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All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Global Positioning System (GPS) Precipitable Water in Forecasting Lightning at Spaceport Canaveral

This paper evaluates the use of precipitable water (PW) from Global Positioning System (GPS) in lightning prediction. Additional independent verification of an earlier model is performed. This earlier model used binary logistic regression with the following four predictor variables optimally selected from a candidate list of 23 candidate predictors: the current precipitable water value for a given time of the day, the change in GPS-PW over the past 9 hours, the KIndex, and the electric field mill value. This earlier model was not optimized for any specific forecast interval, but showed promise for 6 hour and 1.5 hour forecasts. Two new models were developed and verified. These new models were optimized for two operationally significant forecast intervals. The first model was optimized for the 0.5 hour lightning advisories issued by the 45th Weather Squadron. An additional 1.5 hours was allowed for sensor dwell, communication, calculation, analysis, and advisory decision by the forecaster. Therefore the 0.5 hour advisory model became a 2 hour forecast model for lightning within the 45th Weather Squadron advisory areas. The second model was optimized for major ground processing operations supported by the 45th Weather Squadron, which can require lightning forecasts with a lead-time of up to 7.5 hours. Using the same 1.5 lag as in the other new model, this became a 9 hour forecast model for lightning within 37 km (20 NM)) of the 45th Weather Squadron advisory areas. The two new models were built using binary logistic regression from a list of 26 candidate predictor variables: the current GPS-PW value, the change of GPS-PW over 0.5 hour increments from 0.5 to 12 hours, and the K-index. The new 2 hour model found the following for predictors to be statistically significant, listed in decreasing order of contribution to the forecast: the 0.5 hour change in GPS-PW, the 7.5 hour change in GPS-PW, the current GPS-PW value, and the KIndex. The new 9 hour forecast model found the following five independent variables to be statistically significant, listed in decreasing order of contribution to the forecast: the current GPSPW value, the 8.5 hour change in GPS-PW, the 3.5 hour change in GPS-PW, the 12 hour change in GPS-PW, and the K-Index. In both models, the GPS-PW parameters had better correlation to the lightning forecast than the K-Index, a widely used thunderstorm index. Possible future improvements to this study are discussed.

Kehrer, Kristen C.↗
DOE OSTI2025

Open-air spray deposition of PCBM/BCP electron transport layer for inverted perovskite solar cells

A [6,6]-phenyl C61 butyric acid methyl ester (PCBM) and bathocuproine (BCP) electron transport layer (ETL) is spray deposited in open air directly on top of a perovskite at linear speeds of 9 m/min. The PCBM precursor ink contains a binary mixture of 1:1 chlorobenzene:chloroform, which optimizes spray wettability on the perovskite surface and allows quick solvent evaporation. A near-infrared heating module additionally provides a flash cure (<5 s) for the formation of smooth, large-area PCBM films (∼20 cm 2 ). A BCP solution in isopropanol is subsequently sprayed to form an ultrathin (<5 nm) film and characterized with a suite of high-resolution metrologies. The spray-deposition processing and near-infrared treatment do not damage the underlying perovskite. Inverted architecture devices containing the sprayed ETL achieve a champion efficiency of 20.3% and demonstrate stable performance without additional interlayers or surface treatments. Here, the technoeconomic cost of the open-air spray process is compared against traditional vacuum-based evaporation, resulting in a decrease in manufacturing costs by 26%.

14 SOLAR ENERGY↗
NASA NTRS1991

Algorithmic problems of nontransitive (SSB) utilities

The standard utility theory is based on several natural axioms including transitivity of preference; however, real preference is often not transitive. To describe such preferences, Fishburn (1988) introduced a new formalism (SSB-utilities), in which preference is described by a skew-symmetric function F:M x M - R, where M is the set of all alternatives. He also showed that it is in principle possible to reconstruct this function F by asking the person to compare different alternatives and lotteries. In the present paper we propose a new algorithm for reconstructing F that is asymptotically optimal in the sense that the number of binary (yes-no) questions that one has to ask to determine the values of F with given precision is of minimal possible order.

Kosheleva, O. M.↗
NASA NTRS1991

Searches for millisecond pulsations in low-mass X-ray binaries

High-sensitivity search techniques for millisecond periods are presented and applied to data from the Japanese satellite Ginga and HEAO 1. The search is optimized for pulsed signals whose period, drift rate, and amplitude conform with what is expected for low-class X-ray binary (LMXB) sources. Consideration is given to how the current understanding of LMXBs guides the search strategy and sets these parameter limits. An optimized one-parameter coherence recovery technique (CRT) developed for recovery of phase coherence is presented. This technique provides a large increase in sensitivity over the method of incoherent summation of Fourier power spectra. The range of spin periods expected from LMXB phenomenology is discussed, the necessary constraints on the application of CRT are described in terms of integration time and orbital parameters, and the residual power unrecovered by the quadratic approximation for realistic cases is estimated.

Wood, K. S.↗
NASA NTRS2001

Bell-Curve Based Evolutionary Strategies for Structural Optimization

Evolutionary methods are exceedingly popular with practitioners of many fields; more so than perhaps any optimization tool in existence. Historically Genetic Algorithms (GAs) led the way in practitioner popularity. However, in the last ten years Evolutionary Strategies (ESs) and Evolutionary Programs (EPS) have gained a significant foothold. One partial explanation for this shift is the interest in using GAs to solve continuous optimization problems. The typical GA relies upon a cumbersome binary representation of the design variables. An ES or EP, however, works directly with the real-valued design variables. For detailed references on evolutionary methods in general and ES or EP in specific see Back and Dasgupta and Michalesicz. We call our evolutionary algorithm BCB (bell curve based) since it is based upon two normal distributions.

Kincaid, Rex K.↗
NASA NTRS1987

Optimizing a continuously variable filter in a hybrid optical correlator

In contrast to binary filters, continuously variable optical filters offer an ability to conpensate for certain imperfections in the optics of a hybrid correlator. Arbitrary static phase errors are introduced into a model of a phase-only filtering hybrid correlator, and a method of discovering a correction for them simulated. By a recursive technique a first approximation to the impulse's matched filter is adjusted (allowed to relax) so as to produce successively more localized distribution of the output in the correlation plane. The method is motivated by the development of continuously-variable phase-only spatial light modulators, but it is applicable to amplitude modulators and -with appropriate modification -- to binary modulators as well. The technique is robust against the form of the system's departure from ideal behavior.

Juday, Richard D.↗
DOE OSTI2024

Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery

Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand additivity has been established for transition metal complexes, it is underutilized in asymmetric complexes, such as the square pyramidal coordination geometries highly relevant to catalysis. To develop predictive methods beyond simple additivity, we apply a many-body expansion to octahedral and square pyramidal complexes and introduce a correction based on adjacent ligands (i.e., the cis interaction model). We first test the cis interaction model on adiabatic spin-splitting energies of octahedral Fe(II) complexes, predicting DFT-calculated values of unseen binary complexes to within an average of 1.4 kcal/mol. Uncertainty analysis reveals the optimal basis, comprising the homoleptic and mer symmetric complexes. We next show that the cis model (i.e., the cis interaction model solved for the optimal basis) infers both DFT- and CCSD(T)-calculated model catalytic reaction energies to within 1 kcal/mol on average. The cis model predicts low-symmetry complexes with reaction energies outside the range of binary complex reaction energies. We observe that trans interactions are unnecessary for most monodentate systems but can be important for some combinations of ligands, such as complexes containing a mixture of bidentate and monodentate ligands. Lastly, we demonstrate that the cis model may be combined with Δ-learning to predict CCSD(T) reaction energies from exhaustively calculated DFT reaction energies and the same fraction of CCSD(T) reaction energies needed for the cis model, achieving around 30% of the error from using the CCSD(T) reaction energies in the cis model alone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

A comparative analysis of static and dynamic load balancing strategies

The problem of uniformly distributing the load of a parallel program over a multiprocessor system was considered. A program was analyzed whose structure permits the computation of the optimal static solution. Then four strategies for load balancing were described and their performance compared. The strategies are: (1) the optimal static assignment algorithm which is guaranteed to yield the best static solution, (2) the static binary dissection method which is very fast but suboptimal, (3) the greedy algorithm, a static fully polynomial time approximation scheme, which estimates the optimal solution to arbitrary accuracy, and (4) the predictive dynamic load balancing heuristic which uses information on the precedence relationships within the program and outperforms any of the static methods. It is also shown that the overhead incurred by the dynamic heuristic is reduced considerably if it is started off with a static assignment provided by either of the three strategies.

Iqbal, M. Ashraf↗
DOE OSTI2024

Halogenated Dibenzo[ f , h ]quinoxaline Units Constructed 2D‐Conjugated Guest Acceptors for 19% Efficiency Organic Solar Cells

Abstract Halogenation of Y‐series small‐molecule acceptors (Y‐SMAs) is identified as an effective strategy to optimize photoelectric properties for achieving improved power‐conversion‐efficiencies (PCEs) in binary organic solar cells (OSCs). However, the effect of different halogenation in the 2D‐structured large π‐fused core of guest Y‐SMAs on ternary OSCs has not yet been systematically studied. Herein, four 2D‐conjugated Y‐SMAs (X‐QTP‐4F, including halogen‐free H‐QTP‐4F, chlorinated Cl‐QTP‐4F, brominated Br‐QTP‐4F, and iodinated I‐QTP‐4F) by attaching different halogens into 2D‐conjugation extended dibenzo[ f , h ]quinoxaline core are developed. Among these X‐QTP‐4F, Cl‐QTP‐4F has a higher absorption coefficient, optimized molecular crystallinity and packing, suitable cascade energy levels, and complementary absorption with PM6:L8‐BO host. Moreover, among ternary PM6:L8‐BO:X‐QTP‐4F blends, PM6:L8‐BO:Cl‐QTP‐4F obtains a more uniform and size‐suitable fibrillary network morphology, improved molecular crystallinity and packing, as well as optimized vertical phase distribution, thus boosting charge generation, transport, extraction, and suppressing energy loss of OSCs. Consequently, the PM6:L8‐BO:Cl‐QTP‐4F‐based OSCs achieve a 19.0% efficiency, which is among the state‐of‐the‐art OSCs based on 2D‐conjugated Y‐SMAs and superior to these devices based on PM6:L8‐BO host (17.70%) and with guests of H‐QTP‐4F (18.23%), Br‐QTP‐4F (18.39%), and I‐QTP‐4F (17.62%). The work indicates that halogenation in 2D‐structured dibenzo[ f , h ]quinoxaline core of Y‐SMAs guests is a promising strategy to gain efficient ternary OSCs.

14 SOLAR ENERGY↗
DOE OSTI2024

A Difluoro‐Methoxylated Ending‐Group Asymmetric Small Molecule Acceptor Lead Efficient Binary Organic Photovoltaic Blend

Abstract Developing a new end group for synthesizing asymmetric small molecule acceptors (SMAs) is crucial for achieving high‐performance organic photovoltaics (OPVs). Herein, an asymmetric small molecule acceptor, BTP‐BO‐4FO, featuring a new difluoro‐methoxylated end‐group is reported. Compared to its symmetric counterpart L8‐BO, BTP‐BO‐4FO exhibits an upshifted energy level, larger dipole moment, and more sequential crystallinity. By adopting two representative and widely available solvent additives (1‐chloronaphthalene (CN) and 1,8‐diiodooctane (DIO)), the device based on PM6:BTP‐BO‐4FO (CN) photovoltaic blend demonstrates a power conversion efficiency (PCE) of 18.62% with an excellent open‐circuit voltage (V OC ) of 0.933 V, which surpasses the optimal result of L8‐BO. The PCE of 18.62% realizes the best efficiencies for binary OPVs based on SMAs with asymmetric end groups. A series of investigations reveal that optimized PM6:BTP‐BO‐4FO film demonstrates similar molecular packing motif and fibrillar phase distribution as PM6:L8‐BO (DIO) does, resulting in comparable recombination dynamics, thus, similar fill factor. Besides, it is found PM6:BTP‐BO‐4FO possesses more efficient charge generation, which yields betterV OC –J SC balance. This study provides a new ending group that enables a cutting‐edge efficiency in asymmetric SMA‐based OPVs, enriching the material library and shed light on further design ideas.

Chemistry↗
NASA NTRS1992

Timing analysis of low-energy gamma ray emission from galactic compact objects using the Gamma Ray Observatory

The principal goal of our phase 1 investigation was the development of techniques and data analysis tools for pulsar searches and timing. After the launch of the Compton Observatory, we received from the Burst and Transient Source Experiment (BATSE) team one day of discriminator large area (DISCLA) data for use in the development and testing of data analysis techniques. Using this first day of data for testing and optimizing our timing tools we detected four x-ray binary pulsars, Vela X-1, Cen X-3, 4U 0115+63, and GX 301-2. Subsequently, we received four more days of data, allowing us to test our timing tools with data from a variety of days. In summary, using the tools we developed based on the first day of data that we received, we have detected 8 pulsars in 5 days of data, or roughly one quarter of the approximately 30 known x-ray binary pulsars. In addition to the pulsars listed above, we detected GX 1+4, 4U 1626-67, OAO 1657-415, and Her X-1. Many of the data analysis tools that we developed have been ported to MSFC and are being used for the analysis of BATSE data. This appendix describes some of the timing tools and presents preliminary pulse period and phase profile results.

Prince, Thomas A.↗
NASA NTRS1993

Electronic neural network for solving traveling salesman and similar global optimization problems

This invention is a novel high-speed neural network based processor for solving the 'traveling salesman' and other global optimization problems. It comprises a novel hybrid architecture employing a binary synaptic array whose embodiment incorporates the fixed rules of the problem, such as the number of cities to be visited. The array is prompted by analog voltages representing variables such as distances. The processor incorporates two interconnected feedback networks, each of which solves part of the problem independently and simultaneously, yet which exchange information dynamically.

Thakoor, Anilkumar P.↗
NASA NTRS2013

Decoding Mode-mixing in Black-hole Merger Ringdown

Optimal extraction of information from gravitational-wave observations of binary black-hole coalescences requires detailed knowledge of the waveforms. Current approaches for representing waveform information are based on spin-weighted spherical harmonic decomposition. Higher-order harmonic modes carrying a few percent of the total power output near merger can supply information critical to determining intrinsic and extrinsic parameters of the binary. One obstacle to constructing a full multi-mode template of merger waveforms is the apparently complicated behavior of some of these modes; instead of settling down to a simple quasinormal frequency with decaying amplitude, some |m| = modes show periodic bumps characteristic of mode-mixing. We analyze the strongest of these modes the anomalous (3, 2) harmonic mode measured in a set of binary black-hole merger waveform simulations, and show that to leading order, they are due to a mismatch between the spherical harmonic basis used for extraction in 3D numerical relativity simulations, and the spheroidal harmonics adapted to the perturbation theory of Kerr black holes. Other causes of mode-mixing arising from gauge ambiguities and physical properties of the quasinormal ringdown modes are also considered and found to be small for the waveforms studied here.

Kelly, Bernard J.↗
DOE OSTI2026

Gradient-informed Hamiltonian Monte Carlo for multicomponent CALPHAD model optimization and uncertainty quantification

CALPHAD model parameter optimization is inherently challenging due to non-smooth objective functions, high-dimensional parameter spaces, and the need for uncertainty quantification (UQ). Traditional weighted nonlinear least squares approaches are computationally efficient but local, whereas black-box global optimizers and ensemble Markov Chain Monte Carlo (MCMC) methods provide broader exploration at substantial computational cost. The objective of this work is to combine the global exploration capability of gradient-informed Hamiltonian Monte Carlo – specifically the No-U-Turn Sampler (NUTS) – with local deterministic refinement using BFGS to efficiently optimize multicomponent CALPHAD models with minimal manual intervention. Analytic gradients are computed via the Jansson derivative framework. The methodology is demonstrated on the Cr—Fe binary system and extended to the Cr—Fe—Ni ternary system with 32 degrees of freedom. For Cr—Fe, NUTS achieves comparable or superior optimality relative to ensemble MCMC while requiring over an order-of-magnitude fewer likelihood evaluations. Parameter uncertainties are quantified through NUTS sampling and propagated to thermodynamic observables using local expansion, demonstrating a novel modular approach that combines binary and ternary parameter subsets without requiring global relaxation. These results establish gradient-informed exploration as a scalable strategy for multicomponent CALPHAD optimization and provide a practical route towards efficient higher-order database development with quantified uncertainty.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Multiclass Reduced-Set Support Vector Machines

There are well-established methods for reducing the number of support vectors in a trained binary support vector machine, often with minimal impact on accuracy. We show how reduced-set methods can be applied to multiclass SVMs made up of several binary SVMs, with significantly better results than reducing each binary SVM independently. Our approach is based on Burges' approach that constructs each reduced-set vector as the pre-image of a vector in kernel space, but we extend this by recomputing the SVM weights and bias optimally using the original SVM objective function. This leads to greater accuracy for a binary reduced-set SVM, and also allows vectors to be 'shared' between multiple binary SVMs for greater multiclass accuracy with fewer reduced-set vectors. We also propose computing pre-images using differential evolution, which we have found to be more robust than gradient descent alone. We show experimental results on a variety of problems and find that this new approach is consistently better than previous multiclass reduced-set methods, sometimes with a dramatic difference.

reduced set methods↗
DOE OSTI2024

SCIMON: Scientific Inspiration Machines Optimized for Novelty

We explore and enhance the ability of neu- ral language models to generate novel scien- tific directions grounded in literature. Work on literature-based hypothesis generation has traditionally focused on binary link prediction— severely limiting the expressivity of hypothe- ses. This line of work also does not focus on optimizing novelty. We take a dramatic depar- ture with a novel setting in which models use as input background contexts (e.g., problems, experimental settings, goals), and output natu- ral language ideas grounded in literature. We present SCIMON, a modeling framework that uses retrieval of “inspirations” from past scien- tific papers, and explicitly optimizes for novelty by iteratively comparing to prior papers and up- dating idea suggestions until sufficient novelty is achieved. Comprehensive evaluations reveal that GPT-4 tends to generate ideas with over- all low technical depth and novelty, while our methods partially mitigate this issue. Our work represents a first step toward evaluating and developing language models that generate new ideas derived from the scientific literature.

Ji, Heng↗
NASA NTRS1977

Some rate 1/3 and 1/4 binary convolutional codes with an optimum distance profile

A tabulation of binary systematic convolutional codes with an optimum distance profile for rates 1/3 and 1/4 is given. A number of short rate 1/3 binary nonsystematic convolutional codes are listed. These latter codes are simultaneously optimal for the following distance measures: distance profile, minimum distance, and free distance; they appear attractive for use with Viterbi decoders. Comparisons with previously known codes are made.

Johannesson, R.↗
NASA NTRS1993

Fabricating binary optics: An overview of binary optics process technology

A review of binary optics processing technology is presented. Pattern replication techniques have been optimized to generate high-quality efficient microoptics in visible and infrared materials. High resolution optical photolithography and precision alignment is used to fabricate maximally efficient fused silica diffractive microlenses at lambda = 633 nm. The degradation in optical efficiency of four-phase-level fused silica microlenses resulting from an intentional 0.35 micron translational error has been systematically measured as a function of lens speed (F/2 - F/60). Novel processes necessary for high sag refractive IR microoptics arrays, including deep anisotropic Si-etching, planarization of deep topography and multilayer resist techniques, are described. Initial results are presented for monolithic integration of photonic and microoptic systems.

Stern, Margaret B.↗