SEARCH · Engineering Papers

Results for “Yield function”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 919 records · Page 51

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Disentangling interlayer confinement and pore surface adsorption in functionalized smectites for tunable ethylene gas capture

Smectite-based adsorbents are increasingly being studied as sustainable packaging materials for scavenging ethylene, a plant hormone that accelerates fruit ripening. However, the mechanisms governing their uptake and retention remain poorly understood. Here, to tackle this question we systematically investigate ethylene gas-solid interactions in pristine, acid-activated, and choline-functionalized montmorillonites using a complementary combination of structural, gravimetric, and spectroscopic techniques, including inelastic neutron scattering. We experimentally distinguish ethylene populations associated with interlayer confinement, mesopore, and external surface adsorption. We show that chemical functionalization distinctly controls adsorption pathways: acid activation enhances total uptake by generating mesoporous adsorption sites and promoting partial interlayer intercalation, yielding capacities comparable to those of leading smectite-based adsorbents, while choline functionalization promotes preferential confinement and stabilization of guest molecules within the interlayer galleries. Advanced spectroscopic analysis provides molecular-level insight into confinement environments and interaction strengths. We also establish clear structure-property relationships by correlating uptake values derived from independent techniques, linking chemical modification, accessible adsorption domains, and retention behavior. These findings provide general design principles for tuning gas-solid interactions in functionalized layered silicates and highlight their potential as adaptable platforms for sustainable ethylene gas capture and selective adsorption technologies.

Ethylene adsorption mechanism↗

DOE OSTI2018

Activity-based protein profiling – enabling multimodal functional studies of microbial communities

Microorganisms living in community are critical to life on Earth, playing numerous and profound roles in the environment and human and animal health. Though their essentiality to life is clear, the mechanistic underpinnings of community structure, in-teractions, and functions is largely unexplored and in need of function-dependent technologies to unravel the mysteries. Activity-based protein profiling holds much promise for mechanistic microbial community investigations and will also yield an ave-nue to determine how external exposures result in functional alterations to microbi-omes. Herein, we illuminate the current state and prospective contributions of ABPP as it relates to microbial communities. We provide details on the design, develop-ment, and validation of probes, challenges associated with probing in complex micro-bial communities, provide some specific examples of the biological applications of ABPP in microbes and microbial communities, and highlight potential areas for devel-opment. The future of ABPP holds real promise for understanding and considerable impact in microbiome studies associated with personalized medicine, precision agricul-ture, veterinary health, environmental studies, and beyond.

Whidbey, Christopher-Mychael↗

NASA NTRS1978

Stochastic inverse problem in the radiation of noise

The reported investigation is concerned with a stochastic inverse radiation problem in a uniform medium. The problem is illustrated with the aid of a simple model consisting of an array of point sources. The entropy functional is chosen to be the structural functional in determining the source distribution. A general theory for the stochastic inverse problem is introduced. It is shown that the general procedure yields the methods of the Lagrangian multiplier, when the structural and residual functionals are specialized. Tihonov's regularization and a method related to generalized or pseudoinverses are also obtained. Examples considered for purposes of illustration are related to a continuous source with the least noise intensity, a continuous source with a potential, and an axisymmetric line source.

Chow, P. L.↗

NASA NTRS1990

Characterization of unnotched SCS-6/Ti-15-3 metal matrix composites at 650 C

Ti-15-3 reinforced with SCS-6 silicon carbide fibers, in five different layups, was tested at 650 C to determine monotonic and fatigue strengths, basic mechanical properties, and damage initiation and progression. The elevated temperature results were compared to those obtained at room temperature. Analytical predictions were made of the monotonic stress-strain response as well as cyclic stress-strain hysteresis. The fiber reinforcement was found to significantly increase the static and fatigue strengths of the laminates over that of the matrix material at elevated temperature while the increase was insignificant at room temperature. Initial damage, in either the fibers or the matrix, was partitioned as a function of the life and applied strain range in the constituents. High strains and short lives resulted in multiple fiber failure with no signs of matrix fatigue cracking. Low strains and long lives resulted in extensive matrix cracking and no fiber breaks away from the fracture surface. At 650 C the matrix was too weak to cause fiber-matrix interface failure prior to matrix yielding. Laminate fatigue lives were hypothesized to be a function of the 0 deg fiber stress. More scatter was found in the 0 deg fiber stress vs. high temperature fatigue life data than for the room temperature data. An initial unloading modulus that was greater than the initial loading modulus was observed in the elevated temperature fatigue tests.

Pollock, W. D.↗

NASA NTRS1992

Characterization of unnotched SCS-6/Ti-15-3 metal matrix composites at 650 C

Pollock, William D.↗

DOE OSTI2019

Multiplicity dependence of light-flavor hadron production in p p collisions at s = 7 TeV

Comprehensive results on the production of unidentified charged particles, $π^±, K^±, K^0_S, K^*(892)^0, p,$ $\bar{p}$, $\phi$ (1020), Λ, $\bar{Λ}$, $\Xi^-$, $\bar{\Xi}^+$, $Ω^-$, and $\bar{Ω}^+$ hadrons in proton-proton ($pp$) collisions at $\sqrt{s}$ = 7 TeV at midrapidity ($|y|$ < 0.5) as a function of charged-particle multiplicity density are presented. In order to avoid autocorrelation biases, the actual transverse momentum ($p$ T ) spectra of the particles under study and the event activity are measured in different rapidity windows. In the highest multiplicity class, the charged-particle density reaches about 3.5 times the value measured in inelastic collisions. While the yield of protons normalized to pions remains approximately constant as a function of multiplicity, the corresponding ratios of strange hadrons to pions show a significant enhancement that increases with increasing strangeness content. Furthermore, all identified particle-to-pion ratios are shown to depend solely on charged-particle multiplicity density, regardless of system type and collision energy. The evolution of the spectral shapes with multiplicity and hadron mass shows patterns that are similar to those observed in $p$-Pb and Pb-Pb collisions at Large Hadron Collider energies. The obtained $p$ T distributions and yields are compared to expectations from QCD-based $pp$ event generators as well as to predictions from thermal and hydrodynamic models. These comparisons indicate that traces of a collective, equilibrated system are already present in high-multiplicity $pp$ collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Heat stress on agricultural workers exacerbates crop impacts of climate change

Abstract The direct impacts of climate change on crop yields and human health are individually well-studied, but the interaction between the two have received little attention. Here we analyze the consequences of global warming for agricultural workers and the crops they cultivate using a global economic model (GTAP) with explicit treatment of the physiological impacts of heat stress on humans’ ability to work. Based on two metrics of heat stress and two labor functions, combined with a meta-analysis of crop yields, we provide an analysis of climate, impacts both on agricultural labor force, as well as on staple crop yields, thereby accounting for the interacting effect of climate change on both land and labor. Here we analyze the two sets of impacts on staple crops, while also expanding the labor impacts to highlight the potential importance on non-staple crops. We find, worldwide, labor and yield impacts within staple grains are equally important at +3 ∘ C warming, relative to the 1986–2005 baseline. Furthermore, the widely overlooked labor impacts are dominant in two of the most vulnerable regions: sub-Saharan Africa and Southeast Asia. In those regions, heat stress with 3 ∘ C global warming could reduce labor capacity in agriculture by 30%–50%, increasing food prices and requiring much higher levels of employment in the farm sector. The global welfare loss at this level of warming could reach $136 billion, with crop prices rising by 5%, relative to baseline.

de Lima, Cicero Z. (ORCID:0000000297005435)↗

DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗

NASA NTRS1981

Effect of polynucleotides on the dimerization of glycine

Results from experiments to determine the effect of polynucleotides on abiological formation of peptide bonds are reported. The reaction between glycine molecules in an aqueous phase in the presence of a condensing agent was chosen as a model, with polyphosphates being selected as the condensing agent for biologically relevant peptide formation. Four types of polynucleotides were used: polygluanic acid (G), polyuridic acid (U), polyadenylic acid (A), and polycytidylic acid (C); the effects of small anions, acetate, chloride, and phosphate, were also studied. Procedures are given, including concentrations, pH, and incubation time, and the type of amino acid analyzer. The diglycine yields were, in order of most to least: G, C, A, U, and are diagrammed as a function of time; rate of formation followed the same order of magnitude as the final yields. Anion presence displayed no discernible effect. The results are taken to indicate that polynucleotides do have an effect on the formation of peptide bonds, an effect significant in the understanding of chemical evolution.

Mizutani, H.↗

DOE OSTI2021

Using distributions to understand neutron and x-ray production in ICF ignition capsules and other high energy density plasmas

Here this paper describes how x-ray and neutron distribution functions can be useful tools to visualize the conditions measured in many types of plasma physics experiments. In particular, we model a standard inertial confinement fusion ignition capsule that consists of a Si doped plastic ablator surrounding a layer of deuterium–tritium (DT) ice as the yield varies from 18 kJ to 16.7 MJ and use the distribution functions to show that neutrons and high energy x rays (15 keV) are produced under similar conditions when the yield is low. However, as the capsule starts to support a propagating burn due to alpha heating, the x rays and neutrons are produced under somewhat different conditions in different parts of the plasma. In particular, the x-ray production takes place mainly in the hot plastic ablator for the full yield ignition capsule under quite different plasma conditions from the DT region producing the 14 MeV neutrons, which results in x-ray images with larger radii than the corresponding neutron images. These same distribution functions can be applied to many other plasma physics experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Pd-Metalated Conjugated Nanoporous Polycarbazoles for Additive-Free Cyanation of Aryl Halides: Boosting Catalytic Efficiency through Spatial Modulation

Transition-metal-catalyzed cyanation of aryl halides is a common route to benzonitriles, which are integral to many industrial procedures. However, traditional homogeneous catalysts for such processes are expensive and suffer poor recyclability, so a heterogeneous analogue is highly desired. A novel spatial modulation approach has been developed in this paper to fabricate a heterogeneous Pd-metalated nanoporous polymer, which catalyzes the cyanation of aryl halides without need for ligands. Finally, the catalyst displays high activity in the synthesis of benzonitriles, including high product yields, excellent stability and recycling, and broad functional-group tolerance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Targeted mutagenesis with sequence–specific nucleases for accelerated improvement of polyploid crops: Progress, challenges, and prospects

Many of the world's most important crops are polyploid. The presence of more than two sets of chromosomes within their nuclei and frequently aberrant reproductive biology in polyploids present obstacles to conventional breeding. The presence of a larger number of homoeologous copies of each gene makes random mutation breeding a daunting task for polyploids. Genome editing has revolutionized improvement of polyploid crops as multiple gene copies and/or alleles can be edited simultaneously while preserving the key attributes of elite cultivars. Most genome–editing platforms employ sequence–specific nucleases (SSNs) to generate DNA double–stranded breaks at their target gene. Such DNA breaks are typically repaired via the error–prone nonhomologous end–joining process, which often leads to frame shift mutations, causing loss of gene function. Genome editing has enhanced the disease resistance, yield components, and end–use quality of polyploid crops. However, identification of candidate targets, genotyping, and requirement of high mutagenesis efficiency remain bottlenecks for targeted mutagenesis in polyploids. In this review, we will survey the tremendous progress of SSN–mediated targeted mutagenesis in polyploid crop improvement, discuss its challenges, and identify optimizations needed to sustain further progress.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Experimental test of entangled histories

Entangled histories arise when a system partially decoheres in such a way that its past cannot be described by a sequence of states, but rather a superposition of sequences of states. Such entangled histories have not been previously observed. We propose and demonstrate the first experimental scheme to create entangled history states of the Greenberger–Horne–Zeilinger (GHZ) type. In our experiment, the polarization states of a single photon at three different times are prepared as a GHZ entangled history state. We define a GHZ functional which attains a maximum value 1 on the ideal GHZ entangled history state and is bounded above by 1∕16 for any three-time history state lacking tripartite entanglement. We have measured the GHZ functional on a state we have prepared experimentally, yielding a value of 0.656±0.005, clearly demonstrating the contribution of entangled histories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Stopping Force Analysis of 235 U Elemental Fission Product Yields for $E_n$ = 0.11–92.4 MeV

We report most evaluated elemental fission product yield distributions are not experimentally measured. Instead, the majority of evaluated distributions are based on analytic expressions of the Zp-model for relevant cumulative yields. Here we report independent elemental fission product yield distributions of a 235 U target for incident neutron energies ranging from 0.11 MeV through 92.4 MeV. Atomic numbers are calculated by an approach that combines a 2E analysis with a stopping force analysis method, developed within this paper. These analyses are applied to more than 6.1 × 10 6 fission fragment ionization tracks captured within the NIFFTE (Neutron Induced Fission Fragment Tracking Experiment) collaboration fission time projection chamber (fissionTPC). A 3-Z resolution was obtained with the fissionTPC spatial and energy resolutions. Tabulated results are presented for the atomic yield and experimentally derived Zp values as a function of pre-neutron-emission fragment masses for the complete range of incident neutron energies. The stopping-force-derived Zp values tend to support the unchanged charge distribution theory within uncertainty.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Thermalization of nuclear matter in heavy-ion collisions at Fermi energies

We analyze the time evolution of the kinetic properties of nuclear matter produced in heavy-ion collisions at Fermi energies. The collision system is simulated using Constrained Molecular Dynamics (CoMD) transport calculations whose output is the isospin, position, and momentum of the nucleons. Focusing on central 35 A·MeV 40 Ca+ 40 Ca collisions we utilize this information to extract localized momentum distributions in volume elements of 8 fm 3 and time steps of 5 fm/$c$. We then parameterize the single-particle momentum distributions with thermally motivated fit functions in the local rest frame of each cell. While the transverse-momentum distributions are well reproduced by thermal ones, the longitudinal ones carry a marked imprint of the initial nuclear motion which we capture by introducing a centroid motion into our fit functions. In particular, we find that Fermi distributions yield significantly better fits than Boltzmann ones, a consequence of the Pauli blocking implemented in CoMD. From the fits we extract the time dependence of the thermodynamic and collective properties of the excited nuclear medium. We find that the transverse temperature gradually rises to about 6 MeV, which is accompanied by a dissipation of the initial centroid motion of the incoming nuclei which vanishes at about 100 fm/c after initial impact. In conclusion, we are therefore able to track the transition of beam energy into random kinetic energy for nucleons, suggesting a three-dimensional equilibration of energy in the late stages of the collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Spin crossover transition driven by pressure: Barocaloric applications

This article describes a mean-field theoretical model for Spin-Crossover (SCO) materials and explores its implications. It is based on a simple Hamiltonian that yields the high spin molar fraction as a function of temperature and pressure, as well as a temperature–pressure phase diagram for the SCO transition. In order to test the model, it was compared with the giant Barocaloric Effect (BCE) of the SCO material [FeL 2 ][B 4 ] 2 . Furthermore, we found that optical phonons are responsible for 92% of the total barocaloric entropy change. DFT calculations successively indicates that, as expected, the majority of this effect can be traced to low frequencies modes of vibration (400 cm -1 ), associated to the Fe coordination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Electronic Structure of Manganese Corroles Revisited: X-ray Structures, Optical and X-ray Absorption Spectroscopies, and Electrochemistry as Probes of Ligand Noninnocence

Presented herein is a detailed multitechnique investigation of ligand noninnocence in S = 3/2 manganese corrole derivatives at the formal Mn IV oxidation state. The Soret maxima of Mn[T p XPC]Cl (T p XPC = meso -tris( p -X-phenyl)corrole, where X = CF 3 , H, Me, and OMe) were found to red-shift over a range of 37 nm with increasing electron-donating character of X. For Mn[T p XPC]Ph, in contrast, the complex Soret envelopes were found to be largely independent of X. These observations suggested a noninnocent corrole •2– -like ligand for the MnCl complexes and an innocent corrole 3– ligand for the MnPh complexes. Single-crystal X-ray structures of three Mn[T p XPC]Cl complexes revealed skeletal bond-length alternations indicative of a noninnocent corrole, while no such alternation was observed for Mn[T p OMePC]Ph. B3LYP density functional theory (DFT) calculations on Mn[TPC]Cl yielded strong spatial separation of the α and β spin densities, consistent with an antiferromagnetically coupled Mn III -corrole •2– description. By comparison, relatively little spatial separation of the α and β spin densities was found for Mn[TPC]Ph, consistent with an essentially Mn IV -corrole 3– description. X-ray absorption of near-edge spectroscopy (XANES) revealed a moderate blue shift of 0.6 eV for the Mn K-pre-edge of Mn[T p CF 3 PC]Ph and a striking enhancement of the pre-edge intensity, relative to Mn[T p CF 3 PC]Cl, consistent with a more oxidized, i.e., Mn IV , center in Mn[T p CF 3 PC]Ph. Time-dependent DFT calculations indicated that the enhanced intensity of the Mn K-pre-edge of Mn[T p CF 3 PC]Ph results from the extra 3d z 2 hole, which mixes strongly with the Mn 4p z orbital. Combined with similar results on Fe[TPC]Cl and Fe[TPC]Ph, the present study underscores the considerable potential of metal K-edge XANES in probing ligand noninnocence in first-row transition-metal corroles. As a result, cyclic voltammetry measurements revealed highly negative first reduction potentials for the Mn[T p XPC]Ph series (~–0.95 V) as well as large electrochemical HOMO-LUMO gaps of ~1.7 V. The first reductions, however, are irreversible, suggesting cleavage of the Mn–Ph bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Bond-Dependent Thole Model for Polarizability and Spectroscopy

We present a new model for the calculation of molecular polarizabilities from effec- tive atomic polarizabilities. This model is based on the Thole modified dipole inter- action model for molecular polarizabilities, where the total polarizability is computed as a sum of effective atomic polarizabilities modified by dipole-dipole interactions. We extend this model by making the atomic polarizabilities explicit functions of the in- teratomic distances, scaling them by the radius of the volume an atom occupies in a molecule. We use the SCAN functional to show that this model, denoted TholeL, yields accurate molecular polarizabilities with little dependence on the training set. We also demonstrate that the TholeL model yields accurate polarizabilities for configurations far from the ground state structure for a wide range of molecules. Finally, we show that the TholeL model can be used to generate accurate Raman spectra for water, crystalline urea, and urea in water from ab-initio molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗