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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

How Does Pressure Fluctuate in Equilibrium?

We study fluctuations of pressure in equilibrium for classical particle systems. In equilibrium statistical mechanics, pressure for a microscopic state is defined by the derivative of a thermodynamic function or, more mechanically, through the momentum current. We show that although the two expectation values converge to the same equilibrium value in the thermodynamic limit, the variance of the mechanical pressure is in general greater than that of the pressure defined through the thermodynamic relation. We also present a condition for experimentally detecting the difference between them in an idealized measurement of momentum transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Low-energy plasma in Neptune's magnetosphere

Plasma data from the region of Neptune's magnetosphere between L = 6.5 and L = 13.5 are analyzed. Selecting only spectra where both light and heavy ions are present, density and temperature profiles are derived under the assumption that the ions are H(+) and N(+). These results are used to calculate the total flux shell content (for a shell of unit width in L), N, of each ion in this region. Values of N derived from inbound and outbound data are similar, indicating the plasma distribution functions are isotropic. Average values of NL2 are 3 x 10 to the 32nd for H(+) and 1 x 10 to the 32nd for N(+). Profiles of NL2 for both H(+) and N(+) increase outwards, suggesting that Triton is the probable source of both these plasma components. Evidence is presented for significant inbound-outbound asymmetries in the plasma morphology.

Richardson, John D.↗
DOE OSTI2026

Data for Impact of Vertical and Seasonal Variation in Leaf Traits on Simulating Soybean Canopy Photosynthesis via 1D and 3D Modeling

Accurate modeling of photosynthesis is crucial for predicting crop productivity and quantifying the carbon cycle in agroecosystems. Leaf traits are essential inputs for modeling canopy photosynthesis. Yet, many existing models still use fixed plant functional type (PTF)-based values to parameterize leaf traits under a big-leaf or two-big-leaf assumption, neglecting their vertical profiles and seasonal changes. This simplification may introduce significant uncertainties in estimating gross primary productivity (GPP). In this study, we simulated soybean GPP and tested the effects of vertical and seasonal variation in three key leaf photosynthetic traits: the maximum carboxylation rate at 25 °C (Vcmax25), leaf chlorophyll content (LCC), and leaf mass per area (LMA) in the 1D-SCOPE and 3D-Helios models. Weekly field measurements were conducted during the growing season of 2024 to support the simulation. We designed ten leaf trait parameterization schemes by incorporating different combinations of vertical profiles and seasonal changes, while assuming homogeneous canopy architecture in both models. Our results revealed that Vcmax25 vertical and seasonal variation had the strongest influence on simulated GPP in both 1D and 3D models, while LCC and LMA effects were minimal. Particularly, the scheme with an empirically parameterized Vcmax25 profile achieved comparable performance to the scheme with the measured Vcmax25 profile. Both 1D-SCOPE and 3D-Helios accurately modeled GPP (SCOPE: R2 = 0.87, Bias = 0.55 µmol m⁻² s⁻¹; Helios: R2 = 0.9, Bias = 0.22 µmol m⁻² s⁻¹) under the most complex scheme, and their responses to vertical and seasonal variation in leaf traits were consistent, demonstrating the robustness of our findings. Based on our findings, we propose a scalable framework for parameterizing leaf traits to improve GPP simulations. This study contributes to improving the representation of leaf trait dynamics in canopy-level photosynthesis models, potentially enhancing our ability to predict crop productivity and understand agroecosystem carbon dynamics.

Photosynthesis↗
DOE OSTI2018

Chemical, Molecular, and Microstructural Evolution of Kerogen during Thermal Maturation: Case Study from the Woodford Shale of Oklahoma

Integrated elemental, spectroscopic (infrared spectroscopy and X-ray absorption near-edge structure), and gas intrusion (helium pycnometry and nitrogen adsorption) analyses are used to characterize the bulk chemical, molecular, and physical microstructures of kerogen spanning a thermal maturity transect (vitrinite reflectance, Ro, from 0.5% to 2.6%) across the Woodford Shale of the Anadarko Basin, Oklahoma. The integration takes advantage of novel procedures to prepare kerogen isolates that preserve both the chemical and physical properties of the organic matter in the bulk shale. The Woodford kerogens follow the expected trends in H/C and O/C coordinates during thermal maturation for type II kerogen. Infrared spectra show that loss of hydrogen from kerogen is related to cracking of hydrogen-rich aliphatic (alkyl) carbon structures from aromatic carbons. Within the range of Ro values < 1.5%, peripheral aromatic carbons remain highly substituted with alkyl (methyl and methylene) and probably heteroatom functional groups. At Ro values > 1.5%, these substitutions are substantially removed and replaced by hydrogen. The evolution of carbon structures inferred from the IR spectra is supported by known carbon bond dissociation energies for carbonaceous materials. Total organic sulfur and sulfur-XANES data show that sulfur in Woodford kerogens is dominated by aromatic sulfur (thiophene) and that reactive, aliphatic sulfur (sulfide) is eliminated at low degrees of thermal stress (Ro ≤ 0.9%). At higher thermal stress, sulfur speciation is stable and dominated by thermally stable thiophene. The physical properties of Woodford kerogens evolve during thermal maturation in a manner consistent with their molecular characteristics. Skeletal density of kerogen increases during maturation in a manner that is linearly correlated to its atomic H/C ratio and inferred aromatic carbon content. The specific surface area of kerogen also increases during maturation, reflecting the development of internal pores within the kerogen skeletal framework as aliphatic carbon structures are preferentially cracked and expelled from solid kerogen. The quantitative chemical and structural changes expressed by the Woodford kerogens during thermal maturation, including their hydrogen and carbon content, carbon speciation, and skeletal density, are shown by comparison to not be measurably different for other type II kerogens from numerous oil- and gas-producing shale plays, indicating that thermal stress acts to drive maturation of type II kerogen in a similar way globally.

58 GEOSCIENCES↗
DOE OSTI2023

Thiol–ene Click Chemistry Incorporates Hydroxyl Functionality on Polycyclooctene to Tune Properties

Polyolefins compose the majority of plastic waste, but conventional mechanical recycling degrades their properties, thereby reducing their value. We report the functionalization of a model for dehydrogenated polyethylene, polycyclooctene (PCOE), with thiol–ene click chemistry to install pendant hydroxyl ethyl thioethers. Functionalization of PCOE using mercaptoethanol via thiol–ene click chemistry yielded functionalization between 1.4 and 22.9% based on ethylene monomeric units. Reactions were well-controlled by varying the reagent stoichiometry and reaction time. Crystallinity and melting temperature decreased, and glass transition temperature increased with greater functionalization. Contact angle measurements reveal an increase in surface polarity with functionalization. Here, comparisons with poly(ethylene-co-vinyl alcohol) (EVOH) show comparable surface polarity at similar levels of alcohol functionalization. At 12% functionalization, the ultimate shear stress (USS) of functionalized PCOE in an adhesive configuration is 4.10 ± 0.48 MPa, comparable to EVOH. At >12% functionalization, the failure mode changed from adhesive to mixed adhesive–cohesive, and the USS decreased.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Efficient Evaluation Functions for Multi-Rover Systems

Evolutionary computation can be a powerful tool in cresting a control policy for a single agent receiving local continuous input. This paper extends single-agent evolutionary computation to multi-agent systems, where a collection of agents strives to maximize a global fitness evaluation function that rates the performance of the entire system. This problem is solved in a distributed manner, where each agent evolves its own population of neural networks that are used as the control policies for the agent. Each agent evolves its population using its own agent-specific fitness evaluation function. We propose to create these agent-specific evaluation functions using the theory of collectives to avoid the coordination problem where each agent evolves a population that maximizes its own fitness function, yet the system has a whole achieves low values of the global fitness function. Instead we will ensure that each fitness evaluation function is both "aligned" with the global evaluation function and is "learnable," i.e., the agents can readily see how their behavior affects their evaluation function. We then show how these agent-specific evaluation functions outperform global evaluation methods by up to 600% in a domain where a set of rovers attempt to maximize the amount of information observed while navigating through a simulated environment.

Agogino, Adrian↗
NASA NTRS2016

Operational Implementation of a Pc Uncertainty Construct for Conjunction Assessment Risk Analysis

Earlier this year the NASA Conjunction Assessment and Risk Analysis (CARA) project presented the theoretical and algorithmic aspects of a method to include the uncertainties in the calculation inputs when computing the probability of collision (Pc) between two space objects, principally uncertainties in the covariances and the hard-body radius. The output of this calculation approach is to produce rather than a single Pc value an entire probability density function that will represent the range of possible Pc values given the uncertainties in the inputs and bring CA risk analysis methodologies more in line with modern risk management theory. The present study provides results from the exercise of this method against an extended dataset of satellite conjunctions in order to determine the effect of its use on the evaluation of conjunction assessment (CA) event risk posture. The effects are found to be considerable: a good number of events are downgraded from or upgraded to a serious risk designation on the basis of consideration of the Pc uncertainty. The findings counsel the integration of the developed methods into NASA CA operations.

assessment↗
DOE OSTI2018

Complexity and Structure of Circuits for Parity Functions

The paper is devoted to circuits implementing parity functions. A review of results establishing exact values of the complexity of parity functions is given. The structure of optimal circuits implementing parity functions is described for some bases. For one infinite basis, an upper bound for the complexity of parity functions is given.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Importance of self-interaction-error removal in density functional calculations on water cluster anions

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy. Removing SIE results in substantial improvement in the position of the eigenvalue of the extra electron. The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the VDE, especially for SIC-PBE where the mean absolute error with respect to CCSD(T) is only 17 meV, the best among all approximations compared in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Simulation and Experimental Studies of Illumination Effects on the Current Transport of Nitridated GaAs Schottky Diode

In this paper, we studied the electrical characteristic of Schottky diodes based on gold contact on nitridated GaAs substrates. The used (100) GaAs substrate is n-type with concentration of N{sub d} = 4.9 × 10{sup 15} cm{sup –3}. Nitridation process was performed using a N2 glow discharge source (GDS) creating N atomic species. A ultra-thin film with a thickness of 2.2 nm GaN is performed on GaAs surface. In order to study the electric characteristics under illumination, we use of a He–Ne laser of 1 mW power and 632.8 nm wavelength. The current–voltage (I–V) of the Au/GaN/GaAs structures was investigated at room temperature. The saturation current I{sub S}, the series resistance R{sub S} and the mean ideality factor n are, respectively, equal to 4.46 × 10{sup –07} A, 172 Ohm, 1.4 in the dark and to 5.64 × 10{sup –07} A, 148 Ohm, 1.21 under illumination. To analyze these results, a 1D-simulation code of forward and reverse current–voltage characteristics versus the critical parameters of a nitridated GaAs Schottky diode is implemented. The algorithm is based on the solution of the system composed by Poisson’s and continuities equations. In this calculation, we take into account the existence of the GaN layer and the localization of traps states in the perturbed interface. We have considered the W-shaped and U-shaped distribution of traps states in the band gap. The effects of the doping concentration of GaAs, the traps states density, light intensities and the work function of gold ϕ{sub m} are investigated. By fitting the experimental curve, we can deduce the values of the traps states and the exact value of the work function of gold, and consequently we validate the developed model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

Analysis of temperature-dependent neutron transmission and self-indication measurements on tantalum at 2-keV neutron energy

The method of pseudo-resonance cross sections is used to analyze published temperature-dependent neutron transmission and self-indication measurements on tantalum in the unresolved region. In the energy region analyzed, 1825.0 to 2017.0 eV, a direct application of the pseudo-resonance approach using a customary average strength function will not provide effective cross sections which fit the measured cross section behavior. Rather a local value of the strength function is required, and a set of resonances which model the measured behavior of the effective cross sections is derived. This derived set of resonance parameters adequately represents the observed resonance hehavior in this local energy region. Similar analyses for the measurements in other unresolved energy regions are necessary to obtain local resonance parameters for improved reactor calculations. This study suggests that Doppler coefficients calculated by sampling from grand average statistical distributions over the entire unresolved resonance region can be in error, since significant local variations in the statistical distributions are not taken into consideration.

Semler, T. T.↗
NASA NTRS1994

Advanced timeline systems

The Mission Planning Division of the Mission Operations Laboratory at NASA's Marshall Space Flight Center is responsible for scheduling experiment activities for space missions controlled at MSFC. In order to draw statistically relevant conclusions, all experiments must be scheduled at least once and may have repeated performances during the mission. An experiment consists of a series of steps which, when performed, provide results pertinent to the experiment's functional objective. Since these experiments require a set of resources such as crew and power, the task of creating a timeline of experiment activities for the mission is one of resource constrained scheduling. For each experiment, a computer model with detailed information of the steps involved in running the experiment, including crew requirements, processing times, and resource requirements is created. These models are then loaded into the Experiment Scheduling Program (ESP) which attempts to create a schedule which satisfies all resource constraints. ESP uses a depth-first search technique to place each experiment into a time interval, and a scoring function to evaluate the schedule. The mission planners generate several schedules and choose one with a high value of the scoring function to send through the approval process. The process of approving a mission timeline can take several months. Each timeline must meet the requirements of the scientists, the crew, and various engineering departments as well as enforce all resource restrictions. No single objective is considered in creating a timeline. The experiment scheduling problem is: given a set of experiments, place each experiment along the mission timeline so that all resource requirements and temporal constraints are met and the timeline is acceptable to all who must approve it. Much work has been done on multicriteria decision making (MCDM). When there are two criteria, schedules which perform well with respect to one criterion will often perform poorly with respect to the other. One schedule dominates another if it performs strictly better on one criterion, and no worse on the other. Clearly, dominated schedules are undesireable. A nondominated schedule can be generated by some sort of optimization problem. Generally there are two approaches: the first is a hierarchical approach while the second requires optimizing a weighting or scoring function.

Bulfin, R. L.↗
DOE OSTI2019

Orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix

The direct variational determination of the two-electron reduced-density matrix (2-RDM) corresponding to an atomic or molecular system is usually carried out in a basis of real-valued atom-centered Gaussian basis functions, under the assumption that the 2-RDM is a real-valued quantity. Furthermore, for systems that possess orbital angular momentum symmetry, the description of states with a well-defined, nonzero z projection of the orbital angular momentum requires a computational framework generalized to include either complex basis functions or a complex-valued 2-RDM. We consider a semidefinite program suitable for the direct optimization of a complex-valued 2-RDM and explore the role of orbital angular momentum constraints in systems that possess the relevant symmetries. For atomic systems, constraints on the expectation values of the square and z projection of the orbital angular momentum operator allow one to optimize 2-RDMs for multiple orbital angular momentum states. Similarly, in linear molecules, orbital angular momentum projection constraints enable the description of multiple electronic states and, moreover, the application of such constraints is essential for a qualitatively correct description of the electronic structure. For example, in the case of molecular oxygen, we demonstrate that orbital angular momentum constraints are necessary to recover the correct energy ordering of the lowest-energy singlet and triplet states near the equilibrium geometry. However, care must still be taken in the description of the dissociation limit, because the 2-RDM-based approach is not size consistent, and the size-consistency error varies dramatically, depending on the z projections of the spin and orbital angular momenta.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Systems of Functions Orthogonal Over the Domain and Their Application in Boundary-Value Problems of Mathematical Physics

We formulate a boundary-value problem for eigenvalues and eigenfunctions of the Helmholtz equation in a complex domain with the use of mutually conjugated complex variables. The obtained systems of functions are orthogonal in this domain and constructed by using the Bessel functions and powers of the conformal mappings of the analyzed domains onto a circle. The solutions of boundary-value problems for the principal equations of mathematical physics (hyperbolic, parabolic and elliptic types) are obtained in the form of the sums of series in the systems of functions orthogonal over the domain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Membership generation using multilayer neural network

There has been intensive research in neural network applications to pattern recognition problems. Particularly, the back-propagation network has attracted many researchers because of its outstanding performance in pattern recognition applications. In this section, we describe a new method to generate membership functions from training data using a multilayer neural network. The basic idea behind the approach is as follows. The output values of a sigmoid activation function of a neuron bear remarkable resemblance to membership values. Therefore, we can regard the sigmoid activation values as the membership values in fuzzy set theory. Thus, in order to generate class membership values, we first train a suitable multilayer network using a training algorithm such as the back-propagation algorithm. After the training procedure converges, the resulting network can be treated as a membership generation network, where the inputs are feature values and the outputs are membership values in the different classes. This method allows fairly complex membership functions to be generated because the network is highly nonlinear in general. Also, it is to be noted that the membership functions are generated from a classification point of view. For pattern recognition applications, this is highly desirable, although the membership values may not be indicative of the degree of typicality of a feature value in a particular class.

Kim, Jaeseok↗
DOE OSTI2021

Beyond leaf habit: generalities in plant function across 97 tropical dry forest tree species

Leaf habit has been hypothesized to define a linkage between the slow-fast plant economic spectrum and the drought resistance-avoidance trade-off in tropical forests (‘slow-safe vs fast-risky’). However, variation in hydraulic traits as a function of leaf habit has rarely been explored for a large number of species. We sampled leaf and branch functional traits of 97 tropical dry forest tree species from four sites to investigate whether patterns of trait variation varied consistently in relation to leaf habit along the ‘slow-safe vs fast-risky’ trade-off. Leaf habit explained from 0% to 43.69% of individual trait variation. We found that evergreen and semi-deciduous species differed in their location along the multivariate trait ordination when compared to deciduous species. While deciduous species showed consistent trait values, evergreen species trait values varied as a function of the site. Last, trait values varied in relation to the proportion of deciduous species in the plant community. Here We found that leaf habit describes the strategies that define drought avoidance and plant economics in tropical trees. However, leaf habit alone does not explain patterns of trait variation, which suggests quantifying site-specific or species-specific uncertainty in trait variation as the way forward.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

Method and apparatus for transfer function simulator for testing complex systems

A method and apparatus for testing the operation of a complex stabilization circuit in a closed loop system is presented. The method is comprised of a programmed analog or digital computing system for implementing the transfer function of a load thereby providing a predictable load. The digital computing system employs a table stored in a microprocessor in which precomputed values of the load transfer function are stored for values of input signal from the stabilization circuit over the range of interest. This technique may be used not only for isolating faults in the stabilization circuit, but also for analyzing a fault in a faulty load by so varying parameters of the computing system as to simulate operation of the actual load with the fault.

Kavaya, M. J.↗