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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 505 records · Page 28

Metabolic complexity drives divergence in microbial communities

Microbial communities are shaped by environmental metabolites, but the principles that govern whether different communities will converge or diverge in any given condition remain unknown, posing fundamental questions about the feasibility of microbiome engineering. Here, in this work, we studied the longitudinal assembly dynamics of a set of natural microbial communities grown in laboratory conditions of increasing metabolic complexity. We found that different microbial communities tend to become similar to each other when grown in metabolically simple conditions, but they diverge in composition as the metabolic complexity of the environment increases, a phenomenon we refer to as the divergence-complexity effect. A comparative analysis of these communities revealed that this divergence is driven by community diversity and by the assortment of specialist taxa capable of degrading complex metabolites. An ecological model of community dynamics indicates that the hierarchical structure of metabolism itself, where complex molecules are enzymatically degraded into progressively simpler ones that then participate in cross-feeding between community members, is necessary and sufficient to recapitulate our experimental observations. In addition to helping understand the role of the environment in community assembly, the divergence-complexity effect can provide insight into which environments support multiple community states, enabling the search for desired ecosystem functions towards microbiome engineering applications.

59 BASIC BIOLOGICAL SCIENCES↗

CSGL: chemical synthesis graph learning for molecule representation

Abstract Motivation Molecule representation learning (MRL) translates molecules into a real vector space, serving as input to downstream tasks in biology, chemistry, and computer science. This article introduces a chemical synthesis graph learning (CSGL) framework, which enhances MRL by considering both the atomic structures of molecules and their roles in chemical reactions through a hierarchical graph representation. Specifically, molecules are first modeled based on their molecular graphs, which capture atomic-level structural information. They are then further refined using a chemical synthesis graph, where nodes represent reactant and product molecule sets, and edges encode chemical transformations between reactants and products (e.g. changes in molecular structures). CSGL optimizes molecular embeddings of reactant and product nodes in a fashion that ensures the embeddings conform to a chemical balance constraint. Results Experimental results show that our method CSGL achieves strong performance on a variety of tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation https://github.com/li-2023/CSGL.

Biochemistry & Molecular Biology↗

Integrated Design of Ultradurable, Low CO 2 Alternative Binder Systems via Machine Learning

This ARPA-E project developed a machine learning tool to use in formulation design of cementitious binders for concrete having 50% less embodied CO 2 and possessing twice the durability compared to concrete based on ordinary portland cement (OPC) binders. The technical focus was on limestone/calcined clay cement (LC3), the leading replacement for OPC. Here, hierarchical machine learning (HML) was used to model the flowability, set time, strength, and durability of LC3 concrete. This methodology identifies latent variables derived from domain knowledge and empirical models that develop an accurate model for a response surface from small datasets. For the flowability metric, particle packing was a dominant factor, while strength and durability were both strongly determined by the fraction of metakaolin and the water:solids ratio. Under constraints of water:binder ratio, material performance metrics, embodied CO 2 , and cost per tonne of OPC, multi-objective optimization was used to design binders parameterized by the mineral composition replacing OPC, particle size distributions, and water:solids ratio. The trained algorithm was able to predict multiple mixes met these performance criteria, and experimental testing validated the predictions. The model demonstrated here is relevant for North America, where pure kaolin deposits are found broadly. The approach is being taken forward into commercial application by Ansatz AI, a materials informatics company founded by PI Washburn and co-PI Poczos. Through collaborations with the cement and concrete industry, and funding from SBIR programs, a commercial software will be developed in future research.

36 MATERIALS SCIENCE↗

TARGET: Rapid Capture of Process Knowledge

TARGET (Task Analysis/Rule Generation Tool) represents a new breed of tool that blends graphical process flow modeling capabilities with the function of a top-down reporting facility. Since NASA personnel frequently perform tasks that are primarily procedural in nature, TARGET models mission or task procedures and generates hierarchical reports as part of the process capture and analysis effort. Historically, capturing knowledge has proven to be one of the greatest barriers to the development of intelligent systems. Current practice generally requires lengthy interactions between the expert whose knowledge is to be captured and the knowledge engineer whose responsibility is to acquire and represent the expert's knowledge in a useful form. Although much research has been devoted to the development of methodologies and computer software to aid in the capture and representation of some types of knowledge, procedural knowledge has received relatively little attention. In essence, TARGET is one of the first tools of its kind, commercial or institutional, that is designed to support this type of knowledge capture undertaking. This paper will describe the design and development of TARGET for the acquisition and representation of procedural knowledge. The strategies employed by TARGET to support use by knowledge engineers, subject matter experts, programmers and managers will be discussed. This discussion includes the method by which the tool employs its graphical user interface to generate a task hierarchy report. Next, the approach to generate production rules for incorporation in and development of a CLIPS based expert system will be elaborated. TARGET also permits experts to visually describe procedural tasks as a common medium for knowledge refinement by the expert community and knowledge engineer making knowledge consensus possible. The paper briefly touches on the verification and validation issues facing the CLIPS rule generation aspects of TARGET. A description of efforts to support TARGET's interoperability issues on PCs, Macintoshes and UNIX workstations concludes the paper.

Ortiz, C. J.↗

Thermal Expert System (TEXSYS): Systems automony demonstration project, volume 1. Overview

The Systems Autonomy Demonstration Project (SADP) produced a knowledge-based real-time control system for control and fault detection, isolation, and recovery (FDIR) of a prototype two-phase Space Station Freedom external active thermal control system (EATCS). The Thermal Expert System (TEXSYS) was demonstrated in recent tests to be capable of reliable fault anticipation and detection, as well as ordinary control of the thermal bus. Performance requirements were addressed by adopting a hierarchical symbolic control approach-layering model-based expert system software on a conventional, numerical data acquisition and control system. The model-based reasoning capabilities of TEXSYS were shown to be advantageous over typical rule-based expert systems, particularly for detection of unforeseen faults and sensor failures. Volume 1 gives a project overview and testing highlights. Volume 2 provides detail on the EATCS test bed, test operations, and online test results. Appendix A is a test archive, while Appendix B is a compendium of design and user manuals for the TEXSYS software.

Glass, B. J.↗

Thermal Expert System (TEXSYS): Systems autonomy demonstration project, volume 2. Results

The Systems Autonomy Demonstration Project (SADP) produced a knowledge-based real-time control system for control and fault detection, isolation, and recovery (FDIR) of a prototype two-phase Space Station Freedom external active thermal control system (EATCS). The Thermal Expert System (TEXSYS) was demonstrated in recent tests to be capable of reliable fault anticipation and detection, as well as ordinary control of the thermal bus. Performance requirements were addressed by adopting a hierarchical symbolic control approach-layering model-based expert system software on a conventional, numerical data acquisition and control system. The model-based reasoning capabilities of TEXSYS were shown to be advantageous over typical rule-based expert systems, particularly for detection of unforeseen faults and sensor failures. Volume 1 gives a project overview and testing highlights. Volume 2 provides detail on the EATCS testbed, test operations, and online test results. Appendix A is a test archive, while Appendix B is a compendium of design and user manuals for the TEXSYS software.

Glass, B. J.↗

Analysis of a hardware and software fault tolerant processor for critical applications

Computer systems for critical applications must be designed to tolerate software faults as well as hardware faults. A unified approach to tolerating hardware and software faults is characterized by classifying faults in terms of duration (transient or permanent) rather than source (hardware or software). Errors arising from transient faults can be handled through masking or voting, but errors arising from permanent faults require system reconfiguration to bypass the failed component. Most errors which are caused by software faults can be considered transient, in that they are input-dependent. Software faults are triggered by a particular set of inputs. Quantitative dependability analysis of systems which exhibit a unified approach to fault tolerance can be performed by a hierarchical combination of fault tree and Markov models. A methodology for analyzing hardware and software fault tolerant systems is applied to the analysis of a hypothetical system, loosely based on the Fault Tolerant Parallel Processor. The models consider both transient and permanent faults, hardware and software faults, independent and related software faults, automatic recovery, and reconfiguration.

Dugan, Joanne B.↗

Deep Space Network (DSN), Network Operations Control Center (NOCC) computer-human interfaces

The technical challenges, engineering solutions, and results of the NOCC computer-human interface design are presented. The use-centered design process was as follows: determine the design criteria for user concerns; assess the impact of design decisions on the users; and determine the technical aspects of the implementation (tools, platforms, etc.). The NOCC hardware architecture is illustrated. A graphical model of the DSN that represented the hierarchical structure of the data was constructed. The DSN spacecraft summary display is shown. Navigation from top to bottom is accomplished by clicking the appropriate button for the element about which the user desires more detail. The telemetry summary display and the antenna color decision table are also shown.

Ellman, Alvin↗

Domain and Specification Models for Software Engineering

This paper discusses our approach to representing application domain knowledge for specific software engineering tasks. Application domain knowledge is embodied in a domain model. Domain models are used to assist in the creation of specification models. Although many different specification models can be created from any particular domain model, each specification model is consistent and correct with respect to the domain model. One aspect of the system-hierarchical organization is described in detail.

Iscoe, Neil↗

Hierarchical Parallelism in Finite Difference Analysis of Heat Conduction

Based on the concept of hierarchical parallelism, this research effort resulted in highly efficient parallel solution strategies for very large scale heat conduction problems. Overall, the method of hierarchical parallelism involves the partitioning of thermal models into several substructured levels wherein an optimal balance into various associated bandwidths is achieved. The details are described in this report. Overall, the report is organized into two parts. Part 1 describes the parallel modelling methodology and associated multilevel direct, iterative and mixed solution schemes. Part 2 establishes both the formal and computational properties of the scheme.

Padovan, Joseph↗

Using AI Simulations to Dynamically Model Multi-agent Multi-team Energy Systems

The complexity of energy systems is well known as they are complex and intricate systems. As a result, many extant studies have used many simplifications or generalizations that do not accurately reflect the nature of this complex system. In particular, most HVAC systems are modeled as a single unit, or several large units, rather than as a hierarchical composite (e.g., as a floor rather than as a collection of disparate rooms). The net result of this is that the simulations are too generic to perform meaningful analysis, machine learning, or integrated simulation. We propose using a multi-agent multi-team strategic simulations framework called SiMAMT to better define, model, simulate, and learn the HVAC environment. SiMAMT allows us to create distinct models for each type of room, hierarchically aggregate them into units (like floors, or sections), and then into larger sets (like buildings or a campus), and then perform a simulation that interacts with each sub-element individually, the teams of sub-elements collectively, and the entire set in aggregation. Further, and most importantly, we additionally model another ‘team’ within the simulation framework - the users of the systems. Again, each individual is modeled distinctly, aggregated into sub-sets, then collected into large sets. Each user, or agent, is performing on their own but with respect to the larger team goals. This provides a simulation that has a much higher model fidelity and more applicable results that match the real-world.

Franklin, D. Michael↗

Polymer Coatings on Virus-like Particle Nanoreactors at Low Ionic Strength—Charge Reversal and Substrate Access

Virus-like particles (VLPs) are a class of biomaterials which serve as platforms for achieving the desired functionality through interior and exterior modifications. Through ionic strength-mediated electrostatic interactions, VLPs have been assembled into hierarchically ordered materials. This work builds on predictive models to prepare polymer-coated VLP dusters at very low ionic strength. Zeta potential measurements showed that the clusters carried a strongly positive charge, a complete charge reversal from the VLP building block. SAXS analysis confirmed polymer adsorption onto the VLP exterior. Furthermore, we then studied the activity of an encapsulated enzyme toward small molecular and macromolecular substrates to determine the effect of each component of the hierarchically assembled material. We found that while encapsulation and polymer coating did not have a large effect on access to the enzyme by its native, small molecular substrate, substrate modification with a macromolecule caused the polymer coating and encapsulation to affect the access to the enzyme.

59 BASIC BIOLOGICAL SCIENCES↗

Understanding Climate-Vegetation Interactions in Global Rainforests Through a GP-Tree Analysis

The tropical rainforests are the largest reserves of terrestrial carbon and, therefore, the future of these rainforests is a question that is of immense importance in the geoscience research community. With the recent severe Amazonian droughts in 2005 and 2010 and on-going drought in the Congo region for more than two decades, there is growing concern that these forests could succumb to precipitation reduction, causing extensive carbon release and feedback to the carbon cycle. However, there is no single ecosystem model that quantifies the relationship between vegetation health in these rainforests and climatic factors. Small scale studies have used statistical correlation measure and simple linear regression to model climate-vegetation interactions, but suffer from the lack of comprehensive data representation as well as simplistic assumptions about dependency of the target on the covariates. In this paper we use genetic programming (GP) based symbolic regression for discovering equations that govern the vegetation climate dynamics in the rainforests. Expecting micro-regions within the rainforests to have unique characteristics compared to the overall general characteristics, we use a modified regression-tree based hierarchical partitioning of the space to build individual models for each partition. The discovery of these equations reveal very interesting characteristics about the Amazon and the Congo rainforests. Our method GP-tree shows that the rainforests exhibit tremendous resiliency in the face of extreme climatic events by adapting to changing conditions.

genetic programming↗

Physically rigorous reduced-order flow models of fractured subsurface environments without explosive computational cost

Fractured media models comprise discontinuities of multiple lengths (e.g. fracture lengths and apertures, wellbore area) that fall into the relatively insignificant length scales spanning millimeter-scale fractures to centimeter-scale wellbores in comparison to the extensions of the field of interest, and challenge the conventional discretization methods imposing highly-fine meshing and formidably large numerical cost. By utilizing the recent developments in the finite element analysis of electromagnetics that allow to represent material properties on a hierarchical geometry, this project develops computational capabilities to model fluid flow, heat conduction, transport and induced polarization in large-scale geologic environments that possess geometrically-complex fractures and man-made infrastructures without explosive computational cost. The computational efficiency and robustness of this multi-physics modeling tool are demonstrated by considering various highly-realistic complex geologic environments that are common in many energy and national security related engineering problems.

42 ENGINEERING↗

Cluster evolution as a probe of primordial density fluctuations

Although COBE's detection of large angle microwave background anisotropies fixes the amplitude of density fluctuations on length scales k exp -1 approximately = (300-6000) h(exp -1)Mpc, what is crucial for the level of large scale clustering is the amplitude of density fluctuations on scales (5-50) h(exp -1)Mpc. The level of dynamical clustering is usually parameterized by the size of the mass fluctuations in 8 h exp -1 Mpc spheres, sigma sub 8. For the cold dark matter model, COBE gives sigma sub 8 approximately = 1, while models with extra large scale power give sigma sub 8 approximately = 1/2. The most massive clusters of galaxies (greater than or approximately = 10 exp 15 solar mass) form from rare 'peak patches' found in the initial mass density distribution. Their abundance as a function of redshift is a sensitive probe of the wave number band k(exp -1) approx. (3-8) h(exp -1)Mpc, hence of sigma sub 8, and so cluster evolution can discriminate among models allowed by the COBE results. We use our Hierarchical Peaks Method, which accurately reproduces the results of P3M N-body simulations, to calculate the evolution of cluster x-ray flux counts, luminosity, and temperature functions as a function of sigma sub 8 for CDM models and those with more large scale power. We find that the EMSS and Edge et al. cluster samples support sigma sub 8 in the range from approx. 0.6-0.9, and that models with more large scale power (and hence flatter fluctuation spectra in the cluster regime) fit the x-ray bright end better.

Bond, J. Richard↗

Aircrew coordination and decisionmaking: Peer ratings of video tapes made during a full mission simulation

Six professionally active, retired captains rated the coordination and decisionmaking performances of sixteen aircrews while viewing videotapes of a simulated commercial air transport operation. The scenario featured a required diversion and a probable minimum fuel situation. Seven point Likert-type scales were used in rating variables on the basis of a model of crew coordination and decisionmaking. The variables were based on concepts of, for example, decision difficulty, efficiency, and outcome quality; and leader-subordin ate concepts such as person and task-oriented leader behavior, and competency motivation of subordinate crewmembers. Five-front-end variables of the model were in turn dependent variables for a hierarchical regression procedure. The variance in safety performance was explained 46%, by decision efficiency, command reversal, and decision quality. The variance of decision quality, an alternative substantive dependent variable to safety performance, was explained 60% by decision efficiency and the captain's quality of within-crew communications. The variance of decision efficiency, crew coordination, and command reversal were in turn explained 78%, 80%, and 60% by small numbers of preceding independent variables. A principle component, varimax factor analysis supported the model structure suggested by regression analyses.

Murphy, M. R.↗

Viscoelastic analysis of mussel threads reveals energy dissipative mechanisms

Mussels use byssal threads to secure themselves to rocks and as shock absorbers during cyclic loading from wave motion. Byssal threads combine high strength and toughness with extensibility of nearly 200%. Researchers attribute tensile properties of byssal threads to their elaborate multi-domain collagenous protein cores. Because the elastic properties have been previously scrutinized, we instead examined byssal thread viscoelastic behaviour, which is crucial for withstanding cyclic loading. By targeting protein domains in the collagenous core via chemical treatments, stress relaxation experiments provided insights on domain contributions and were coupled with in situ small-angle X-ray scattering to investigate relaxation-specific molecular reorganizations. Results show that when silk-like domains in the core were disrupted, the stress relaxation of the threads decreased by nearly 50% and lateral molecular spacing also decreased, suggesting that these domains are essential for energy dissipation and assume a compressed molecular rearrangement when disrupted. A generalized Maxwell model was developed to describe the stress relaxation response. The model predicts that maximal damping (energy dissipation) occurs at around 0.1 Hz which closely resembles the wave frequency along the California coast and implies that these materials may be well adapted to the cyclic loading of the ambient conditions.

36 MATERIALS SCIENCE↗

Calibration of the Diffusivity Predictions of Centipede Using Approximate Bayesian Computation and Applications in Nyx (Engineering Scale) and Xolotl-MARMOT (Meso-Scale) Simulations

Fission gas evolution and release in UO 2 nuclear fuel are important fuel performance metrics and occur in several distinct stages: 1) nucleation, growth and resolution of intra-granular bubbles, 2) diffusion to grain boundaries and 3) nucleation and growth of bubbles at grain boundaries, which eventually form a connected network (percolation) enabling release of gas from grain boundaries through connections to triple junctions, grain edges or free surfaces. The NE-SciDAC project is developing several computational tools to model this problem, which are connected in a hierarchical multi-scale framework. The information transfer in the multi-scale framework is a critical step that, in addition to best-estimates, should include uncertainty quantification. Despite taking a first-principles multi-scale approach, there is a need to perform parameter calibration to ensure consistency with available experimental data. In the present study, uncertainty quantification (UQ) and parameter calibration is demonstrated for one of the lower length scale codes in the multi-scale framework (Centipede) and then the results, including instances of the propagated uncertainties, are used in other codes within the framework, specifically Nyx and Xolotl-MARMOT. We calibrated the model parameters in Centipede, a computer code used to predict diffusivities of uranium (U) and xenon (Xe) in the context of the simulation of fission gas in uranium oxide (UO 2 ) nuclear fuel. The Centipede code depends on 183 parameters, all of which are subject to uncertainty. The three data sets used in our calibration effort are taken from the literature. This data is available as a set of measurements, including measurement errors. Our goal is to calibrate a statistical model that predicts both the value of the measurement and the uncertainty associated with the measurement. We perform a Bayesian calibration of the model parameters using a dedicated approximate Bayesian computation (ABC) likelihood function. To avoid excessive computational costs, we replace the expensive Centipede simulation code by a higher-order surrogate model, constructed using only the 9 most important parameters. These important parameters are identified by a preliminary global sensitivity analysis (GSA) study. Among the important parameters are T0 (the temperature at which UO 2 is perfectly stoichiometric) and Hf_pO2 (the temperature dependence of the oxygen (O) partial pressure) that should be considered as operating conditions to be estimated along with the other parameters. We consider two different cases: one where we define one set of these operating conditions for all data sets, and one where we define distinct operating condition parameters for each data set. The Xe diffusivities predicted by the latter case show distinct features that could not be observed in the former. Next, we use the diffusivity predictions by Centipede as input to Nyx, a reduced order fuel performance code focused on gas behavior alone, in order to estimate quantities associated with inter-granular bubble formation at conditions specified by the experiments. Finally, the diffusivities obtained from the calibrated Centipede runs were used in coupled Xolotl-MARMOT simulations of intra- and inter-granular gas evolution. The results are compared to simulations using the baseline diffusivities from Turnbull et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗