“Patterning with loops” to dynamically reconfigure polymer gels
Modeling shape changes in gels that arise from the thermally or mechanically induced unfolding (and refolding) of embedded loops.
Chemistry↗
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Results for “embedding model”
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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Co-design for Embedded ViscoPlasticity
CoEVP (Co-design for Embedded ViscoPlasticity) is an implementation of a Lagrangian hydrodynamic model utilizing an embedded viscoplasticity model to provide constitutive parameters. The purpose of CoEVP is to provide a highly simplified "proxy" materials science application for use by the Exascale Materials in Extreme Environments (ExMatEx) codesign center to improve the ability of exascale computers being developed over the next several years to address materials science applications of importance to DOE and the Laboratory.
Source record↗
Multistep modeling of protein structure: application to bungarotoxin
Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.
NASA Discipline Exobiology↗
The NASA-Goddard Multi-Scale Modeling Framework - Land Information System: Global Land/atmosphere Interaction with Resolved Convection
The present generation of general circulation models (GCM) use parameterized cumulus schemes and run at hydrostatic grid resolutions. To improve the representation of cloud-scale moist processes and landeatmosphere interactions, a global, Multi-scale Modeling Framework (MMF) coupled to the Land Information System (LIS) has been developed at NASA-Goddard Space Flight Center. The MMFeLIS has three components, a finite-volume (fv) GCM (Goddard Earth Observing System Ver. 4, GEOS-4), a 2D cloud-resolving model (Goddard Cumulus Ensemble, GCE), and the LIS, representing the large-scale atmospheric circulation, cloud processes, and land surface processes, respectively. The non-hydrostatic GCE model replaces the single-column cumulus parameterization of fvGCM. The model grid is composed of an array of fvGCM gridcells each with a series of embedded GCE models. A horizontal coupling strategy, GCE4fvGCM4Coupler4LIS, offered significant computational efficiency, with the scalability and I/O capabilities of LIS permitting landeatmosphere interactions at cloud-scale. Global simulations of 2007e2008 and comparisons to observations and reanalysis products were conducted. Using two different versions of the same land surface model but the same initial conditions, divergence in regional, synoptic-scale surface pressure patterns emerged within two weeks. The sensitivity of largescale circulations to land surface model physics revealed significant functional value to using a scalable, multi-model land surface modeling system in global weather and climate prediction.
cumulus schemes↗
MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles
We present classical molecular dynamics (MD) with Modified Embedded Atom Model (MEAM) simulations to investigate the role of primary radiation defects and radiogenic helium as factors affecting the phase stability of PuGa alloys in cooling–heating cycles at ambient pressure. The models of PuGa alloys equilibrated at ambient conditions were subjected to cooling–heating cycles in which they were initially cooled down to 100 K and then heated up to 500 K at ambient pressure. The rate of temperature change in the cycles was 10 K/ns. The simulations showed that the initial FCC phase of PuGa alloys undergo polymorphous transition in cooling to a lower symmetry α'-phase. All the alloys undergo direct and reverse polymorphous transitions in the cooling–heating cycles. The alloys containing vacancies shift in both transitions to lower temperatures relative to the defect-free alloys. The radiogenic helium has much less effect on the phase stability compared to that of primary radiation defects (in spite of the fact that helium concentration is twice of that for the primary radiation defects). Lastly, this computational result agrees with experimental data on unconventional stabilization mechanism of PuGa alloys.
36 MATERIALS SCIENCE↗
Comparison of tropical pacific temperature and current simulations with two vertical mixing schemes embedded in an ocean general circulation model and reference to observations
The Pacanowski-Philander (PP) and Mellor-Yamada (MY) parameterization models of vertical mixing by turbulent processes were embedded in the Geophysical Fluid Dynamics Laboratory high-resolution ocean general circulation model of the tropical Pacific Ocean. All other facets of the numerical simulations were the same. Simulations were made for the 1987-1988 period. At the equator the MY simulation produced near-surface temperatures more uniform with depth, a deeper thermocline, a deeper core speed of the Equatorial Undercurrent, and a South Equatorial Current with greater vertical thickness compared with that computed with the PP method. Along 140 deg W, between 5 deg N and 10 deg N, both simulations were the same. Moored buoy current and temperature observations had been recorded by the Pacific Marine Environmental Laboratory at three sites (165 deg E, 140 deg W, 110 deg W) along the equator and at three sites (5 deg N, 7 deg N, 9 deg N) along 140 deg W. Simulated temperatures were lower than those observed in the near-surface layer and higher than those observed in the thermocline. Temperature simulations were in better agreement with observations compared to current simulations. At the equator, PP current and temperature simulations were more representative of the observations than MY simulations.
Halpern, David↗
Comparison of Tropical Pacific Temperature and Current Simulations with Two Vertical Mixing Schemes Embedded in an Ocean General Circulation Model and Reference to Observation
The Pacanowski-Philander and Mellor-Yamada parameterization models of vertical mixing by turbulent processes were embedded in the Geophysical Fluid Dynamics Laboratory high-resolution ocean general circulation model of the tropical Pacific Ocean.
parameterization↗
Experimental validation of a co-simulation architecture for modeling whole-building and detailed electrical distribution performance
This article presents an experimental validation of a co-simulation architecture for simultaneously modeling whole-building energy performance and detailed building electrical distribution system performance. The co-simulation architecture consists of a whole-building energy model (EnergyPlus®) embedded within a Modelica-based building electrical distribution system library called the Building Electrical Efficiency Analysis Model (BEEAM) using the Functional Mock-up Interface standard. We validate the model using experimental data collected at a full-scale test cell within Lawrence Berkeley National Laboratory’s FLEXLAB® facility. In conclusion, we show that the co-simulation model accurately predicts the electrical, mechanical, and thermal performance of the test cell for typical loads with both an AC and a DC electrical distribution topology.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Steptoe Valley NV Data Compilation: Understanding a Stratigraphic Hydrothermal Resource through Geophysical Imaging
Sandia National Laboratories partnered with a multi-disciplinary group of subject matter experts to evaluate a stratigraphic geothermal resource in Steptoe Valley, Nevada using both established and novel geophysical imaging techniques. Provided here are a compilation of newly acquired data over the area and select modeling efforts. This encompasses a 3D geological model (inclusive of full Leapfrog files, Leapfrog viewer files, and XYZ data for faults and stratigraphy) with embedded geophysical modeling, controlled-source electromagnetic (CSEM) and magnetotelluric (MT) data packages, aqueous spring geochemistry data, seismic reflection interpretations, and a gravity data package. The stratigraphic reservoir in Steptoe Valley was previously discovered during oil and gas exploration. Subsequent studies, such as the Nevada Play Fairway Analysis, added data which further highlighted potential resource targets in the basin. Geophysical surveys, complimented with refined geologic mapping and geochemical sampling, were deployed to further characterize the resource. The resulting 3D geologic interpretation, conceptual model refinements, and reservoir simulations suggest that a power-capable reservoir is economically accessible in the Paleozoic carbonates of the deep/central basin. Additional geophysical characterization and exploration drilling efforts are recommended to calibrate interpretation and determine where/how to potentially develop the Steptoe resource. The geophysical tools, interpretations, lessons learned, and publicly available data generated by this study establish an exploration methodology to inform decisions for successful development of stratigraphic reservoirs.
15 GEOTHERMAL ENERGY↗
Uncertainty quantification for incident helium flux in plasma-exposed tungsten
In this work, the surface response of a tungsten plasma-facing component was simulated by a cluster-dynamics code, Xolotl, with a focus on quantifying the impact of uncertainty in one of the input parameters to Xolotl, namely, the incident helium flux. The simulated conditions involve a tungsten surface exposed to 100 eV helium ion implantations with a flux of either 4 × 10 22 or 4 × 10 25 He m -2 s -1 . Furthermore, two sources were used to describe the implanted helium depth distribution in tungsten, either molecular dynamics (MD) or a binary collision approximation code, the stopping and range of ions in matter (SRIM). The aim of this work is to evaluate and examine uncertain predictions on the helium retention based on these two different modeling methodologies that either neglect electronic energy loss or the crystalline structure of the solid, respectively. An embedded model-form error approach was pursued here in order to arrive at predictions that account for variability due to the two different data sources, and the impact of this model-form uncertainty in incident helium flux on Xolotl output was presented for the two implantation fluxes.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
RECONNECTION-DRIVEN CORONAL-HOLE JETS WITH GRAVITY AND SOLAR WIND
Coronal-hole jets occur ubiquitously in the Sun's coronal holes, at EUV and X-ray bright points associated with intrusions of minority magnetic polarity. The embedded-bipole model for these jets posits that they are driven by explosive, fast reconnection between the stressed closed field of the embedded bipole and the open field of the surrounding coronal hole. Previous numerical studies in Cartesian geometry, assuming uniform ambient magnetic field and plasma while neglecting gravity and solar wind, demonstrated that the model is robust and can produce jet-like events in simple configurations. We have extended these investigations by including spherical geometry, gravity, and solar wind in a nonuniform, coronal hole-like ambient atmosphere. Our simulations confirm that the jet is initiated by the onset of a kink-like instability of the internal closed field, which induces a burst of reconnection between the closed and external open field, launching a helical jet. Our new results demonstrate that the jet propagation is sustained through the outer corona, in the form of a traveling nonlinear Alfvén wave front trailed by slower-moving plasma density enhancements that are compressed and accelerated by the wave. This finding agrees well with observations of white-light coronal-hole jets, and can explain microstreams and torsional Alfvén waves detected in situ in the solar wind. We also use our numerical results to deduce scaling relationships between properties of the coronal source region and the characteristics of the resulting jet, which can be tested against observations.
79 ASTRONOMY AND ASTROPHYSICS↗
Reconnection-Driven Coronal-Hole Jets with Gravity and Solar Wind
Coronal-hole jets occur ubiquitously in the Sun's coronal holes, at EUV and X-ray bright points associated with intrusions of minority magnetic polarity. The embedded-bipole model for these jets posits that they are driven by explosive, fast reconnection between the stressed closed field of the embedded bipole and the open field of the surrounding coronal hole. Previous numerical studies in Cartesian geometry, assuming uniform ambient magnetic field and plasma while neglecting gravity and solar wind, demonstrated that the model is robust and can produce jet-like events in simple configurations. We have extended these investigations by including spherical geometry,gravity, and solar wind in a nonuniform, coronal hole-like ambient atmosphere. Our simulations confirm that the jet is initiated by the onset of a kink-like instability of the internal closed field, which induces a burst of reconnection between the closed and external open field, launching a helical jet. Our new results demonstrate that the jet propagation is sustained through the outer corona, in the form of a traveling nonlinear Alfven wave front trailed by slower-moving plasma density enhancements that are compressed and accelerated by the wave. This finding agrees well with observations of white-light coronal-hole jets, and can explain microstreams and torsional Alfven waves detected in situ in the solar wind. We also use our numerical results to deduce scaling relationships between properties of the coronal source region and the characteristics of the resulting jet, which can be tested against observations.
Karpen, J. T.↗
A model for a knowledge-based system's life cycle
The American Institute of Aeronautics and Astronautics has initiated a Committee on Standards for Artificial Intelligence. Presented here are the initial efforts of one of the working groups of that committee. The purpose here is to present a candidate model for the development life cycle of Knowledge Based Systems (KBS). The intent is for the model to be used by the Aerospace Community and eventually be evolved into a standard. The model is rooted in the evolutionary model, borrows from the spiral model, and is embedded in the standard Waterfall model for software development. Its intent is to satisfy the development of both stand-alone and embedded KBSs. The phases of the life cycle are detailed as are and the review points that constitute the key milestones throughout the development process. The applicability and strengths of the model are discussed along with areas needing further development and refinement by the aerospace community.
Kiss, Peter A.↗
Artificial Intelligence Software Engineering (AISE) model
The American Institute of Aeronautics and Astronautics has initiated a committee on standards for Artificial Intelligence. Presented are the initial efforts of one of the working groups of that committee. A candidate model is presented for the development life cycle of knowledge based systems (KBSs). The intent is for the model to be used by the aerospace community and eventually be evolved into a standard. The model is rooted in the evolutionary model, borrows from the spiral model, and is embedded in the standard Waterfall model for software development. Its intent is to satisfy the development of both stand-alone and embedded KBSs. The phases of the life cycle are shown and detailed as are the review points that constitute the key milestones throughout the development process. The applicability and strengths of the model are discussed along with areas needing further development and refinement by the aerospace community.
Kiss, Peter A.↗
Three-dimensional flow model development for thermal mixing and stratification modeling in reactor system transients analyses
Mixing, thermal-stratification, and mass transport phenomena in large pools or enclosures play major roles for the safety of reactor systems. Depending on the fidelity requirement and computational resources, various modeling methods, from the 0-D perfect mixing model to 3-D Computational Fluid Dynamics (CFD) models, are available. Each is associated with its own advantages and shortcomings. It is very desirable to develop an advanced and efficient thermal mixing and stratification modeling capability embedded in a modern system analysis code to improve the accuracy of reactor safety analyses and to reduce modeling uncertainties. An advanced system analysis tool, SAM, is being developed at Argonne National Laboratory for advanced non-LWR reactor safety analysis. While SAM is being developed as a system-level modeling and simulation tool, a reduced-order three-dimensional module is under development to model the mull-dimensional flow and thermal mixing and stratification in large enclosures of reactor systems. This paper provides an overview of the three-dimensional finite element flow model in SAM, including the governing equations, stabilization scheme, and solution methods. Additionally, several verification and validation tests are presented, including lid-driven cavity flow, natural convection inside a cavity, laminar flow in a channel of parallel plates. Here, based on the comparisons with the analytical solutions and experimental results, it is demonstrated that the developed 3-D fluid model can perform very well for a wide range of flow problems.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Advanced Model Developments in SAM for Thermal Stratification Analysis during Reactor Transients
Mixing, thermal-stratification, and mass transport phenomena in large pools or enclosures play major roles for the safety of reactor systems. Depending on the fidelity requirement and computational resources, various modeling methods, from the 0-D perfect mixing model to 3-D Computational Fluid Dynamics (CFD) models, are available. Each is associated with its own advantages and shortcomings. It is very desirable to develop an advanced and efficient thermal mixing and stratification modeling capability embedded in a modern system analysis code to improve the accuracy of reactor safety analyses and to reduce modeling uncertainties.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Development of a Reduced-Order Three-Dimensional Flow Model for Thermal Mixing and Stratification Simulation during Reactor Transients
Mixing, thermal-stratification, and mass transport phenomena in large pools or enclosures play major roles for the safety of reactor systems. Depending on the fidelity requirement and computational resources, various modeling methods, from the 0-D perfect mixing model to 3-D Computational Fluid Dynamics (CFD) models, are available. Each is associated with its own advantages and shortcomings. It is very desirable to develop an advanced and efficient thermal mixing and stratification modeling capability embedded in a modern system analysis code to improve the accuracy of reactor safety analyses and to reduce modeling uncertainties. An advanced system analysis tool, SAM, is being developed at Argonne National Laboratory for advanced non-LWR reactor safety analysis. While SAM is being developed as a system-level modeling and simulation tool, a reduced-order three-dimensional module is under development to model the multi-dimensional flow and thermal mixing and stratification in large enclosures of reactor systems. This paper provides an overview of the three-dimensional finite element flow model in SAM, including the governing equations, stabilization scheme, and solution methods. Additionally, several verification and validation tests are presented, including lid-driven cavity flow, natural convection inside a cavity, laminar flow in a channel of parallel plates. Based on the comparisons with the analytical solutions and experimental results, it is demonstrated that the developed 3-D fluid model can perform very well for a wide range of flow problems.
Hu, Rui↗
Toward particle accelerator machine state embeddings as a modality for large language models
Understanding and diagnosing the state of a particle accelerator requires navigating high-dimensional control system data, often involving hundreds of interdependent parameters. We propose a novel multimodal embedding framework that jointly learns representations of machine states from both numerical control system readouts and natural language descriptions. This enables the translation of complex machine conditions into human-readable summaries while maintaining fidelity to the underlying physical system. The obtained embeddings are subsequently adapted to an open-weights large language model via cross-attention conditioning. We demonstrate a first implementation trained on European XFEL machine state data. This work covers the embedding model architecture, training methodology, and presents initial examples demonstrating the model's capabilities in action. Due to the general concept of machine state, the model can be easily adapted to other facilities and control system environments.
Accelerator Physics↗