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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Partitioning of Large-Scale Power Electronics-Based Power Systems for Small-Signal Stability Analysis

The nodal admittance matrix (NAM)-based approach is suitable for analyzing the small-signal stability of large-scale power electronics-based power systems (PEPSs) as it preserves the system structure by utilizing the admittance matrix. Previously, NAM-based area partition has been proposed, which divides the system into various subareas and interconnections for easier analysis of the low-dimension matrix compared to the entire system-based high-dimension matrix. However, no partition algorithm has been presented for the NAM-based area partition method. This paper focuses on implementing the spectral partitioning algorithm for partitioning large-scale PEPSs into a low-dimension matrix to reduce the computation complexity of the analysis. These spectral components facilitate data transformation into a new space, enabling the application of traditional clustering methods like k-means. To evaluate the performance of the partitioning method, the subareas and interconnections obtained from the spectral clustering algorithm are incorporated into the NAM-based area partition method for a large system with 140 buses. The computational times of the original method, where the NAM-based criterion is directly applied to the entire system, are compared with those of the NAM-based partition method in MATLAB. PSCAD simulations of the whole system and the obtained subareas are conducted to validate the effectiveness of the proposed algorithm.

Nupur, Nupur↗

DOE OSTI2023

A Fast and Scalable Genetic Algorithm-Based Approach for Planning of Microgrids in Distribution Networks

As a result of climate change, extreme weather events are occurring more frequently and with increasing impact. This trend poses a significant challenge for distribution utilities and system operators to ensure that there is uninterrupted power supply to critical loads in their networks; thus, the level of proactive preparation of the distribution system to be able to handle severe impacts of extreme weather events represents the system's resilience. One method that distribution system planners can use to prepare for future extreme events is to plan multiple microgrids which can use local generation as much as possible to supply critical loads. But partitioning an existing distribution system such that multiple feasible islands are planned and which are capable of supporting critical loads is still challenging for distribution systems - first, because of the size of the network graph partitioning problem and, second, because of the difficulty in properly formulating the desired attributes of such islands or microgrids. Therefore, this paper presents a genetic algorithm based approach that facilitates incorporating multiple objectives for grid partitioning by formulating two types of problems - node allocation and edge elimination - and it considers multiple topological and resilience-enhancing objectives. The performance of the proposed genetic algorithm-based approach is numerically evaluated on multiple test systems as well as on a real distribution feeder in Colorado, United States.

genetic algorithm↗

DOE OSTI2023

Perennial grass root system specializes for multiple resource acquisitions with differential elongation and branching patterns

Roots optimize the acquisition of limited soil resources, but relationships between root forms and functions have often been assumed rather than demonstrated. Furthermore, how root systems co-specialize for multiple resource acquisitions is unclear. Theory suggests that trade-offs exist for the acquisition of different resource types, such as water and certain nutrients. Measurements used to describe the acquisition of different resources should then account for differential root responses within a single system. To demonstrate this, we grew Panicum virgatum in split-root systems that vertically partitioned high water availability from nutrient availability so that root systems must absorb the resources separately to fully meet plant demands. We evaluated root elongation, surface area, and branching, and we characterized traits using an order-based classification scheme. Plants allocated approximately 3/4th of primary root length towards water acquisition, whereas lateral branches were progressively allocated towards nutrients. However, root elongation rates, specific root length, and mass fraction were similar. Our results support the existence of differential root functioning within perennial grasses. Similar responses have been recorded in many plant functional types suggesting a fundamental relationship. Root responses to resource availability can be incorporated into root growth models via maximum root length and branching interval parameters.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1988

Cell separation by immunoaffinity partitioning with polyethylene glycol-modified Protein A in aqueous polymer two-phase systems

Previous work has shown that polyethylene glycol (PEG)-bound antibodies can be used as affinity ligands in PEG-dextran two-phase systems to provide selective partitioning of cells to the PEG-rich phase. In the present work it is shown that immunoaffinity partitioning can be simplified by use of PEG-modified Protein A which complexes with unmodified antibody and cells and shifts their partitioning into the PEG-rich phase, thus eliminating the need to prepare a PEG-modified antibody for each cell type. In addition, the paper provides a more rigorous test of the original technique with PEG-bound antibodies by showing that it is effective at shifting the partitioning of either cell type of a mixture of two cell populations.

Karr, Laurel J.↗

NASA NTRS1989

The nature and barium partitioning between immiscible melts - A comparison of experimental and natural systems with reference to lunar granite petrogenesis

Elemental partitioning between immiscible melts has been studied using experimental liquid-liquid Kds and those determined by analysis of immiscible glasses in basalt mesostases in order to investigate lunar granite petrogenesis. Experimental data show that Ba is partitioned into the basic immiscible melt, while probe analysis results show that Ba is partitioned into the granitic immiscible melt. It is concluded that lunar granite of significant size can only occur in a plutonic or deep hypabyssal environment.

Neal, C. R.↗

NASA NTRS2014

Dynamic Airspace Configuration

In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

airspace↗

NASA NTRS1993

Wigner expansions for partition functions of nonrelativistic and relativistic oscillator systems

The equilibrium quantum statistics of various anharmonic oscillator systems including relativistic systems is considered within the Wigner phase space formalism. For this purpose the Wigner series expansion for the partition function is generalized to include relativistic corrections. The new series for partition functions and all thermodynamic potentials yield quantum corrections in terms of powers of h(sup 2) and relativistic corrections given by Kelvin functions (modified Hankel functions) K(sub nu)(mc(sup 2)/kT). As applications, the symmetric Toda oscillator, isotonic and singular anharmonic oscillators, and hindered rotators, i.e. oscillators with cosine potential, are addressed.

Zylka, Christian↗

NASA NTRS1991

Rule groupings: A software engineering approach towards verification of expert systems

Currently, most expert system shells do not address software engineering issues for developing or maintaining expert systems. As a result, large expert systems tend to be incomprehensible, difficult to debug or modify and almost impossible to verify or validate. Partitioning rule based systems into rule groups which reflect the underlying subdomains of the problem should enhance the comprehensibility, maintainability, and reliability of expert system software. Attempts were made to semiautomatically structure a CLIPS rule base into groups of related rules that carry the same type of information. Different distance metrics that capture relevant information from the rules for grouping are discussed. Two clustering algorithms that partition the rule base into groups of related rules are given. Two independent evaluation criteria are developed to measure the effectiveness of the grouping strategies. Results of the experiment with three sample rule bases are presented.

Mehrotra, Mala↗

DOE OSTI2022

A Fast and Scalable Genetic Algorithm-Based Approach for Planning of Microgrids in Distribution Networks: Preprint

As a result of climate change, extreme weather events are occurring more frequently and with increasing impact. This trend poses a significant challenge for distribution utilities and system operators to ensure that there is uninterrupted power supply to critical loads in their networks; thus, the level of proactive preparation of the distribution system to be able to handle severe impacts of extreme weather events represents the system's resilience. One method that distribution systems use to prepare for extreme events is to form multiple microgrids and thereby isolate themselves from the grid supply by using local generation as much as possible to supply critical loads. But partitioning an existing system into multiple feasible islands capable of supporting critical loads is still challenging for distribution systems - first, because of the size of the graph partitioning problem and, second, because of the difficulty in properly formulating the desired attributes of such islands or microgrids. Therefore, this paper presents a genetic algorithmbased approach that facilitates incorporating multiple objectives for grid partitioning by formulating two types of problems - node allocation and edge elimination - and it considers multiple topological and resilience-enhancing objectives. The performance of the proposed genetic algorithm-based approach is numerically evaluated on multiple test systems as well as on a real distribution feeder in Colorado, USA.

edge elimination↗

NASA NTRS1978

The law of constant rejection

Improvements in analytical technique, study of multielement partitioning in natural systems, and improvements in ionic radius values have permitted construction of Onuma diagrams, in which the logarithm of partition coefficient is plotted versus ionic radius. The optimum radii, corresponding to crystallographic sites, do change in response to changes in major element composition for any particular mineral-type. In natural systems elements compete for sites rather than substituting for another element. It is proposed on empirical grounds, for equilibrium ionic bonding, that Onuma diagram curves for a particular lattice site are parabolic near optimum radius, linear elsewhere, parallel for different valences, and mirror images on opposite sides of optimum. Deviations may be due to overlapping peaks, liquid structure, polyvalence, bonding differences, contamination, kinetics, alteration, etc. However, dominant crystal-chemical control is indicated.

Philpotts, J. A.↗

NASA NTRS2007

Development of the Functional Flow Block Diagram for the J-2X Rocket Engine System

The J-2X program calls for the upgrade of the Apollo-era Rocketdyne J-2 engine to higher power levels, using new materials and manufacturing techniques, and with more restrictive safety and reliability requirements than prior human-rated engines in NASA history. Such requirements demand a comprehensive systems engineering effort to ensure success. Pratt & Whitney Rocketdyne system engineers performed a functional analysis of the engine to establish the functional architecture. J-2X functions were captured in six major operational blocks. Each block was divided into sub-blocks or states. In each sub-block, functions necessary to perform each state were determined. A functional engine schematic consistent with the fidelity of the system model was defined for this analysis. The blocks, sub-blocks, and functions were sequentially numbered to differentiate the states in which the function were performed and to indicate the sequence of events. The Engine System was functionally partitioned, to provide separate and unique functional operators. Establishing unique functional operators as work output of the System Architecture process is novel in Liquid Propulsion Engine design. Each functional operator was described such that its unique functionality was identified. The decomposed functions were then allocated to the functional operators both of which were the inputs to the subsystem or component performance specifications. PWR also used a novel approach to identify and map the engine functional requirements to customer-specified functions. The final result was a comprehensive Functional Flow Block Diagram (FFBD) for the J-2X Engine System, decomposed to the component level and mapped to all functional requirements. This FFBD greatly facilitates component specification development, providing a well-defined trade space for functional trades at the subsystem and component level. It also provides a framework for function-based failure modes and effects analysis (FMEA), and a rigorous baseline for the functional architecture.

White, Thomas↗

NASA NTRS1993

Multi-viewpoint clustering analysis

In this paper, we address the feasibility of partitioning rule-based systems into a number of meaningful units to enhance the comprehensibility, maintainability and reliability of expert systems software. Preliminary results have shown that no single structuring principle or abstraction hierarchy is sufficient to understand complex knowledge bases. We therefore propose the Multi View Point - Clustering Analysis (MVP-CA) methodology to provide multiple views of the same expert system. We present the results of using this approach to partition a deployed knowledge-based system that navigates the Space Shuttle's entry. We also discuss the impact of this approach on verification and validation of knowledge-based systems.

Mehrotra, Mala↗

DOE OSTI2021

Virtual Log-Structured Storage for High-Performance Streaming

Over the past decade, given the higher number of data sources (e.g., Cloud applications, Internet of things) and critical business demands, Big Data transitioned from batch-oriented to real-time analytics. Stream storage systems, such as Apache Kafka, are well known for their increasing role in real-time Big Data analytics. For scalable stream data ingestion and processing, they logically split a data stream topic into multiple partitions. Stream storage systems keep multiple data stream copies to protect against data loss while implementing a stream partition as a replicated log. This architectural choice enables simplified development while trading cluster size with performance and the number of streams optimally managed. This paper introduces a shared virtual log-structured storage approach for improving the cluster throughput when multiple producers and consumers write and consume in parallel data streams. Stream partitions are associated with shared replicated virtual logs transparently to the user, effectively separating the implementation of stream partitioning (and data ordering) from data replication (and durability). We implement the virtual log technique in the KerA stream storage system. When comparing with Apache Kafka, KerA improves the cluster ingestion throughput by up to 4x when multiple producers write over hundreds of data streams.

consistent stream ordering↗

NASA NTRS1989

Diffusion, phase equilibria and partitioning experiments in the Ni-Fe-Ru system

Results are presented on thin-film diffusion experiments designed to investigate phase equilibria in systems containing high concentrations of Pt-group elements, such as Ni-Fe-Ru-rich systems containing Pt, at temperatures of 1273, 1073, and 873 K. The rate of Ru diffusion in Ni was determined as a function of temperature, and, in addition, the degree of Pt and Ir partitioning between phases in a Ni-Fe-Ru-rich system and of V between phases in a Ni-Fe-O-rich system at 873 were determined. It was found that Pt preferentially partitions into the (gamma)Ni-Fe phase, whereas Ir prefers the (epsilon)Ru-Fe phase. V partitions strongly into Fe oxides relative to (gamma)Ni-Fe. These results have direct application to the origin and thermal history of the alloys rich in Pt-group elements in meteorites.

Blum, Joel D.↗

NASA NTRS1982

Countercurrent distribution of biological cells

Detailed physiochemical studies of dextran/poly(ethylene glycol) (PEG) two phase systems were carried out to characterize and provide understanding of the properties of the systems which determine cell partition and the electrophoretic behavior of phase drops responsible for electric field driven phase separation. A detailed study of the electrostatic and electrokinetic potentials developed in these systems was carried out. The salt partition was examined both in phase systems and with pure polymer solutions via equilibrium dialysis and mechanism of sulfate, chloride and phosphate partition shown to be exclusion by PEG rather than binding by dextran. Salt partition was shown to have a strong effect on the polymer compositions of the phases as well, an effect which produces large changes in the interfacial tension between them. These effects were characterized and the interfacial tension shown to obey a power law with respect to its dependence on the length of the tie line describing the system composition on a phase diagram. The electrostatic potential differences measured via salt bridges were shown to obey thermodynamic predictions. The electrophoretic mobilities measured were utilized to provide a partial test of Levine's incomplete theory of phase drop electrophoresis. The data were consistent with Levine's expression over a limited range of the variables tested.

Brooks, D. E.↗

NASA NTRS1991

Effects of distributed database modeling on evaluation of transaction rollbacks

Data distribution, degree of data replication, and transaction access patterns are key factors in determining the performance of distributed database systems. In order to simplify the evaluation of performance measures, database designers and researchers tend to make simplistic assumptions about the system. The effect is studied of modeling assumptions on the evaluation of one such measure, the number of transaction rollbacks, in a partitioned distributed database system. Six probabilistic models and expressions are developed for the numbers of rollbacks under each of these models. Essentially, the models differ in terms of the available system information. The analytical results so obtained are compared to results from simulation. From here, it is concluded that most of the probabilistic models yield overly conservative estimates of the number of rollbacks. The effect of transaction commutativity on system throughout is also grossly undermined when such models are employed.

Mukkamala, Ravi↗

NASA NTRS1991

Effects of distributed database modeling on evaluation of transaction rollbacks

Data distribution, degree of data replication, and transaction access patterns are key factors in determining the performance of distributed database systems. In order to simplify the evaluation of performance measures, database designers and researchers tend to make simplistic assumptions about the system. Here, researchers investigate the effect of modeling assumptions on the evaluation of one such measure, the number of transaction rollbacks in a partitioned distributed database system. The researchers developed six probabilistic models and expressions for the number of rollbacks under each of these models. Essentially, the models differ in terms of the available system information. The analytical results obtained are compared to results from simulation. It was concluded that most of the probabilistic models yield overly conservative estimates of the number of rollbacks. The effect of transaction commutativity on system throughput is also grossly undermined when such models are employed.

Mukkamala, Ravi↗