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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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At least 793 records · Page 44

Bayesian analysis of rare events

In many areas of engineering and science there is an interest in predicting the probability of rare events, in particular in applications related to safety and security. Increasingly, such predictions are made through computer models of physical systems in an uncertainty quantification framework. Additionally, with advances in IT, monitoring and sensor technology, an increasing amount of data on the performance of the systems is collected. This data can be used to reduce uncertainty, improve the probability estimates and consequently enhance the management of rare events and associated risks. Bayesian analysis is the ideal method to include the data into the probabilistic model. It ensures a consistent probabilistic treatment of uncertainty, which is central in the prediction of rare events, where extrapolation from the domain of observation is common. We present a framework for performing Bayesian updating of rare event probabilities, termed BUS. It is based on a reinterpretation of the classical rejection-sampling approach to Bayesian analysis, which enables the use of established methods for estimating probabilities of rare events. By drawing upon these methods, the framework makes use of their computational efficiency. These methods include the First-Order Reliability Method (FORM), tailored importance sampling (IS) methods and Subset Simulation (SuS). In this contribution, we briefly review these methods in the context of the BUS framework and investigate their applicability to Bayesian analysis of rare events in different settings. We find that, for some applications, FORM can be highly efficient and is surprisingly accurate, enabling Bayesian analysis of rare events with just a few model evaluations. In a general setting, BUS implemented through IS and SuS is more robust and flexible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Beneficial CHP – Is that a Thing? Considering CHP in the Context of Beneficial Electrification

For decades, combined heat and power (CHP) has been promoted and embraced as a cost-effective technology for meeting on-site thermal and electric needs more efficiently and with fewer emissions than separate procurement of those resources. But climate change concerns are leading to a reevaluation of CHP’s benefits. Significantly, natural gas, the most common fuel for CHP and until recently regarded as an environmentally preferable “bridge fuel” in the energy transition to renewables, is increasingly being reexamined amid calls for deep decarbonization and emerging clean energy policies that limit the use of natural gas. Given this trend, electrification has gained traction as a net zero carbon energy strategy. With natural gas being a preferred fuel for CHP, policymakers and others are beginning to question CHP’s role in a cleaner, more electrified future. However, CHP fueled by low carbon fuels such as renewable natural gas and hydrogen may be a more viable path to decarbonizing industrial processes that are difficult to electrify due to technology limitations or cost, and for applications where energy resilience is a critical requirement. This paper seeks to add clarity to a complex issue. It offers a framework for assessing industrial applications where natural gas CHP will provide significant GHG reductions in the near term and provide a more economic and practical path to deep decarbonization in the long term through a transition to low carbon fuels.

Hedman, Bruce↗

Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal

Transition state theory (TST) methods are useful for predicting adsorbate diffusivities in nanoporous materials at timescales inaccessible to molecular dynamics (MD). Most TST applications treat the nanoporous framework as rigid, which is inaccurate in highly flexible materials or where adsorbate dimensions are comparable to the size of pore aperatures. In this study, we demonstrate two computationally efficient TST methods for simulating adsorbate diffusion in nanoporous materials where framework flexibility has a significant influence on diffusion. These methods are applied to light gas diffusion in porous organic cage crystal 3 (CC3), a highly flexible molecular crystal that has shown promise in gas separation applications. Diffusion in CC3 is modeled as a series of uncorrelated adsorbate hops between cage molecules and the voids between adjacent cages. The first method we applied to compute adsorbate hopping rates in CC3 is implicit ligand sampling (ILS). In ILS TST, hopping rates are calculated in an ensemble of rigid framework snapshots captured from a fully flexible MD trajectory of the empty CC3 structure. The second TST method we applied is umbrella sampling (US), where hopping rates are computed from a series of biased MD simulations. Our ILS and US TST calculations are shown to agree well with direct MD simulation of adsorbate diffusion in CC3. We anticipate that the efficient TST methods detailed here will be broadly applicable other classes of flexible nanoporous materials such as metal–organic frameworks.

36 MATERIALS SCIENCE↗

A TKE-Based Framework for Studying Disturbed Atmospheric Surface Layer Flows and Application to Vertical Velocity Variance Over Canopies

We propose an approach to study disturbed surface layer flows based on a simplified form of the turbulent kinetic energy (TKE) budget equation (the reduced TKE budget), which can be represented by a two-dimensional phase space. The phase space provides a way to quantify relative contributions of shear and buoyancy production/destruction of TKE, as well as the local imbalance between local production and dissipation. In this framework, Monin-Obukhov Similarity Theory represents one possible approach to reduce the dimensionality of the phase space. We apply this framework to study the vertical velocity variance in the canonical surface layer and in the canopy roughness sublayer above the Amazon forest. Results reveal interesting insight into the behavior of the vertical velocity variance over forests, linking its magnitude to the imbalance between local production and dissipation of TKE.

54 ENVIRONMENTAL SCIENCES↗

Towards a Decision Support System for Space Flight Operations

The Mission Operations Directorate (MOD) at the Johnson Space Center (JSC) has put in place a Model Based Systems Engineering (MBSE) technological framework for the development and execution of the Flight Production Process (FPP). This framework has provided much added value and return on investment to date. This paper describes a vision for a model based Decision Support System (DSS) for the development and execution of the FPP and its design and development process. The envisioned system extends the existing MBSE methodology and technological framework which is currently in use. The MBSE technological framework currently in place enables the systematic collection and integration of data required for building an FPP model for a diverse set of missions. This framework includes the technology, people and processes required for rapid development of architectural artifacts. It is used to build a feasible FPP model for the first flight of spacecraft and for recurrent flights throughout the life of the program. This model greatly enhances our ability to effectively engage with a new customer. It provides a preliminary work breakdown structure, data flow information and a master schedule based on its existing knowledge base. These artifacts are then refined and iterated upon with the customer for the development of a robust end-to-end, high-level integrated master schedule and its associated dependencies. The vision is to enhance this framework to enable its application for uncertainty management, decision support and optimization of the design and execution of the FPP by the program. Furthermore, this enhanced framework will enable the agile response and redesign of the FPP based on observed system behavior. The discrepancy of the anticipated system behavior and the observed behavior may be due to the processing of tasks internally, or due to external factors such as changes in program requirements or conditions associated with other organizations that are outside of MOD. The paper provides a roadmap for the three increments of this vision. These increments include (1) hardware and software system components and interfaces with the NASA ground system, (2) uncertainty management and (3) re-planning and automated execution. Each of these increments provide value independently; but some may also enable building of a subsequent increment.

Meshkat, Leila↗

Towards a decision support system for space flight operations

The Mission Operations Directorate (MOD) at the Johnson Space Center (JSC) has put in place a Model Based Systems Engineering (MBSE) technological framework for the development and execution of the Flight Production Process (FPP). This framework has provided much added value and return on investment to date. This paper describes a vision for a model based Decision Support System (DSS) for the development and execution of the FPP and its design and development process. The envisioned system extends the existing MBSE methodology and technological framework which is currently in use. The MBSE technological framework currently in place enables the systematic collection and integration of data required for building an FPP model for a diverse set of missions. This framework includes the technology, people and processes required for rapid development of architectural artifacts. It is used to build a feasible FPP model for the first flight of spacecraft and for recurrent flights throughout the life of the program. This model greatly enhances our ability to effectively engage with a new customer. It provides a preliminary work breakdown structure, data flow information and a master schedule based on its existing knowledge base. These artifacts are then refined and iterated upon with the customer for the development of a robust end-to-end, high-level integrated master schedule and its associated dependencies. The vision is to enhance this framework to enable its application for uncertainty management, decision support and optimization of the design and execution of the FPP by the program. Furthermore, this enhanced framework will enable the agile response and redesign of the FPP based on observed system behavior. The differences between the anticipated system behavior and the observed behavior may be due to the processing of tasks internally, or due to external factors such as changes in program requirements or conditions associated with other organizations that are outside of MOD. The paper provides a roadmap for the four increments of this vision. These increments include (1) the existing capabilities (2) hardware and software system components and interfaces with the NASA ground system, (3) uncertainty management and (4) re-planning and automated execution. Each of these increments provides value independently; but some may also enable building of a subsequent increment.

Ruszkowski, James↗

Big-data Efficient and Automated Science Transfer (BEAST): An Open-Source Software Architecture for Arc Jet Data Management, Modeling, and Automation

Big-data Efficient and Automated Science Transfer (BEAST) is a facility data management application developed for the NASA Ames arc jet facilities. The current decentralized data management practices limit statistical tracking, synchronization between video/time series, search capability, data throughput, and data processing speed/efficiency. Consequently, BEAST was developed to provide a new data infrastructure with streamlined data collection, processing, transfer, and analysis. This new framework also seeks to implement the FAIR principles of data stewardship: Findable, Accessible, Interoperable, and Reusable. The BEAST framework is based on a combination of the Python Django web framework and the Python data stack to provide a monolithic, open-source platform for data management, automation, and machine learning. This architecture was chosen for maintainability and scalability for a small, in-house development team. This paper will describe the application framework, deployment, and discuss the benefits and future plans for the system.

Data management↗

A Programming Framework for Neuromorphic Systems with Emerging Technologies

Neuromorphic computing is a promising post-Moore's law era technology. A wide variety of neuromorphic computer (NC) architectures have emerged in recent years, ranging from traditional fully digital CMOS to nanoscale implementations with novel, beyond CMOS components. There are already major questions associated with how we are going to program and use NCs simply because of how radically different their architecture is as compared with the von Neumann architecture. When coupled with the implementations using emerging device technologies, which add additional issues associated with programming devices, it is clear that we must define a new way to program and develop for NC devices. In this work, we discuss a programming framework for NC devices implemented with emerging technologies. We discuss how we have applied this framework to program a NC system implemented with metal oxide memristors. We utilize the framework to develop two applications for the memristive NC device: a simple multiplexer and a simple control task (the cart-pole problem). Finally, we discuss how this framework can be extended to NC systems implemented with a variety of novel device components and materials.

Schuman, Catherine↗

An Integrated Snow Radiance and Snow Physics Modeling Framework for Cold Land Surface Modeling

Recent developments in forward radiative transfer modeling and physical land surface modeling are converging to allow the assembly of an integrated snow/cold lands modeling framework for land surface modeling and data assimilation applications. The key elements of this framework include: a forward radiative transfer model (FRTM) for snow, a snowpack physical model, a land surface water/energy cycle model, and a data assimilation scheme. Together these form a flexible framework for self-consistent remote sensing and water/energy cycle studies. In this paper we will describe the elements and the integration plan. Each element of this framework is modular so the choice of element can be tailored to match the emphasis of a particular study. For example, within our framework, four choices of a FRTM are available to simulate the brightness temperature of snow: Two models are available to model the physical evolution of the snowpack and underlying soil, and two models are available to handle the water/energy balance at the land surface. Since the framework is modular, other models-physical or statistical--can be accommodated, too. All modules will operate within the framework of the Land Information System (LIS), a land surface modeling framework with data assimilation capabilities running on a parallel-node computing cluster at the NASA Goddard Space Flight Center. The advantages of such an integrated modular framework built on the LIS will be described through examples-e.g., studies to analyze snow field experiment observations, and simulations of future satellite missions for snow and cold land processes.

Kim, Edward J.↗

Combining simulations and data with deep learning and uncertainty quantification for advanced energy modeling

A novel and modern framework for energy modeling is developed in this paper with a focus on nuclear energy modeling and simulation. The framework combines multiphysics simulations and real data, with validation by uncertainty quantification tasks and facilitation by machine and deep learning methods. The hybrid framework is built on the basis of a wide range of physical models, real data, mathematical and statistical methods, and artificial intelligence techniques. The framework is demonstrated in different applications, including quantifying uncertainties in computer simulations, multiphysics coupling, analysis of variance using machine learning surrogate models, deep learning of time series phenomena, and propagating parametric uncertainties of nuclear data. The applications demonstrated are oriented to nuclear engineering simulations, even though majority of the methods are applicable to other energy sources (eg, renewable). Efficient utilization of this framework is expected to yield a much better understanding of the physical phenomena analyzed as well as an improvement in the performance of the energy design/model under construction.

42 ENGINEERING↗

Developing a Novel Hydrogen Sponge with Ideal Binding Energy and High Surface Area for Practical Hydrogen Storage

This Phase I (5 quarters) research project was to examine the validity of a new class of boron-containing polymer (B-polymer) frameworks, serving as the adsorbents for the practical onboard H2 storage applications. Three B-polymer frameworks were synthesized and investigated, which include B-poly(butyenylstyrene) (B-PBS) framework (A), B-poly(phenyldiacetyene) (B-PPDA) framework (B), and B-poly(phenyltriacetylene) (B-PPTA) framework (C). They are 2-D polymer structures with the repeating cyclic units that spontaneously form open morphology and the B-doped (p-type) π-electrons delocalized surfaces. The ideal B-polymer framework shall exhibit open micropores (pore size in the range of 1-1.5nm) with high surface area (>3000 m 2 /g), and the B-dopants in the conjugated framework shall provide high surface energy for interacting with H 2 molecules (an ideal H 2 binding energy in the range of 15-25 kJ/mol). The pore size distribution and H2 binding energy were investigated at both Penn State and NREL laboratories. So far, the experimental results show the successful synthesis of B-polymer frameworks with the relatively well-defined planar (2-D) structures. The intrinsically formed porous morphology exhibits a broad pore size distribution (in the range of 0.5-10 nm) with specific surface area (~1000 m 2 /g). The miss-alignment between 2-D layers may block some micropore channels and limit gas diffusion throughout the entire matrix. In addition, the 2-D planar conjugated structure may also allow free π-electrons delocalization throughout the framework, which significantly reduces the acidity of B-moieties (electron-deficiency).The resulting 2-D B-polymer frameworks only exhibit a small increase of H 2 binding energy in the range of 8-9 KJ/mole (quite constant over the whole sorption range).

08 HYDROGEN↗

Pattern recognition and control in manipulation

A new approach to the use of sensors in manipulator or robot control is discussed. The concept addresses the problem of contact or near-contact type of recognition of three-dimensional forms of objects by proprioceptive and/or exteroceptive sensors integrated with the terminal device. This recognition of object shapes both enhances and simplifies the automation of object handling. Several examples have been worked out for the 'Belgrade hand' and for a parallel jaw terminal device, both equipped with proprioceptive (position) and exteroceptive (proximity) sensors. The control applications are discussed in the framework of a multilevel man-machine system control. The control applications create interesting new issues which, in turn, invite novel theoretical considerations. An important issue is the problem of stability in control when the control is referenced to patterns.

Bejczy, A. K.↗

Techno-Economic Simulation Approach in Preparation of Employing Renewable Energies for Process Industry

The energy system of process industry are faced with a new unprecedented challenge. Renewable energies should be incorporated but single of them cannot meet its energy demand of high degree and a large quantity. This paper investigates a simulation framework to compute the capacity of multiple energy sources including solar, wind power, diesel and batteries. The framework involves actual renewable energy supply and demand profile generation and supply demand matching. Eight configurations of different supply options are evaluated to illustrate the applicability of the proposed framework with some remarks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Geometry-Driven Longitudal Topic Model

A simple and scalable framework for longitudinal analysis of Twitter data is developed that combines latent topic models with computational geometric methods. Dimensionality reduction tools from computational geometry are applied to learn the intrinsic manifold on which the latent, temporal topics reside. Then shortest path distances on the manifold are used to link together these topics. The proposed framework permits visualization of the low-dimensional embedding which provides clear interpretation of the complex, high-dimensional trajectories that may exist among latent topics. Practical application of the proposed framework is demonstrated through its ability to capture and effectively visualize natural progression of latent COVID-19 related topics learned from Twitter data. Interpretability of the trajectories is achieved by comparing to real-world events. In addition, the framework permits study of spatial variation in Twitter behavior for learned topics. The analysis demonstrates that the proposed framework is able to capture granular-level impact of COVID-19 on public discussions. We end by arguing that Twitter data, when analyzed within the proposed framework, can serve as a valuable supplementary data stream for COVID-related studies.

97 MATHEMATICS AND COMPUTING↗

A multiphysics coupling framework for exascale simulation of fracture evolution in subsurface energy applications

Predicting the evolution of fractured media is challenging due to coupled thermal, hydrological, chemical and mechanical processes that occur over a broad range of spatial scales, from the microscopic pore scale to field scale. We present a software framework and scientific workflow that couples the pore scale flow and reactive transport simulator Chombo-Crunch with the field scale geomechanics solver in GEOS to simulate fracture evolution in subsurface fluid-rock systems. This new multiphysics coupling capability comprises several novel features. An HDF5 data schema for coupling fracture positions between the two codes is employed and leverages the coarse resolution of the GEOS mechanics solver which limits the size of data coupled, and is, thus, not taxed by data resulting from the high resolution pore scale Chombo-Crunch solver. The coupling framework requires tracking of both before and after coarse nodal positions in GEOS as well as the resolved embedded boundary in Chombo-Crunch. We accomplished this by developing an approach to geometry generation that tracks the fracture interface between the two different methodologies. The GEOS quadrilateral mesh is converted to triangles which are organized into bins and an accessible tree structure; the nodes are then mapped to the Chombo representation using a continuous signed distance function that determines locations inside, on and outside of the fracture boundary. The GEOS positions are retained in memory on the Chombo-Crunch side of the coupling. The time stepping cadence for coupled multiphysics processes of flow, transport, reactions and mechanics is stable and demonstrates temporal reach to experimental time scales. The approach is validated by demonstration of 9 days of simulated time of a core flood experiment with fracture aperture evolution due to invasion of carbonated brine in wellbore-cement and sandstone. We also demonstrate usage of exascale computing resources by simulating a high resolution version of the validation problem on OLCF Frontier.

97 MATHEMATICS AND COMPUTING↗

An active learning high-throughput microstructure calibration framework for solving inverse structure–process problems in materials informatics

Determining a process–structure–property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials design are often considered in the context of process–property linkage by bypassing the materials structure, or in the context of structure–property linkage as in microstructure-sensitive design problems. However, there is a lack of research effort in studying materials design problems in the context of process–structure linkage, which has a great implication in reverse engineering. In this paper, given a target microstructure, we propose an active learning high-throughput microstructure calibration framework to derive a set of processing parameters, which can produce an optimal microstructure that is statistically equivalent to the target microstructure. The proposed framework is formulated as a noisy multi-objective optimization problem, where each objective function measures a deterministic or statistical difference of the same microstructure descriptor between a candidate microstructure and a target microstructure. Furthermore, to significantly reduce the physical waiting wall-time, we enable the high-throughput feature of the microstructure calibration framework by adopting an asynchronously parallel Bayesian optimization to exploit high-performance computing resources. Case studies in additive manufacturing and grain growth are used to demonstrate the applicability of the proposed framework, where kinetic Monte Carlo (kMC) simulation is used as a forward predictive model, such that for a given target microstructure, the target processing parameters that produced this microstructure are successfully recovered.

36 MATERIALS SCIENCE↗