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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 127 records · Page 7

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NASA NTRS1990

Constraint-based evaluation of sequential procedures

Constraining the operation of an agent requires knowledge of the restrictions to physical and temporal capabilities of that agent, as well as an inherent understanding of the desires being processed by that agent. Usually a set of constraints are available that must be adhered to in order to foster safe operations. In the worst case, violation of a constraint may be cause to terminate operation. If the agent is carrying out a plan, then a method for predicting the agent's desires, and therefore possible constraint violations, is required. The conceptualization of constraint-based reasoning used herein assumes that a system knows how to select a constraint for application as well as how to apply that constraint once it is selected. The application of constraint-based reasoning for evaluating certain kinds of plans known as sequential procedures is discussed. By decomposing these plans, it is possible to apply context dependent constraints in production system fashion without incorporating knowledge of the original planning process.

Barry, Matthew R.↗

DOE OSTI2015

Two-photon double ionization of atomic beryllium with ultrashort laser pulses

Here, we investigate the two-photon double ionization of beryllium atom induced by ultrashort pulses. We use a time-dependent formalism to evaluate the ionization amplitudes and generalized cross sections for the ejection of the 2s 2 valence shell electrons in the presence of a fully occupied 1s 2 frozen core shell. The relative contributions of the two-photon direct and sequential process are systematically explored by varying both pulse duration and central frequency. The energy and angular differential ionization yields reveal the signatures of both mechanisms, as well as the role of electron correlation in both the single and double ionization continua. In contrast with previous results on the helium atom, the presence of an electronic core strongly affects the final state leading to back-to-back electron emission even in the a priori less correlated two-photon sequential mechanism. In particular, a dominant pathway via excitation ionization through the Be + (2p) determines the profiles and pulse-duration dependencies of the energy and angle differential yields.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2016

Using Tabulated Experimental Data to Drive an Orthotropic Elasto-Plastic Three-Dimensional Model for Impact Analysis

An orthotropic elasto-plastic-damage three-dimensional model with tabulated input has been developed to analyze the impact response of composite materials. The theory has been implemented as MAT 213 into a tailored version of LS-DYNA being developed under a joint effort of the FAA and NASA and has the following features: (a) the theory addresses any composite architecture that can be experimentally characterized as an orthotropic material and includes rate and temperature sensitivities, (b) the formulation is applicable for solid as well as shell element implementations and utilizes input data in a tabulated form directly from processed experimental data, (c) deformation and damage mechanics are both accounted for within the material model, (d) failure criteria are established that are functions of strain and damage parameters, and mesh size dependence is included, and (e) the theory can be efficiently implemented into a commercial code for both sequential and parallel executions. The salient features of the theory as implemented in LS-DYNA are illustrated using a widely used composite - the T800S/3900-2B[P2352W-19] BMS8-276 Rev-H-Unitape fiber/resin unidirectional composite. First, the experimental tests to characterize the deformation, damage and failure parameters in the material behavior are discussed. Second, the MAT213 input model and implementation details are presented with particular attention given to procedures that have been incorporated to ensure that the yield surfaces in the rate and temperature dependent plasticity model are convex. Finally, the paper concludes with a validation test designed to test the stability, accuracy and efficiency of the implemented model.

Polymer Matrix Composites↗

DOE OSTI2017

Quadratic time dependent Hamiltonians and separation of variables

Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green’s function is obtained and a comparison with the classical Hamilton–Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei–Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü–Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems. - Highlights: • Exact unitary transformation reducing time dependent quadratic quantum Hamiltonian to zero. • New separation of variables method and simultaneous uncoupling of modes. • Explicit examples of transformations for one to four dimensional problems. • New general evolution equation for quadratic form in the action, respectively Green’s function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Quantifying and Reducing Uncertainty in Correlated Multi-Area Short-Term Load Forecasting

In this study, we represent and reduce the uncertainties in short-term electric load forecasting by integrating time series analysis tools including ARIMA modeling, sequential Gaussian simulation, and principal component analysis. The approaches are mainly focusing on maintaining the inter-dependency between multiple geographically related areas. These approaches are applied onto cross-correlated load time series as well as their forecast errors. Multiple short-term prediction realizations are then generated from the reduced uncertainty ranges, which are useful for power system risk analyses.

load forecast↗

DOE OSTI2017

Biochemical Characterization and Structural Basis of Reactivity and Regioselectivity Differences between Burkholderia thailandensis and Burkholderia glumae 1,6-Didesmethyltoxoflavin N -Methyltransferase

Burkholderia glumae converts the guanine base of guanosine triphosphate into an azapteridine and methylates both the pyrimidine and triazine rings to make toxoflavin. Strains of Burkholderia thailandensis and Burkholderia pseudomallei have a gene cluster encoding seven putative biosynthetic enzymes that resembles the toxoflavin gene cluster. Four of the enzymes are similar in sequence to BgToxBCDE, which have been proposed to make 1,6-didesmethyltoxoflavin (1,6-DDMT). One of the remaining enzymes, BthII1283 in B. thailandensis E264, is a predicted S-adenosylmethionine (SAM)-dependent N-methyltransferase that shows a low level of sequence identity to BgToxA, which sequentially methylates N6 and N1 of 1,6-DDMT to form toxoflavin. Here we show that, unlike BgToxA, BthII1283 catalyzes a single methyl transfer to N1 of 1,6-DDMT in vitro. In addition, we investigated the differences in reactivity and regioselectivity by determining crystal structures of BthII1283 with bound S-adenosylhomocysteine (SAH) or 1,6-DDMT and SAH. BthII1283 contains a class I methyltransferase fold and three unique extensions used for 1,6-DDMT recognition. The active site structure suggests that 1,6-DDMT is bound in a reduced form. The plane of the azapteridine ring system is orthogonal to its orientation in BgToxA. In BthII1283, the modeled SAM methyl group is directed toward the p orbital of N1, whereas in BgToxA, it is first directed toward an sp 2 orbital of N6 and then toward an sp 2 orbital of N1 after planar rotation of the azapteridine ring system. As a result, in BthII1283, N1 is hydrogen bonded to a histidine residue whereas BgToxA does not supply an obvious basic residue for either N6 or N1 methylation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Polystyrene Hydrogenolysis to High-Quality Lubricants Using Ni/SiO 2

Pyrolytic and light-activated oxidation processes are leading technologies for utilizing polystyrene (PS) wastes. These approaches exhibit poor selectivities, use complex reactors, and require solvents. Hydrogenolysis is effective for deconstructing polyolefins, but its application to PS feedstocks has been limited. Herein, we demonstrate Ni/SiO 2 catalysts to facilitate PS (M w ≈ 97 kDa) hydrogenolysis to produce lubricant base oils possessing group IV properties, achieving maximum yields of 70% within 6 h at 300 °C and 70 bar of H 2 . Gas, liquid, and oil product yields are stable across reaction conditions, whereas hydrogenation of the PS aromaticity and reduction of the molecular weight benefit from higher temperatures and H 2 pressures. Time-dependent experiments underscore the importance of elevated H 2 pressure, revealing that PS hydrogenolysis occurs sequentially, with aromatic ring hydrogenation preceding degradation of the C–C backbone. Kinetic measurements with 1,2-diphenylethane as a probe molecule demonstrate that ring hydrogenation pis 3 orders of magnitude faster than internal C–C bond cleavage over Ni/SiO 2 . Ni/SiO 2 proves to be effective in the hydrogenolysis of heavier PS polymers and rigid commercial PS products. Conversely, flexibility and foam PS feeds result in Ni/SiO 2 deactivation, attributed to performance additives. Unlike polyolefins, the process produces very little methane and other light hydrocarbons. Furthermore, these findings expand the applicability of hydrogenolysis to PS feedstocks, offering a versatile solution and broadening the range of high-value products from PS to include lubricant base oils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Oncogenic transformation through the cell cycle and the LET dependent inverse dose rate effect

Synchronised populations of mouse C3H/10T-1/2 cells were obtained by a stringent mitotic dislodgment procedure. Mitotic cells rapidly attach and progress sequentially through the cell cycle. Irradiation (3 Gy of X rays) was carried out at intervals from 0 to 18 h after initiating cell cycle progression of the mitotic cells. Oncogenic transformation was enhanced 10-fold over cells irradiated soon after replating (G1 and S phases) for cells in a near 2 h period corresponding to cells in G2 phase but not in mitosis. The cell surviving fraction had a 2-1/2-fold variation with resistant peaks corresponding to the late G1 and late S phases. These findings provide experimental support for the hypothesis initiated by Rossi and Kellerer and developed by Brenner and Hall to explain the LET dependent inverse dose rate effect for oncogenic transformation.

NASA Discipline Radiation Health↗

DOE OSTI2025

Sequential Dosing Strategies for Controlling Selectivity and Plasma-Phase Contributions in Plasma Catalysis

Plasma-assisted catalysis has advanced in recent years, particularly for transforming stable reactants at atmospheric pressure and ambient temperature. However, achieving a deeper understanding of the many plasma and catalytic contributions remains a significant goal, as improving product yield and selectivity in plasma catalysis depends on proper catalyst selection, which is often challenging due to the complex interplay between plasma-phase and plasma-surface reactions. A sequential methodology has emerged as a means to decouple the catalyst activity from plasma-phase reactions. In this approach, nonthermal plasma is used in one step to activate and/or convert a gas phase or surface bound reactant, while in a second step, the catalyst directs product formation under steady-state or temperature-programmed conditions. This review examines studies using this technique for reactions involving N 2 , CO 2 , and SO 2 , offering insights into reaction mechanisms and catalyst behavior/selection for these transformations. These systematic studies provide a framework that can be applied to other plasma-assisted reactions. We also highlight remaining questions, propose directions for future studies, and discuss the potential of applying this methodology to other reaction systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

The effects of damage and self-healing on impedance spectroscopy of strain-hardening cementitious materials

This work elucidated the effects of damage and self-healing on the frequency-dependent electrical response of strain-hardening cementitious materials. Electrical impedance spectroscopy was conducted before material cracking, during single crack opening, sequential formation of multiple microcracks, and subsequent self-healing of the microcracks. The results revealed that the material complex impedance was strongly influenced by crack opening and crack number; both changed during mechanical straining as well as the self-healing process. A new equivalent circuit model was formulated for predicting the frequency-dependent electrical response of the material during damage evolution and self-healing process. Analyzing the changes of model parameters revealed the mechanisms that contribute to the frequency-dependent electromechanical response of the material. This study generated new experimental data and analytical model coupling the electrical response with damage level in cementitious materials. The new understandings are critical for the next step of realizing damage sensing in strain-hardening cementitious materials through frequency-dependent AC measurements.

36 MATERIALS SCIENCE↗

NASA NTRS1998

Sequence dependent N-terminal rearrangement and degradation of peptide nucleic acid (PNA) in aqueous solution

The stability of the PNA (peptide nucleic acid) thymine monomer inverted question markN-[2-(thymin-1-ylacetyl)]-N-(2-aminoaminoethyl)glycine inverted question mark and those of various PNA oligomers (5-8-mers) have been measured at room temperature (20 degrees C) as a function of pH. The thymine monomer undergoes N-acyl transfer rearrangement with a half-life of 34 days at pH 11 as analyzed by 1H NMR; and two reactions, the N-acyl transfer and a sequential degradation, are found by HPLC analysis to occur at measurable rates for the oligomers at pH 9 or above. Dependent on the amino-terminal sequence, half-lives of 350 h to 163 days were found at pH 9. At pH 12 the half-lives ranged from 1.5 h to 21 days. The results are discussed in terms of PNA as a gene therapeutic drug as well as a possible prebiotic genetic material.

Non-NASA Center↗

DOE OSTI2025

Neural chaos: A spectral stochastic neural operator

Building surrogate models for operators with uncertainty quantification capabilities is essential for many engineering applications where randomness–such as variability in material properties, boundary conditions, and initial conditions–is unavoidable. Polynomial Chaos Expansion (PCE) is widely recognized as a go-to method for constructing stochastic surrogates in both intrusive and non-intrusive ways, and it has recently been used in the context of operator learning. However, its application becomes challenging for complex or high-dimensional processes, as achieving accuracy requires higher-order polynomials, which can increase computational demand and/or the risk of overfitting. Furthermore, PCE requires specialized treatments to manage random variables that are not independent, and these treatments may be problem-dependent or may fail with increasing complexity. Here, in this work, we adopt the same formalism as the spectral expansion used in PCE; however, we replace the classical polynomial basis functions with neural network (NN) basis functions to leverage their expressivity. To achieve this, we propose an algorithm that identifies NN-parameterized basis functions in a purely data-driven manner, without any prior assumptions about the joint distribution of the random variables involved, whether independent or dependent, or about their marginal distributions. The proposed algorithm identifies each NN-parameterized basis function sequentially, ensuring they are orthogonal with respect to the data distribution. The basis functions are constructed directly on the joint stochastic variables without requiring a tensor product structure or assuming independence of the random variables. This approach may offer greater flexibility for complex stochastic models, while simplifying implementation compared to the tensor product structures typically used in PCE to handle random vectors. This is particularly advantageous given the current state of open-source packages, where building and training neural networks can be done with just a few lines of code and extensive community support. We demonstrate the effectiveness of the proposed scheme through several numerical examples of varying complexity and provide comparisons with classical PCE.

Polynomial chaos expansion↗

DOE OSTI2020

Above-threshold multiphoton photoemission from noble metal surfaces

Exciting solids with intense femtosecond laser pulses prompts electrons of the interrogated material to respond in a highly nonlinear manner, as is evident in the emission of high-order harmonic radiation and photoelectrons with kinetic energies well above that of the driving photons. Such high-field interactions can be resolved, for example, in above-threshold multiphoton photoemission (ATP) spectroscopy. In this work, we interrogate the nonlinear photoelectric responses of the pristine copper, silver, and gold noble metal surfaces in (111) and (100) crystal orientations in the perturbative regime. Using multiphoton photoemission spectroscopy (mPP) excited by finely tuned optical fields, we characterize enhancement of the mPP and ATP yields from (111) surfaces in selected k||-momentum ranges when the occupied Shockley surface (SS) states are (near-)resonantly coupled by multiphoton transitions to image potential (IP) intermediate states in the excitation process. The ATP signal from the IP states of (111) surfaces is largely defined by their formation through polarization of SS electrons; this observation is contrasted with ATP experiments from the Ag(100) surface, for which the SS becomes an unoccupied resonance and the IP states can only be excited from bands with significantly more bulk character. In addition, based on the optical power and nonlinear order-dependent mPP spectra, we provide evidence for ATP being a one-step, rather than a sequential process, as previously postulated.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Mbin v1.0

The Mbin software, is a software toolkit that implements the IMG metagenome binning pipeline. The software allows the user to process input metagenome contigs, and produces metagenome assembled genomes (metagenome bins) and valuation metrics per bin including completion and contamination estimates, quality assignment, predicted lineage and eukaryotic potential. It is currently packed as a portable docker container and provides the advantage of running the process of binning and analysis of the bins generated, using a suite of tools run sequentially with controls in place to capture errors and optional arguments to run a modified version depending on individual needs and capabilities.

Varghese, Neha↗

DOE OSTI2024

Non-Intrusive Parallel-in-Time Solvers for Partial Differential Equations (Final Report)

Many time-dependent problems and simulations are often modeled using Partial Differential Equations. Traditional modeling approaches that use sequential time-stepping are reaching a bottleneck in optimizing efficiency. The Center of Applied Science and Computing at Lawrence Livermore National Laboratory extensively works on parallelizing these algorithms to leverage the increasing computational power from the growing number of processors in computer hardware. In particular, they aim to design non-intrusive algorithms that can generalize to a variety of problems and sizes without requiring additional information from or modifications on the original problems. Multigrid Reduction in Time (MGRIT) is a parallel-in-time algorithm that is designed to be non-intrusive. This project focuses on increasing the efficiency of MGRIT by approximating the coarse-grid operator using machine learning approaches as a means to find the most non-intrusive, or general, solution.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1976

Motions of a liquid in a pulsating bulb with application to problems of blood flow

Potential flows may be utilized to represent motions produced in pulsating bulbs. While the initial bulb shape may be arbitrary, sequential shapes are related by affine transformations. Two components appear in the distribution of pressure, one dependent on the instantaneous velocity and the other on the acceleration. For flows with stationary streamlines the inertial impedance is that of a simple mass, and is proportional to the first moment of the actual mass of fluid contained within the bulb. Examples treated are: (1) Expanding and collapsing circular cylinders, and (2) elliptical cylinders in which the perimeter is held constant. The thickness of the pulsatile laminar boundary layer is found to be approximately on millimeter for conditions in the vicinity of the heart. Conditions for separation and turbulence differ from those in steady flow.

Jones, R. T.↗

NASA NTRS1986

Implicit hybrid schemes for the flux-difference split, three-dimensional Navier-Stokes equations

Implicit hybrid algorithms employing symmetric planar Gauss-Seidel (SPGS) relaxation and either block-tridiagonally structured coefficient matrices (AF-SPGS) or block-triangular coefficient matrices (LU-SPGS) are derived to solve the flux-difference-split Navier-Stokes equations for three-dimensional incompressible flow in an upwind scheme. The physical basis of the approach is discussed, and results for problems involving vortex flow around a thin delta wing at Reynolds numbers 900,000 and 10,000 are presented graphically. It is found that AF-SPGS converges faster on vector computers which depend on long vector lengths to achieve optimum performance, whereas LU-SPGS is preferable on sequentially operating machines and vector computers using shorter vector lengths.

Hartwich, P.-M.↗

NASA NTRS2012

Multi-Scale Three-Dimensional Variational Data Assimilation System for Coastal Ocean Prediction

A multi-scale three-dimensional variational data assimilation system (MS-3DVAR) has been formulated and the associated software system has been developed for improving high-resolution coastal ocean prediction. This system helps improve coastal ocean prediction skill, and has been used in support of operational coastal ocean forecasting systems and field experiments. The system has been developed to improve the capability of data assimilation for assimilating, simultaneously and effectively, sparse vertical profiles and high-resolution remote sensing surface measurements into coastal ocean models, as well as constraining model biases. In this system, the cost function is decomposed into two separate units for the large- and small-scale components, respectively. As such, data assimilation is implemented sequentially from large to small scales, the background error covariance is constructed to be scale-dependent, and a scale-dependent dynamic balance is incorporated. This scheme then allows effective constraining large scales and model bias through assimilating sparse vertical profiles, and small scales through assimilating high-resolution surface measurements. This MS-3DVAR enhances the capability of the traditional 3DVAR for assimilating highly heterogeneously distributed observations, such as along-track satellite altimetry data, and particularly maximizing the extraction of information from limited numbers of vertical profile observations.

Li, Zhijin↗