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NASA NTRS2004

Formalism Challenges of the Cougaar Model Driven Architecture

The Cognitive Agent Architecture (Cougaar) is one of the most sophisticated distributed agent architectures developed today. As part of its research and evolution, Cougaar is being studied for application to large, logistics-based applications for the Department of Defense (DoD). Anticipiting future complex applications of Cougaar, we are investigating the Model Driven Architecture (MDA) approach to understand how effective it would be for increasing productivity in Cougar-based development efforts. Recognizing the sophistication of the Cougaar development environment and the limitations of transformation technologies for agents, we have systematically developed an approach that combines component assembly in the large and transformation in the small. This paper describes some of the key elements that went into the Cougaar Model Driven Architecture approach and the characteristics that drove the approach.

Bohner, Shawn A.↗

NASA NTRS2009

Detection of Rossby Waves in Multi-Parameters in Multi-Mission Satellite Observations and HYCOM Simulations in the Indian Ocean

Rossby waves are difficult to detect with in situ methods. However, as we show in this paper, they can be clearly identified in multi-parameters in multi-mission satellite observations of sea surface height (SSH), sea surface temperature (SST) and ocean color observations of chlorophyll-a (chl-a), as well as 1/12-deg global HYbrid Coordinate Ocean Model (HYCOM) simulations of SSH, SST and sea surface salinity (SSS) in the Indian Ocean. While the surface structure of Rossby waves can be elucidated from comparisons of the signal in different sea surface parameters, models are needed to gain direct information about how these waves affect the ocean at depth. The first three baroclinic modes of the Rossby waves are inferred from the Fast Fourier Transform (FFT), and two-dimensional Radon Transform (2D RT). At many latitudes the first and second baroclinic mode Rossby wave phase speeds from satellite observations and model parameters are identified.

SSH (SEA SURFACE HEIGHT)↗

DOE OSTI2026

ELM‐MOSART‐DOC: A Large‐Scale Riverine Dissolved Organic Carbon Model and Its Application Over the United States

Riverine dissolved organic carbon (DOC), primarily sourced from soil organic carbon (SOC), plays a crucial role in regional and global carbon cycles. However, the complexities of the underlying mechanisms and limited observations present significant challenges for predictive understanding of DOC at regional or larger scales. Recently, we developed a machine learning‐based (ML) map of DOC transformation rates, bridging the gap between SOC and DOC leaching flux and simplifying terrestrial DOC representation. Building on this advancement, we introduce ELM‐MOSART‐DOC, a DOC module integrated into the riverine component of the Energy Exascale Earth System Model (E3SM)—the Model for Scale Adaptive River Transport (MOSART). ELM‐MOSART‐DOC simulates DOC transport and transformation across both headwater streams and river networks, including those managed. Model validation demonstrates the ability of ELM‐MOSART‐DOC to accurately capture long‐term average DOC concentrations, with Kling‐Gupta Efficiency (KGE) scores of 0.58 and 0.76 at large and local stations, respectively. We further assess the impact of reservoirs through different simulation schemes, revealing that reservoirs significantly alter DOC fluxes by regulating streamflow patterns and promoting DOC mineralization. Model simulations indicate that reservoirs reduce total DOC flux from the Mississippi River into the ocean by 7.5%, with the long‐term average annual export decreasing from 3.34 to 3.14 teragrams (Tg) per year. ELM‐MOSART‐DOC integrates process‐based modeling with ML parameterization to enhance the predictive understanding of riverine biogeochemical processes. This approach reduces uncertainties in modeling regional and global carbon cycle ESMs and provides new insights into carbon cycling and its implications for global environmental change.

Li, Lingbo [Univ. of Houston, TX (United States); ↗

DOE OSTI2024

Maximized Information Gain of Next Generation Pulsed Power Using Optimized Design of Z-Machine Experiments

This project develops a Bayesian optimization approach to extracting insights from Z Machine experimental data to determine if and how these insights can be used to extrapolate to a larger facility. The primary goal is to address the scientific challenge of informing how confidently experimental conditions can be predicted on a next generation facility, the design of which requires the reliable extrapolation of current high energy density technologies to regimes yet unobserved, except by costly high-fidelity computational models. Maximizing the use of presently available data and understanding how it informs future endeavors is critically important to enable transformative pulsed power and the science of extreme conditions. We explore a Bayesian optimization approach to experimental design which combines information theory, experimental data, and computational modeling to explore how information gain can be maximized.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Eigenvalue perturbation models for flexible structures

It is pointed out that real parametric modal frequency and damping variation for lightly damped systems does not resemble disks on the complex plane. Using complex uncertainty (and therefore disklike) models can introduce conservativeness in the design method. An alternative means of developing suitable complex uncertainty models is presented. It involves treating the uncertainty as perturbations to the system eigenvalues and using a particular linear fractional transformation to cover this uncertainty. This approach is applicable to modes within the bandwidth of control. It can be used in conjunction with the standard perturbation modeling approaches. A simple SISO (single-input single-output) example, motivated by a flexible truss experiment at the Jet Propulsion Laboratory, is discussed in order to illustrate the proposed approach.

Smith, Roy S.↗

NASA NTRSDate not supplied

Simulation and Modeling of Hypersonic Turbulent Boundary Layers Subject to Favorable Pressure Gradients due to Streamline Curvature

Direct numerical simulations (DNS) of favorable-pressure-gradient turbulent boundary layers are presented for a nominal freestream Mach number of 5, with the objective of assessing the limitations of the currently available Reynolds-averaged Navier-Stokes (RANS) models.The wall geometry and flow conditions of the DNS are representative of the experimental data for a Mach 4.9 turbulent boundary layer that was tested on a two-dimensional planar convexwall model in the high-speed blow-down wind tunnel located at the National Aerothermochemistry Laboratory at Texas A&M University. The favorable pressure gradient is induced bythe streamwise surface curvature. The DNS results will be compared with experimental measurements and RANS computations for the same flow conditions and wall geometry. The DNS datasets will also be analyzed to provide an improved physical understanding of hypersonic boundary-layer turbulence subject to mechanical nonequilibrium, including the validity of Morkovin’s hypothesis and the various available compressibility transformations, as well as to obtain turbulence statistics that are relevant to RANS modeling, including the distribution ofeddy viscosity, the budgets of turbulent kinetic energy and Reynolds stresses, and the velocity-temperature correlations. The RANS predictions will be obtained by using both the commonly used one- and two-equation models that assume a constant turbulent Prandtl number and an algebraic, variable Prandtl number model for the turbulent energy flux.

turbulent boundary layers↗

DOE OSTI2026

Pathways to High-Performance Salt Hydrate Thermochemical Energy Storage Materials and Systems

Thermochemical materials (TCMs) based on salt hydrates are promising for thermal energy storage as they combine high energy densities with low reaction temperatures. However, their adoption is hindered by poor structural integrity and degradation under hygrothermal cycling. Storage performance is governed not only by the chemical reaction, but also by the coupled thermo-chemo-mechanical behavior that evolves with cycling. Understanding and controlling this coupling across length scales (material-to-reactor) is necessary to improve TCM stability and lifetime. In this perspective, we discuss the shortcomings of current characterization approaches and emphasize the need for measuring transport properties and structural transformations using in situ techniques that capture the dynamic evolution of these materials. We also outline opportunities for multiscale modeling frameworks that link thermodynamics and mechanics, enabling predictive evaluation of composite architectures designed for cycling stability. We conclude by identifying research questions that must be addressed to transform TCMs into viable energy storage technologies.

Composites↗

NASA NTRS2011

Modeling Constellation Virtual Missions Using the Vdot(Trademark) Process Management Tool

The authors have identified a software tool suite that will support NASA's Virtual Mission (VM) effort. This is accomplished by transforming a spreadsheet database of mission events, task inputs and outputs, timelines, and organizations into process visualization tools and a Vdot process management model that includes embedded analysis software as well as requirements and information related to data manipulation and transfer. This paper describes the progress to date, and the application of the Virtual Mission to not only Constellation but to other architectures, and the pertinence to other aerospace applications. Vdot s intuitive visual interface brings VMs to life by turning static, paper-based processes into active, electronic processes that can be deployed, executed, managed, verified, and continuously improved. A VM can be executed using a computer-based, human-in-the-loop, real-time format, under the direction and control of the NASA VM Manager. Engineers in the various disciplines will not have to be Vdot-proficient but rather can fill out on-line, Excel-type databases with the mission information discussed above. The author s tool suite converts this database into several process visualization tools for review and into Microsoft Project, which can be imported directly into Vdot. Many tools can be embedded directly into Vdot, and when the necessary data/information is received from a preceding task, the analysis can be initiated automatically. Other NASA analysis tools are too complex for this process but Vdot automatically notifies the tool user that the data has been received and analysis can begin. The VM can be simulated from end-to-end using the author s tool suite. The planned approach for the Vdot-based process simulation is to generate the process model from a database; other advantages of this semi-automated approach are the participants can be geographically remote and after refining the process models via the human-in-the-loop simulation, the system can evolve into a process management server for the actual process.

Hardy, Roger↗

NASA NTRS2010

Pathway Model of the Kinetics of the TGFbeta Antagonist Smad7 and Cross-Talk with the ATM and WNT Pathways

Signal transduction controls cellular and tissue responses to radiation. Transforming growth factor beta (TGFbeta) is an important regulator of cell growth and differentiation and tissue homeostasis, and is often dis-regulated in tumor formation. Mathematical models of signal transduction pathways can be used to elucidate how signal transduction varies with radiation quality, and dose and dose-rate. Furthermore, modeling of tissue specific responses can be considered through mechanistic based modeling. We developed a mathematical model of the negative feedback regulation by Smad7 in TGFbeta-Smad signaling and are exploring possible connections to the WNT/beta -catenin, and ATM/ATF2 signaling pathways. A pathway model of TGFbeta-Smad signaling that includes Smad7 kinetics based on data in the scientific literature is described. Kinetic terms included are TGFbeta/Smad transcriptional regulation of Smad7 through the Smad3-Smad4 complex, Smad7-Smurf1 translocation from nucleus to cytoplasm, and Smad7 negative feedback regulation of the TGFO receptor through direct binding to the TGFO receptor complex. The negative feedback controls operating in this pathway suggests non-linear responses in signal transduction, which are described mathematically. We then explored possibilities for cross-talk mediated by Smad7 between DNA damage responses mediated by ATM, and with the WNT pathway and consider the design of experiments to test model driven hypothesis. Numerical comparisons of the mathematical model to experiments and representative predictions are described.

Carra, Claudio↗

DOE OSTI2026

Robust Automatic EXAFS First-Shell Fits

Extended X-ray absorption fine structure (EXAFS) is a widely used technique for atomic structure determination. Fourier transformation connects EXAFS in k space and R space. However, determining the appropriate k-range for the transformation can be challenging, but critical for the first-shell fit. In this study, we present an automatic method to determine the k-range using the Larch package and a Python program. The first step is to estimate spectral noise across a series of k-ranges with a fixed minimum value and identify the optimal maximum value in the k-range (k max ). The k max is determined by an empirical noise threshold that marks the point where the noise level in the Fourier transformed spectrum changes dramatically. Using the obtained k max value, the first shell is modeled to determine the minimum k value (k min ) by optimizing the background function through alignment of the spectrum with theory. The optimal k min corresponds to the point of the minimum R-factor, which quantifies the difference between the experimental and fitted spectrum. Our method was tested on various typical datasets and yielded suitable k-ranges for Fourier transformation and accurate first-shell fits. This approach helps avoid unreliable, irreproducible data analysis, especially for noisy data from diluted samples, and enables robust automatic first-shell EXAFS fitting.

EXAFS analysis↗

DOE OSTI2021

Hierarchical quark and lepton masses with sequential U(1) gauge symmetry

Instead of right-handed neutrino singlets, the standard model is extended to include lepton triplets (Σ + , Σ 0 , Σ - ). Each quark and lepton family may now transform under an anomaly-free U(1) X gauge symmetry, known already for many years. A new sequential application is presented, using just the one Higgs doublet of the standard model, together with two U(1) X Higgs singlets. The resulting structure has hierarchical quark and lepton masses, as well as a viable seesaw neutrino mass matrix.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in deep clay/shale/argillaceous rock. International collaboration activities such as heater tests and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests has as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport at various scales of the host-rock and EBS design concept. Consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the EBS design. This is particularly important for backfilled repository concepts where temperature plays a key role in the EBS behavior and long-term performance. This report describes multiple R&D efforts on disposal in argillaceous geologic media through development and application of coupled THMC process models, experimental studies on clay/metal/cement barrier and host-rock (argillite) material interactions, molecular dynamic (MD) simulations of water transport during (swelling) clay dehydration, first-principles studies of metaschoepite (UO 2 corrosion product) stability, and advances in thermodynamic plus surface complexation database development. Drift-scale URL experiments provides key data for testing hydrological-chemical (HC) model involving strong couplings of fluid mixing and barrier material chemical interactions. The THM modeling focuses on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves in situ analysis of fault slip behavior and fault permeability. Pore-scale modeling of gas bubble migration is also being investigated within the gas migration modeling effort. Interaction experiments on bentonite samples from heater test under ambient and elevated temperatures permit the evaluation of ion exchange, phase stability, and mineral transformation changes that could impact clay swelling. Advances in the development, testing, and implementation of a spent nuclear fuel (SNF) degradation model coupled with canister corrosion focus on the effects of hydrogen gas generation and its integration with Geologic Disposal Safety Assessment (GDSA). GDSA integration activities includes evaluation of groundwater chemistries in shale formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Preconceptual Designs of Coupled Power Delivery between a 4-Loop PWR and 100-500 MWe HTSE Plants

This study develops a preconceptual design for the integration between a large-scale high-temperature electrolysis facility and a NPP. Two hydrogen facility sizes are considered: 100 MWnom and 500 MWnom. Both steam supply designs use cold reheat steam extraction as a heat source. A reboiler inside the protected area of the power plant transfers steam heat to the demineralized water supply for the hydrogen plant. After the heat transfer, the extracted steam condenses and returns to the condenser while the process steam routes out of the protected area to the electrolyzers. Electrical power is tapped off from the high voltage side of the GSU transformer, where it is then transported via a 345-kV transmission line to the hydrogen facility. Circuit breakers and disconnects are located at both ends of the transmission line. Step down transformers and miscellaneous switchgear/buses are located at the end of the transmission line inside the HTEF boundary. Control capabilities for the steam interfacing equipment and electrical dispatch are accessible from the Main Control Room, and protective relays for the transmission line are located inside the Relay Room. Computer modeling was performed for the thermal and electrical designs. PEPSE analysis provided the steady-state parameters for thermal extraction from the turbine cycle. These parameters were used to inform transients and size equipment in combination with Applied Flow Technology (AFT) Arrow and AFT Fathom modeling for steam and water piping, respectively. Electrical transients were analyzed using PSCAD. An ETAP model was used to evaluate power flow and short circuit, which enabled the sizing of transformers and protective equipment. A cost estimate was developed for both integration designs when considering plant separation distances of 250 m and 500 m. From these estimates, the modifications for thermal and electrical interfacing of a first-of-a-kind nuclear-integrated hydrogen facility are anticipated to cost between $60–250/kWnom., where the subscript “nom” refers to the nominal size of the hydrogen plant. On a thermal power basis, the thermal power has a cost of approximately $8/MWth for a 500 MWnom high temperature electrolysis plant located 500 m distant from the NPP. That value decreases to approximately $7.5/MWth for a 250 m separation distance between the hydrogen plant and the NPP. This value is lower than previous estimates of the cost of heat extracted from NPPs primarily because in this work the steam is extracted from cold reheat instead of the main steam line, which reduces the cost of the dispatched steam by approximately $3.5/MWth. Nuclear steam extraction can provide a profit avenue for many plants and is not restricted to hydrogen production. Ammonia production, oil refining, and paper production, among other industrial processes all require thermal energy, which can be provided by NPPs. Future work should look further at the details of thermal extraction for a variety of use cases. This can include increased levels of extraction and multiple simultaneous users. Additionally, site-specific studies should be performed to develop industry experience and improve cost accuracy.

08 HYDROGEN↗

NASA NTRS2023

Unifying radiative transfer models in computer graphics and remote sensing, Part I: A Survey

The constellation of Earth-observing satellites continuously collects measurements of scattered radiance, which must be transformed into geophysical parameters in order to answer fundamental scientific questions about the Earth. Retrieval of these parameters requires highly flexible, accurate, and fast forward and inverse radiative transfer models. Existing forward models used by the remote sensing community are typically accurate and fast, but sacrifice flexibility by assuming the atmosphere or ocean is composed of plane-parallel layers. Monte Carlo forward models can handle more complex scenarios such as 3D spatial heterogeneity, but are relatively slower. We propose looking to the computer graphics community for inspiration to improve the statistical efficiency of Monte Carlo forward models and explore new approaches to inverse models for remote sensing. In Part 1 of this work, we examine the evolution of radiative transfer models in computer graphics and highlight recent advancements that have the potential to push forward models in remote sensing beyond their current periphery of realism.

Radiative transfer↗

NASA NTRS2018

The Little Ice Age and Human-Environmental Interactions in the Central Balkans: Insights from a New Serbian Paleorecord

This paper presents a 600-year well-dated, high-resolution Central Balkan paleo-record including the Little Ice Age (LIA; 1450-850 CE). Utilizing pollen-based REVEALS modelling estimates, geochemical indicators, rarefaction analyses and the AMS 14C-based Bacon age model, this first-hand record from the Sava Basin reveals the transformation of the Central Balkan landscape involving linkages between changing climatic and socio-political regimes. The pre-LIA interval (1370-1418 CE) in the Sava Region reveals a wooded steppe and increased cultivation under warmer/stable climatic and socio-political conditions. In contrast, the LIA interval in the region is expressed through continuous transitions between forest and grassland, extensive land erosion and stressed agriculture, potentially as a collective artifact of the climatic variability and human impact associated with socio- political stressors of the time. The post-LIA/Industrial Era interval (1850-2012 CE) in the Sava Region shows an overall increase in woodland as well as agriculture following the exit of the Ottomans. However, increased population pressures and the subsequent onset of the Industrial Revolution as well as increased trade led to intense deforestation throughout the 20th Century, which continued during the Socialist period.

Societal impacts of climate change↗

DOE OSTI2023

Hydropower representation in water and energy system models: a review of divergences and call for reconciliation

Abstract Reservoir-based hydropower systems represent key interactions between water and energy systems and are being transformed under policy initiatives driven by increasing water and energy demand, the desire to reduce environmental impacts, and interacting effects of climate change. Such policies are often guided by complex system models, whereby divergence in system representations can potentially translate to incompatible planning outcomes, thereby undermining any planning that may rely on them. We review different approaches and assumptions in hydropower representation in water and energy systems. While the models and issues are relevant globally, the review focuses on applications in California given its extensive development of energy and water models for policy planning, but discusses the extent to which these observations apply to other regions. Structurally, both water-driven and energy-driven management models are similar. However, in energy models, hydropower is often represented as a single-priority output. Water management models typically allocate water for competing priorities, which are generally uninformed by dynamic electricity load demand, and often result in a lower priority for hydropower. In water models, constraints are increasingly resolved for non-energy components (e.g. inflow hydrology and non-energy water demand); few analogues exist for energy models. These limitations may result in inadequate representations of each respective sector, and vastly different planning outcomes for the same facilities between the two different sectors. These divergent modeling approaches manifest themselves in California where poorly reconciled outcomes may affect decisions in hydropower licensing, electricity grid flexibility and decarbonization, and planning for environmental water. Fully integrated water-energy models are computationally intensive and specific to certain regions, but better representation of each domain in respective efforts would help reconcile divergences in planning and management efforts related to hydropower across energy and water systems.

Rheinheimer, David E. (ORCID:0000000315259069)↗

DOE OSTI2025

Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase

Photon- and field-induced charge transfer has central importance in the generation and storage of electricity, the novel properties of materials, photo-induced catalysis, and electro-optic activity (e.g., photovoltaic cells, fuel cells, and organic chromophores for use in optical fibers and light-emission diodes). These non-equilibrium electronic and chemical transformations are probed by ultrafast, nonlinear spectroscopies. Accurate simulations play a crucial role in our ability to understand, optimize, and control these transformations. This project applies modern deep learning and machine learning (ML) methods to dramatically improve models of electronic dynamics, electronic-nuclear dynamics, and spectroscopic measurements for improved simulations of chemistry in complex environments, far from equilibrium phenomena, and processes in extreme environments, such as materials exposed to strong or resonant fields. This project develops accurate neural net models that go beyond predictive capability to also provide new insight into the fundamental physics underlying electron and nuclear dynamics. To achieve its objectives, this project explores and develops customized versions of high-capacity deep learning algorithms/models. These techniques are developed with an emphasis on fundamental chemical insight, not just predictive accuracy, to assist the development of the next generation of quantum simulation methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Contact dynamics math model

The Space Station Mechanism Test Bed consists of a hydraulically driven, computer controlled six degree of freedom (DOF) motion system with which docking, berthing, and other mechanisms can be evaluated. Measured contact forces and moments are provided to the simulation host computer to enable representation of orbital contact dynamics. This report describes the development of a generalized math model which represents the relative motion between two rigid orbiting vehicles. The model allows motion in six DOF for each body, with no vehicle size limitation. The rotational and translational equations of motion are derived. The method used to transform the forces and moments from the sensor location to the vehicles' centers of mass is also explained. Two math models of docking mechanisms, a simple translational spring and the Remote Manipulator System end effector, are presented along with simulation results. The translational spring model is used in an attempt to verify the simulation with compensated hardware in the loop results.

Glaese, John R.↗