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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape: Modeling Archive

This modeling archive is in support of the Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) publication "Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape", by Murphy et al. (2025). This archive contains model input files and outputs from landscape-scale simulations conducted using ELM, the land model component of the Department of Energy’s Energy Exascale Earth System Model (E3SM), at the Council NGEE Arctic field site (Council Road mile marker 71) on Alaska’s Seward Peninsula. Input data and model output from two sets of ELM simulations are provided. The first set of simulations were conducted with the two default ELM Arctic plant functional types (PFTs; broadleaf deciduous boreal shrub and a C3 grass) and the second set of simulations were conducted with a set of nine Arctic-specific PFTs including nonvascular mosses and lichens, graminoids, forbs, evergreen dwarf shrubs, three height classes of deciduous shrubs (dwarf, low, and low to tall), and deciduous alder shrubs (Sulman et al., 2021). Parameter names and major parameter changes in the Arctic-specific PFT configuration are described in Sulman et al. (2021) and archived in the Sulman et al. (2021) dataset (see below). Simulations were spatially explicit, covering an approximately 6.4X3.3 km domain at the Council site with a spatial resolution of 100 m for a total of 2,112 simulated grid cells under each ELM PFT configuration. The modeling archive contains meteorological forcing (seven *.nc files and one *.txt file), a domain definition file (one *.nc files), land surface configuration files (two *.nc files), parameter files (two *.nc files), annual ELM output files spanning 1980-2014 (68 *.nc files), and a User’s Guide (*pdf file). Additional information on the provided files is in the “Modeling Archive Contents” section of the User’s Guide. Model outputs are aggregated to the column scale (i.e. PFT-specific outputs are not provided here).

Murphy, Bailey [ORNL] (ORCID:0000000203995221)↗
DOE OSTI2024

Quantifying structural errors in cloud condensation nuclei activity from reduced representation of aerosol size distributions

Aerosol effects on clouds and radiation are the dominant contribution to uncertainty in radiative forcing relative to the pre-industrial atmosphere. While previous studies have assessed the impact of parametric uncertainty on modeled forcing, structural errors from the numerical representation of particle distributions have not been well quantified. Here we present a framework for quantifying error in aerosol size distributions and cloud condensation nuclei activity, which we apply to the widely used 4-mode version of the Modal Aerosol Module (MAM4). Box model predictions from the MAM4 are evaluated against the Particle Monte Carlo Model for Simulating Aerosol Interactions and Chemistry (PartMC-MOSAIC), a benchmark model that tracks the evolution of individual particles. We show that size distributions simulated by MAM4 diverge from those simulated by PartMC-MOSAIC after only a few hours of aging by condensation and coagulation in polluted conditions, which leads to large errors in modeled cloud condensation nuclei concentrations. We find that differences between MAM4 and PartMC-MOSAIC are largest under polluted conditions, where the size distribution evolves rapidly though aging by condensation of semi-volatile substances and coagulation among particles. These findings suggest that structural error in modeled aerosol properties contributes to the large inter-model variability in aerosol radiative forcing.

Fierce, Laura M.↗
NASA NTRS1996

There aren't Non-Standard Solutions for the Braid Group Representations of the QYBE Associated with 10-D Representations of SU(4)

It is well known that the quantum Yang-Baxter equations (QYBE) play an important role in various theoretical and mathematical physics, such as completely integrable system in (1 + 1)-dimensions, exactly solvable models in statistical mechanics, the quantum inverse scattering method and the conformal field theories in 2-dimensions. Recently, much remarkable progress has been made in constructing the solutions of the QYBE associated with the representations of lie algebras. It is shown that for some cases except the standard solutions, there also exist new solutions, but the others have not non-standard solutions. In this paper by employing the weight conservation and the diagrammatic techniques we show that the solution associated with the 10-D representations of SU (4) are standard alone.

Yijun, Huang↗
NASA NTRS2007

Generative Representations for Automated Design of Robots

A method of automated design of complex, modular robots involves an evolutionary process in which generative representations of designs are used. The term generative representations as used here signifies, loosely, representations that consist of or include algorithms, computer programs, and the like, wherein encoded designs can reuse elements of their encoding and thereby evolve toward greater complexity. Automated design of robots through synthetic evolutionary processes has already been demonstrated, but it is not clear whether genetically inspired search algorithms can yield designs that are sufficiently complex for practical engineering. The ultimate success of such algorithms as tools for automation of design depends on the scaling properties of representations of designs. A nongenerative representation (one in which each element of the encoded design is used at most once in translating to the design) scales linearly with the number of elements. Search algorithms that use nongenerative representations quickly become intractable (search times vary approximately exponentially with numbers of design elements), and thus are not amenable to scaling to complex designs. Generative representations are compact representations and were devised as means to circumvent the above-mentioned fundamental restriction on scalability. In the present method, a robot is defined by a compact programmatic form (its generative representation) and the evolutionary variation takes place on this form. The evolutionary process is an iterative one, wherein each cycle consists of the following steps: 1. Generative representations are generated in an evolutionary subprocess. 2. Each generative representation is a program that, when compiled, produces an assembly procedure. 3. In a computational simulation, a constructor executes an assembly procedure to generate a robot. 4. A physical-simulation program tests the performance of a simulated constructed robot, evaluating the performance according to a fitness criterion to yield a figure of merit that is fed back into the evolutionary subprocess of the next iteration. In comparison with prior approaches to automated evolutionary design of robots, the use of generative representations offers two advantages: First, a generative representation enables the reuse of components in regular and hierarchical ways and thereby serves a systematic means of creating more complex modules out of simpler ones. Second, the evolved generative representation may capture intrinsic properties of the design problem, so that variations in the representations move through the design space more effectively than do equivalent variations in a nongenerative representation. This method has been demonstrated by using it to design some robots that move, variously, by walking, rolling, or sliding. Some of the robots were built (see figure). Although these robots are very simple, in comparison with robots designed by humans, their structures are more regular, modular, hierarchical, and complex than are those of evolved designs of comparable functionality synthesized by use of nongenerative representations.

Homby, Gregory S.↗
NASA NTRS1992

Cognition and procedure representational requirements for predictive human performance models

Models and modeling environments for human performance are becoming significant contributors to early system design and analysis procedures. Issues of levels of automation, physical environment, informational environment, and manning requirements are being addressed by such man/machine analysis systems. The research reported here investigates the close interaction between models of human cognition and models that described procedural performance. We describe a methodology for the decomposition of aircrew procedures that supports interaction with models of cognition on the basis of procedures observed; that serves to identify cockpit/avionics information sources and crew information requirements; and that provides the structure to support methods for function allocation among crew and aiding systems. Our approach is to develop an object-oriented, modular, executable software representation of the aircrew, the aircraft, and the procedures necessary to satisfy flight-phase goals. We then encode in a time-based language, taxonomies of the conceptual, relational, and procedural constraints among the cockpit avionics and control system and the aircrew. We have designed and implemented a goals/procedures hierarchic representation sufficient to describe procedural flow in the cockpit. We then execute the procedural representation in simulation software and calculate the values of the flight instruments, aircraft state variables and crew resources using the constraints available from the relationship taxonomies. The system provides a flexible, extensible, manipulative and executable representation of aircrew and procedures that is generally applicable to crew/procedure task-analysis. The representation supports developed methods of intent inference, and is extensible to include issues of information requirements and functional allocation. We are attempting to link the procedural representation to models of cognitive functions to establish several intent inference methods including procedural backtracking with concurrent search, temporal reasoning, and constraint checking for partial ordering of procedures. Finally, the representation is being linked to models of human decision making processes that include heuristic, propositional and prescriptive judgement models that are sensitive to the procedural content in which the valuative functions are being performed.

Corker, K.↗
NASA NTRS2004

Generative Representations for Computer-Automated Design Systems

With the increasing computational power of Computers, software design systems are progressing from being tools for architects and designers to express their ideas to tools capable of creating designs under human guidance. One of the main limitations for these computer-automated design programs is the representation with which they encode designs. If the representation cannot encode a certain design, then the design program cannot produce it. Similarly, a poor representation makes some types of designs extremely unlikely to be created. Here we define generative representations as those representations which can create and reuse organizational units within a design and argue that reuse is necessary for design systems to scale to more complex and interesting designs. To support our argument we describe GENRE, an evolutionary design program that uses both a generative and a non-generative representation, and compare the results of evolving designs with both types of representations.

Hornby, Gregory S.↗
DOE OSTI2024

Learning energy-based representations of quantum many-body states

Efficient representation of quantum many-body states on classical computers is a problem of practical importance. An ideal representation of a quantum state combines a succinct characterization informed by the structure and symmetries of the system along with the ability to predict the physical observables of interest. Several machine-learning approaches have been recently used to construct such classical representations, which enable predictions of observables and account for physical symmetries. However, the structure of a quantum state typically gets lost unless a specialized is employed based on prior knowledge of the system. Moreover, most such approaches give no information about what states are easier to learn in comparison with others. Here, we propose a generative energy-based representation of quantum many-body states derived from Gibbs distributions used for modeling the thermal states of classical spin systems. Based on the prior information on a family of quantum states, the energy function can be specified by a small number of parameters using an explicit low-degree polynomial or a generic parametric family such as neural nets and can naturally include the known symmetries of the system. Our results show that such a representation can be efficiently learned from data using exact algorithms in a form that enables the prediction of expectation values of physical observables. Importantly, the structure of the learned energy function provides a natural explanation for the difficulty of learning an energy-based representation of a given class of quantum states when measured in a certain basis. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Flux-Based Finite Volume representations for general thermal problems

Flux-Based Finite Volume (FV) element representations for general thermal problems are given in conjunction with a generalized trapezoidal gamma-T family of algorithms, formulated following the spirit of what we term as the Lax-Wendroff based FV formulations. The new flux-based representations introduced offer an improved physical interpretation of the problem along with computationally convenient and attractive features. The space and time discretization emanate from a conservation form of the governing equation for thermal problems, and in conjunction with the flux-based element representations give rise to a physically improved and locally conservative numerical formulations. The present representations seek to involve improved locally conservative properties, improved physical representations and computational features; these are based on a 2D, bilinear FV element and can be extended for other cases. Time discretization based on a gamma-T family of algorithms in the spirit of a Lax-Wendroff based FV formulations are employed. Numerical examples involving linear/nonlinear steady and transient situations are shown to demonstrate the applicability of the present representations for thermal analysis situations.

Mohan, Ram V.↗
NASA NTRS1992

When Does Changing Representation Improve Problem-Solving Performance?

The aim of changing representation is the improvement of problem-solving efficiency. For the most widely studied family of methods of change of representation it is shown that the value of a single parameter, called the expulsion factor, is critical in determining (1) whether the change of representation will improve or degrade problem-solving efficiency and (2) whether the solutions produced using the change of representation will or will not be exponentially longer than the shortest solution. A method of computing the expansion factor for a given change of representation is sketched in general and described in detail for homomorphic changes of representation. The results are illustrated with homomorphic decompositions of the Towers of Hanoi problem.

Holte, Robert↗
NASA NTRS2005

An XML Representation for Crew Procedures

NASA ensures safe operation of complex systems through the use of formally-documented procedures, which encode the operational knowledge of the system as derived from system experts. Crew members use procedure documentation on the ground for training purposes and on-board space shuttle and space station to guide their activities. Investigators at JSC are developing a new representation for procedures that is content-based (as opposed to display-based). Instead of specifying how a procedure should look on the printed page, the content-based representation will identify the components of a procedure and (more importantly) how the components are related (e.g., how the activities within a procedure are sequenced; what resources need to be available for each activity). This approach will allow different sets of rules to be created for displaying procedures on a computer screen, on a hand-held personal digital assistant (PDA), verbally, or on a printed page, and will also allow intelligent reasoning processes to automatically interpret and use procedure definitions. During his NASA fellowship, Dr. Simpson examined how various industries represent procedures (also called business processes or workflows), in areas such as manufacturing, accounting, shipping, or customer service. A useful method for designing and evaluating workflow representation languages is by determining their ability to encode various workflow patterns, which depict abstract relationships between the components of a procedure removed from the context of a specific procedure or industry. Investigators have used this type of analysis to evaluate how well-suited existing workflow representation languages are for various industries based on the workflow patterns that commonly arise across industry-specific procedures. Based on this type of analysis, it is already clear that existing workflow representations capture discrete flow of control (i.e., when one activity should start and stop based on when other activities start and stop), but do not capture the flow of data, materials, resources or priorities. Existing workflow representation languages are also limited to representing sequences of discrete activities, and cannot encode procedures involving continuous flow of information or materials between activities.

Simpson, Richard C.↗
DOE OSTI2025

Quantum Algorithms for Representation-Theoretic Multiplicities

Kostka, Littlewood-Richardson, Plethysm, and Kronecker coefficients are the multiplicities of irreducible representations in the decomposition of representations of the symmetric group that play an important role in representation theory, geometric complexity, and algebraic combinatorics. We give quantum algorithms for computing these coefficients whenever the ratio of dimensions of the representations is polynomial. We show that there is an efficient classical algorithm for computing the Kostka numbers under this restriction and conjecture the existence of an analogous algorithm for the Littlewood-Richardson coefficients. We argue why such classical algorithm does not straightforwardly work for the Plethysm and Kronecker coefficients and conjecture that our quantum algorithms lead to superpolynomial speedups. The conjecture about Kronecker coefficients was disproved by Panova [Polynomial time classical versus quantum algorithms for representation theoretic multiplicities, arXiv:2502.20253] with a classical algorithm which, if optimal, points to a 𝒪⁡(𝑛 4+2⁢𝑘 ) vs $\tilde{Ω}$⁡(𝑛 4⁢𝑘 2 +1 ) polynomial gap in quantum vs classical computational complexity for an integer parameter 𝑘.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Enhancing occupant behavior representation for interoperability between building information modeling and building energy modeling

Building Performance Simulation (BPS) has been adopted as an essential tool for designing, operating, and retrofitting buildings to optimize energy efficiency throughout the building life cycle. The Green Building XML (gbXML) schema facilitates seamless data exchange between Building Information Modeling (BIM) and Building Energy Modeling (BEM) software tools. However, limited occupant behavior (OB) representation in BIM often leads to inconsistent and inaccurate energy simulation in BEM software. This paper presents 154 systematic enhancements to the existing occupant behavior XML (obXML) schema v1.3.4, initially developed for standardizing OB representation for BEM, to address existing limitations and improve interoperability with BIM models. The enhancements encompass improved integration with BIM models through extended building representations and system operations, expanded support for advanced OB models with additional environmental parameters and mathematical capabilities, and implementation of a standardized model documentation framework. To facilitate seamless data transformation between gbXML and obXML schemas, we developed a publicly available gb-obXML Schema Converter. Three case studies demonstrate the enhanced schema’s capabilities: representation of building information using a two-story office building model, documentation of a window operation behavior model, and validation of the schema converter’s functionality. The enhanced obXML schema v1.4 enables sophisticated modeling of occupant-building interactions while maintaining consistency with industry-standard BIM schemas. The standardized documentation framework facilitates reproducibility and knowledge sharing in the OB research community, while the schema converter automates the integration of building information into OB simulation workflows. These enhancements establish a foundation for more accurate building performance simulation by supporting sophisticated representation of occupant behavior within the BIM-to-BEM simulation workflows.

Chung, Jihoon↗
DOE OSTI2024

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have used strings, fingerprints, global features and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a new approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enhancing expressivity and interpretability. Learning to predict the stereoelectronics-infused representation with a tailored double graph neural network workflow enables its application to any downstream molecular machine learning task without expensive quantum-chemical calculations. We show that the explicit addition of stereoelectronic information substantially improves the performance of message-passing two-dimensional machine learning models for molecular property prediction. We show that the learned representations trained on small molecules can accurately extrapolate to much larger molecular structures, yielding chemical insight into orbital interactions for previously intractable systems, such as entire proteins, opening new avenues of molecular design. Finally, we have developed a web application (simg.cheme.cmu.edu) where users can rapidly explore stereoelectronic information for their own molecular systems.

Boiko, Daniil A↗
NASA NTRS1972

Representations of the language recognition problem for a theorem prover

Two representations of the language recognition problem for a theorem prover in first order logic are presented and contrasted. One of the representations is based on the familiar method of generating sentential forms of the language, and the other is based on the Cocke parsing algorithm. An augmented theorem prover is described which permits recognition of recursive languages. The state-transformation method developed by Cordell Green to construct problem solutions in resolution-based systems can be used to obtain the parse tree. In particular, the end-order traversal of the parse tree is derived in one of the representations. An inference system, termed the cycle inference system, is defined which makes it possible for the theorem prover to model the method on which the representation is based. The general applicability of the cycle inference system to state space problems is discussed. Given an unsatisfiable set S, where each clause has at most one positive literal, it is shown that there exists an input proof. The clauses for the two representations satisfy these conditions, as do many state space problems.

Minker, J.↗
NASA NTRS1984

Volumetric representation for object model acquisition

This paper describes a volumetric representation that has been specified for use in a system that derives object models from a sequence of images with viewpoint specifications. This volumetric representation is an enumerative structure referred to here as a volume segment representation. The model acquisition system was designed to form an initial object approximation, then refine that approximation as subsequent information is obtained. The refinement process requires a readily modifiable object representation, while the overall goal of the system demands a representation descriptive of surface detail. The volume segment structure provides both of those capabilities.

Martin, W. N.↗