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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Evolutionary optimization of PAW data-sets for accurate high pressure simulations

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations, as implemented in the WIEN2k code, with those of the projector augmented wave (PAW) method, as implemented in Quantum ESPRESSO or Abinit code. In particular, we focus on developing an automated and consistent way of generating transferable PAW data-sets that can closely produce the all electron equation of state defined from zero to arbitrary high pressures. The technique we propose is an evolutionary search procedure that exploits the ATOMPAW code to generate atomic data-sets and the Quantum ESPRESSO software suite for total energy calculations. We demonstrate different aspects of its workability by optimizing PAW basis functions of some elements relatively abundant in planetary interiors. In addition, we introduce a new measure of atomic data-set goodness by considering their performance uniformity over an extended pressure range. - Highlights: • An attempt made to achieve the AE-FLAPW accuracy, at the favorable computational efficiency of the PAW approach for an outspread pressure range. • Provided an automatic and consistent route for developing efficient and transferable PAW data-sets. • Explicated an improved measure for the goodness of data-sets by including uniformity of the data-set performance over an extended pressure range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Omega-Limit Sets and Input-To-State Stability in Power Grids with Switching Equilibria

This paper studies a power transmission system with both conventional generators (CGs) and distributed energy assets (DEAs) providing frequency control. We consider an operating condition with demand aggregating two dynamic components: one that switches between different values on a finite set, and one that varies smoothly over time. Such dynamic operating conditions may result from protection scheme activations, external cyber-attacks, or due to the integration of dynamic loads, such as data centers. Mathematically, the dynamics of the resulting system are captured by a system that switches between a finite number of vector fields - or modes -, with each mode having a distinct equilibrium point induced by the demand aggregation. To analyze the stability properties of the resulting switching system, we leverage tools from hybrid dynamic inclusions and the concept of ..omega.. -limit sets from sets. Specifically, we characterize a compact set that is semi-globally practically asymptotically stable under the assumption that the switching frequency and load variation rate are sufficiently slow. For arbitrarily fast variations of the load, we use a level-set argument with multiple Lyapunov functions to establish input-to-state stability of a larger set and with respect to the rate of change of the loads. The theoretical results are illustrated via numerical simulations on the IEEE 39-bus test system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2013

The renormalization scale-setting problem in QCD

A key problem in making precise perturbative QCD predictions is to set the proper renormalization scale of the running coupling. The conventional scale-setting procedure assigns an arbitrary range and an arbitrary systematic error to fixed-order pQCD predictions. In fact, this ad hoc procedure gives results which depend on the choice of the renormalization scheme, and it is in conflict with the standard scale-setting procedure used in QED. Predictions for physical results should be independent of the choice of the scheme or other theoretical conventions. We review current ideas and points of view on how to deal with the renormalization scale ambiguity and show how to obtain renormalization scheme- and scale-independent estimates. We begin by introducing the renormalization group (RG) equation and an extended version, which expresses the invariance of physical observables under both the renormalization scheme and scale-parameter transformations. The RG equation provides a convenient way for estimating the scheme- and scale-dependence of a physical process. We then discuss self-consistency requirements of the RG equations, such as reflexivity, symmetry, and transitivity, which must be satisfied by a scale-setting method. Four typical scale setting methods suggested in the literature, i.e., the Fastest Apparent Convergence (FAC) criterion, the Principle of Minimum Sensitivity (PMS), the Brodsky–Lepage–Mackenzie method (BLM), and the Principle of Maximum Conformality (PMC), are introduced. Basic properties and their applications are discussed. We pay particular attention to the PMC, which satisfies all of the requirements of RG invariance. Using the PMC, all non-conformal terms associated with the β-function in the perturbative series are summed into the running coupling, and one obtains a unique, scale-fixed, scheme-independent prediction at any finite order. The PMC provides the principle underlying the BLM method, since it gives the general rule for extending BLM up to any perturbative order; in fact, they are equivalent to each other through the PMC–BLM correspondence principle. Thus, all the features previously observed in the BLM literature are also adaptable to the PMC. The PMC scales and the resulting finite-order PMC predictions are to high accuracy independent of the choice of the initial renormalization scale, and thus consistent with RG invariance. The PMC is also consistent with the renormalization scale-setting procedure for QED in the zero-color limit. The use of the PMC thus eliminates a serious systematic scale error in perturbative QCD predictions, greatly improving the precision of empirical tests of the Standard Model and their sensitivity to new physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Autogenerating a Domain-Specific Question-Answering Data Set from a Thermoelectric Materials Database to Enable High-Performing BERT Models

We present a method for autogenerating a large domain-specific question-answering (QA) dataset from a thermoelectric materials database. We show that a small language model, BERT, once fine-tuned on this automatically generated dataset of 99,757 QA pairs about thermoelectric materials, affords better performance in the field of thermoelectric materials compared to a BERT model fine-tuned on the generic English-language QA data set, SQuAD-v2. We further show that mixing the two data sets (ours and SQuAD-v2), which have significantly different syntactic and semantic scopes, allows the BERT model to achieve even better performance. The best-performing BERT model fine-tuned on the mixed data set outperforms the models fine-tuned on the other two data sets by scoring an exact match of 67.93% and an F1 score of 72.29% when evaluated on our test data set. This has important implications as it demonstrates the ability to realize high-performing small language models, with modest computational resources, empowered by domain-specific materials data sets which can be generated according to our method.

biological databases↗
DOE OSTI2019

Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments

A complete set of pseudopotentials and accompanying basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotential protocol of Goedecker, Teter and Hutter (GTH) within the generalized gradient approximation (GGA) and the exchange-correlation functional of Perdew, Burke and Ernzerhof (PBE). The corresponding basis sets have been molecularly optimized (MOLOPT) using a contracted form with a single set of Gaussian exponents for s, p and d states. The f states are uncontracted explicitly with Gaussian exponents. Moreover, the Hubbard U values for each lanthanide element, to be used in DFT+U calculations, are also tabulated, allowing for the proper treatment of the strong on-site Coulomb interactions of localized 4f electrons. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-centered molecules, and solid-state systems, with the most common oxidation states. We anticipate that these pseudopotentials and basis sets will enable larger-scale density functional theory calculations and ab initio molecular dynamics simulations of lanthanide molecules in either gas or condensed phases, as well as of solid state lanthanide-containing materials, allowing to further explore the chemical and physical properties of lanthanide systems.

Lu, Jun-Bo↗
DOE OSTI2019

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

Full-valence relativistic accurate atomic minimal basis set (AAMBS) orbitals are developed for the sixth-row elements from cesium to radon, including the lanthanides. Saturated primitive atomic basis sets are developed and subsequently used to form the AAMBS orbitals. By use of a saturated basis, properties computed based on the AAMBS orbitals are basis set independent. In molecules, the AAMBS orbitals can be used to construct valence virtual orbitals (VVOs) that provide chemically meaningful abinitio lowest unoccupied molecular orbitals (LUMOs) with basis set independent orbital energies. The optimized occupied molecular orbitals complemented with the VVOs form a set of full-valence molecular orbitals. They can be transformed into a set of oriented quasi-atomic orbitals (QUAOs) that provide information on intramolecular bonding via an intrinsic density analysis. The development of the AAMBS for the sixth row is introduced in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Path integral suppression of badly behaved causal sets

Abstract Causal set theory is a discrete model of spacetime that retains a notion of causal structure. We understand how to construct causal sets that approximate a given spacetime, but most causal sets are not at all manifold-like, and must be dynamically excluded if something like our Universe is to emerge from the theory. Here we show that the most common of these ‘bad’ causal sets, the Kleitman–Rothschild orders, are strongly suppressed in the gravitational path integral, and we provide evidence that a large class of other ‘bad’ causal sets are similarly suppressed. It thus becomes plausible that continuum behavior could emerge naturally from causal set quantum theory.

Astronomy & Astrophysics↗
DOE OSTI2023

Optimal adjustment sets for causal query estimation in partially observed biomolecular networks

Abstract Causal query estimation in biomolecular networks commonly selects a ‘valid adjustment set’, i.e. a subset of network variables that eliminates the bias of the estimator. A same query may have multiple valid adjustment sets, each with a different variance. When networks are partially observed, current methods use graph-based criteria to find an adjustment set that minimizes asymptotic variance. Unfortunately, many models that share the same graph topology, and therefore same functional dependencies, may differ in the processes that generate the observational data. In these cases, the topology-based criteria fail to distinguish the variances of the adjustment sets. This deficiency can lead to sub-optimal adjustment sets, and to miss-characterization of the effect of the intervention. We propose an approach for deriving ‘optimal adjustment sets’ that takes into account the nature of the data, bias and finite-sample variance of the estimator, and cost. It empirically learns the data generating processes from historical experimental data, and characterizes the properties of the estimators by simulation. We demonstrate the utility of the proposed approach in four biomolecular Case studies with different topologies and different data generation processes. The implementation and reproducible Case studies are at https://github.com/srtaheri/OptimalAdjustmentSet.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

SU-F-P-18: Development of the Technical Training System for Patient Set-Up Considering Rotational Correction in the Virtual Environment Using Three-Dimensional Computer Graphic Engine

Purpose: Patient set-up skills in radiotherapy treatment room have a great influence on treatment effect for image guided radiotherapy. In this study, we have developed the training system for improving practical set-up skills considering rotational correction in the virtual environment away from the pressure of actual treatment room by using three-dimensional computer graphic (3DCG) engine. Methods: The treatment room for external beam radiotherapy was reproduced in the virtual environment by using 3DCG engine (Unity). The viewpoints to perform patient set-up in the virtual treatment room were arranged in both sides of the virtual operable treatment couch to assume actual performance by two clinical staffs. The position errors to mechanical isocenter considering alignment between skin marker and laser on the virtual patient model were displayed by utilizing numerical values expressed in SI units and the directions of arrow marks. The rotational errors calculated with a point on the virtual body axis as the center of each rotation axis for the virtual environment were corrected by adjusting rotational position of the body phantom wound the belt with gyroscope preparing on table in a real space. These rotational errors were evaluated by describing vector outer product operations and trigonometric functions in the script for patient set-up technique. Results: The viewpoints in the virtual environment allowed individual user to visually recognize the position discrepancy to mechanical isocenter until eliminating the positional errors of several millimeters. The rotational errors between the two points calculated with the center point could be efficiently corrected to display the minimum technique mathematically by utilizing the script. Conclusion: By utilizing the script to correct the rotational errors as well as accurate positional recognition for patient set-up technique, the training system developed for improving patient set-up skills enabled individual user to indicate efficient positional correction methods easily.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

On the Choice of a Distributed Basis Set in Calculations of Transition-Dipole Moments in the One-Determinant Approximation

The so-called “asymptotic projection technique” developed in previous papers of the authors is applied to the calculation of electronic transition-dipole moments (TDMs) in the one-determinant approximation between states of the same spin and spatial symmetry. The basic equations of the method and specific features of their application to a TDM calculation are briefly discussed. The attention focusses on the choice of a finite one-particle basis set. For this purpose, two possible algorithms for constructing distributed basis sets are proposed. In the first of them, the construction is based on minimization of the Hartree–Fock energy (E{sub HF}) with respect to nonlinear basis set parameters. In the second case, the parameters are determined by minimizing the functional E = E{sub HF} + E{sub MP2}, which includes the electron correlation through the second order of Møller–Plesset perturbation theory (Е{sub МР2}). On the whole, the results of calculations in both basis sets are in agreement with high-accuracy calculations performed by configuration interaction methods. The basis set adapted for E = E{sub HF} + E{sub MP2} significantly improves the accuracy as compared to the basis set of the first type.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Comparing Designed Training Sets to Optimize Multivariate Regression Models for Pr, Nd, and Nitric Acid Using Spectrophotometry

Chemometric regression models were developed for the quantification of praseodymium (Pr, 0–1000 µg/mL), neodymium (Nd, 0–1000 µg/mL), and nitric acid (HNO 3 , 0.1–5 M) using spectrophotometry. Designed calibration sets were composed of 20 samples each: 10 model points and 10 lack-of-fit (LOF) points. The D-optimal designs effectively minimized the number of samples required to build models, and each design resulted in similar prediction performance, suggesting that statistical design of experiments can provide a reliable framework for selecting training set samples in three-variable systems. Partial least squares regression (PLSR) models were validated against a one-factor-at-a-time validation set composed of 125 samples (three variables, five levels). The top PLS-1 models resulted in average percent root mean square error of prediction error values of 3.5%, 1.7%, and 1.2% for Pr(III), Nd(III), and HNO 3 , respectively. Power set augmentations of the model and LOF samples were investigated to optimize the number of training set samples. PLSR models built using just required model points (10) had similar predictive capabilities as models including the LOF points (20) but with fewer samples. The number of validation samples was also varied systematically to learn how many samples are needed to validate regression models. This work addresses long-standing questions in the field of chemometrics to help make this approach amenable to the near-real-time quantification of hazardous species in remote settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Retrospective analysis of pulse oximeter alarm settings in an intensive care unit patient population

Background: The cacophony of alerts and alarms in a hospital produced by medical devices results in alarm fatigue. The pulse oximeter is one of the most common sources of alarms. One of the ways to reduce alarm rates is to adjust alarm settings at the bedside. This study is aimed to retrospectively examine individual pulse oximeter alarm settings on alarm rates and inter- and intra- patient variability. Methods: Nine hundred sixty-two previously collected intensive care unit (ICU) patient records were obtained from the Multiparameter Intelligent Monitoring in Intensive Care II Database (Beth Israel Deaconess Medical Center, Boston, MA). Inclusion criteria included patient records that contained SpO 2 trend data sampled at 1 Hz for at least 1 h and a matching clinical record. SpO 2 alarm rates were simulated by applying a range of thresholds (84, 86, 88, and 90 %) and delay times (10 to 60 s) to the SpO 2 data. Patient records with at least 12 h of SpO 2 data were examined for the variability in alarm rate over time. Results: Decreasing SpO 2 thresholds and increasing delay times resulted in decreased alarm rates. A limited number of patient records accounted for most alarms, and this number increased as alarm settings loosened (the top 10 % of patient records were responsible for 57.4 % of all alarms at an SpO 2 threshold of 90 % and 15 s delay and 81.6 % at an SpO 2 threshold of 84 % and 45 s delay). Alarm rates were not consistent over time for individual patients with periods of high and low alarms for all alarm settings. Conclusion: Pulse oximeter SpO 2 alarm rates are variable between patients and over time, and the alarm rate and the extent of inter- and intra-patient variability can be affected by the alarm settings. Personalized alarm settings for a patient’s current status may help to reduce alarm fatigue for nurses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

ARM Trajectories Data Set Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s ARM Trajectories Data Set (ARMTRAJ) Value-Added Product (VAP) provides trajectory data sets initialized at ARM deployment coordinates and configured using ARM data sets. The four trajectory data sets support aerosol, cloud, and planetary boundary-layer research. Trajectory calculations use the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model informed by the European Centre for Medium-Range Weather Forecasts (ECMWF) fifth-generation atmospheric reanalysis (ERA5) data set at its highest spatial resolution (~31 km). HYSPLIT also runs at multiple initial starting locations surrounding ARM deployments (in latitude/longitude and/or vertical coordinates), facilitating an ensemble for each sample in the data sets. The ensemble mean and variability reported in ARMTRAJ improve the fidelity and provide uncertainty estimates of trajectory coordinates, thermodynamic properties, and other output fields.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

ARM Trajectories Data Set Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s ARM Trajectories Data Set (ARMTRAJ) Value-Added Product (VAP) provides trajectory data sets initialized at ARM deployment coordinates and configured using ARM data sets. The six trajectory data sets support aerosol, cloud, planetary boundary layer, and related research (aerosol-cloud interactions, etc.), as well as studies using ARM Aerial Facility (AAF) and tethered balloon system (TBS) measurements. Trajectory calculations use the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model informed by the European Centre for Medium-Range Weather Forecasts (ECMWF) fifth-generation atmospheric reanalysis (ERA5) data set at its highest spatial resolution (~31 km). HYSPLIT also runs at multiple initial starting locations surrounding ARM deployments (in latitude/longitude and/or vertical coordinates), facilitating an ensemble for each sample in the data sets. The ensemble mean and variability reported in ARMTRAJ improve the fidelity and provide uncertainty estimates of trajectory coordinates, thermodynamic properties, and other output fields.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

The CRUTEM4 land-surface air temperature data set: construction, previous versions and dissemination via Google Earth

The CRUTEM4 (Climatic Research Unit Temperature, version 4) land-surface air temperature data set is one of the most widely used records of the climate system. Here we provide an important additional dissemination route for this data set: online access to monthly, seasonal and annual data values and time series graphs via Google Earth. This is achieved via an interface written in Keyhole Markup Language (KML) and also provides access to the underlying weather station data used to construct the CRUTEM4 data set. A mathematical description of the construction of the CRUTEM4 data set (and its predecessor versions) is also provided, together with an archive of some previous versions and a recommendation for identifying the precise version of the data set used in a particular study. The CRUTEM4 data set used here is available from doi:10.5285/EECBA94F-62F9-4B7C-88D3-482F2C93C468.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

Hexagonal multiple phase-and-amplitude-shift-keyed signal sets

Selection of a particular signal set array for a bandwidth-constrained multiple phase-and-amplitude-shift-keyed (MPASK) communication system for a linear additive Gaussian noise channel requires consideration of factors such as average and/or peak power vs symbol error probability, signal amplitude dynamic range, simplicity of generation and detection, and number of bit errors per symbol error (Gray code properties). A simple technique is presented for generating and optimally detecting the honeycomb (hexagonal) signal set, i.e., the signal set that has the tightest sphere-packing properties. The symbol and bit error probability performance of this set is compared to other two-dimensional signal sets that have been investigated in the literature, and is shown to be slightly superior from an average power standpoint. The paper concludes with a comparison of all of these signal sets from the standpoint of the factors listed above.

Simon, M. K.↗