototyping and testing may eventually reduce development costs. This study is an attempt to develop computer models of the hard components of the suit with known physical characteristics, supplemented with human subject performance data. Objectives: The primary objective was to develop an articulating solid model of the Mark III hip bearings to be used for evaluating suit design performance of the hip joint. Methods: Solid models of a planetary prototype (Mark III) suit s hip bearings and brief section were reverse-engineered from the prototype. The performance of the models was then compared by evaluating the mobility performance differences between the nominal hardware configuration and hardware modifications. This was accomplished by gathering data from specific suited tasks. Subjects performed maximum flexion and abduction tasks while in a nominal suit bearing configuration and in three off-nominal configurations. Performance data for the hip were recorded using state-of-the-art motion capture technology. Results: The results demonstrate that solid models of planetary suit hard segments for use as a performance design tool is feasible. From a general trend perspective, the suited performance trends were comparable between the model and the suited subjects. With the three off-nominal bearing configurations compared to the nominal bearing configurations, human subjects showed decreases in hip flexion of 64%, 6%, and 13% and in hip abduction of 59%, 2%, and 20%. Likewise the solid model showed decreases in hip flexion of 58%, 1%, and 25% and in hip abduction of 56%, 0%, and 30%, under the same condition changes from the nominal configuration. Differences seen between the model predictions and the human subject performance data could be attributed to the model lacking dynamic elements and performing kinematic analysis only, the level of fit of the subjects with the suit, the levels of the subject s suit experience.

Cowley, Matthew S.↗
DOE OSTI2019

Orientational Dependence of Cofacial Porphyrin–Quinone Electronic Interactions within the Strong Coupling Regime

We examine the relative magnitudes of electronic coupling HDA in two face-to-face rigid and diastereomeric (porphinato)zinc(II)–quinone (PZn–Q) as-semblies, 1β-ZnA and 1β-ZnB, in which the six quinonyl carbon atoms lie in virtually identical arrangements relative to the PZn plane at sub-van der Waals donor–acceptor (D–A) interplanar separations. Steady-state and time-resolved transient optical data and computational studies show that minor differences in relative D–A cofacial orientation give rise to disparate H DA magnitudes for both photoinduced charge separation (CS) and thermal charge recombination (CR). Here, time-dependent density functional theory (TDDFT) computations illuminate the nature of direct charge transfer states and the electronic structural factors that give rise to these differential H DA s. These data show more extensive mixing of locally excited (LE) and CS states in 1β-ZnA relative to 1β-ZnB and that these H DA differences track the magnitudes of electronic coupling matrix elements determined from steady-state electronic spectral data and thermal CR rate constants measured via pump–probe spectroscopy. Collectively, this work shows that electron transfer dynamics may be manipulated in cofacial D–A systems, even at sub-van der Waals contact, provided that conformational rigidity precludes structural fluctuations that modulate D–A interactions on the charge transfer time scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Randomized Algorithms for Scientific Computing (RASC)

Randomized algorithms have propelled advances in artificial intelligence (AI) and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. Advances in data collection and numerical simulation have changed the dynamics of scientific research and motivate the need for randomized algorithms. For instance, advances in imaging technologies such as X-ray ptychography, electron microscopy, electron energy loss spectroscopy, or adaptive optics lattice light-sheet microscopy collect hyperspectral imaging and scattering data in terabytes, at breakneck speed enabled by state-of-the-art detectors. The data collection is exceptionally fast compared with its analysis. Likewise, advances in high-performance architectures have made exascale computing a reality and changed the economies of scientific computing in the process. Floating-point operations that create data are essentially free in comparison with data movement. Thus far, most approaches have focused on creating faster hardware. Ironically, this faster hardware has exacerbated the problem by making data still easier to create. Under such an onslaught, scientists often resort to heuristic deterministic sampling schemes (e.g., low-precision arithmetic, sampling every nth element) and sacrifice potentially valuable accuracy. Dramatically better results can be achieved via randomized algorithms, reducing the data size as much as or more than naive deterministic subsampling can achieve, while retaining the high accuracy of computing on the full data set. By randomized algorithms we mean those algorithms that employ some form of randomness in internal algorithmic decisions to accelerate time to solution, increase scalability, or improve reliability. Examples include matrix sketching for solving large-scale least-squares problems (see Figure 1) and stochastic gradient descent for training machine learning models. We are not recommending heuristic methods but rather randomized algorithms that have certificates of correctness and probabilistic guarantees of optimality and near-optimality. Such approaches can be useful beyond acceleration, for example, in understanding how to avoid measure zero worst-case scenarios that plague methods such as QR matrix factorization.

97 MATHEMATICS AND COMPUTING↗