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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Aldol Condensation of Cyclopentanone on Hydrophobized MgO. Promotional Role of Water and Changes in the Rate-Limiting Step upon Organosilane Functionalization

Aldol condensation is a key C—C coupling reaction for upgrading of biomass-derived oxygenates to fuels and chemicals. In this work, we investigate the effects of added water on the condensation of cyclopentanone (CPO) on hydrophobized MgO catalysts. We have found that the role of water strongly depends on the degree of hydrophobic functionalization of the MgO surface. That is, on a nonfunctionalized (hydrophilic) high-surface-area MgO catalyst, the rate decreases with the addition of water, mostly due to active site blockage. By contrast, on MgO hydrophobized via silylation with octadecyltrichlorosilane (OTS), the rate actually increases with added water. A concomitant change in kinetics is observed from the pristine (hydrophilic) MgO to the hydrophobized sample. Specifically, on the hydrophilic sample, the reaction is first-order, as expected if the rate-limiting step is the formation of an enolate intermediate via α-H abstraction at a basic site, as widely reported in previous literature. By contrast, on the hydrophobized sample, the reaction becomes second-order, indicating a shift in rate-limiting step to the bimolecular C—C coupling. On pristine MgO, acid–base pairs are fully available on the surface, with the acid site polarizing the C=O group in the second cyclopentanone (electrophile) and making the attack by the enolate very favorable. It is proposed here that grafted OTS molecules interfere between active sites, making the adsorbate–adsorbate interaction on the surface less likely and reducing the rate of C—C coupling. Lastly, both isotope effect experiments and ab initio molecular dynamics simulations of cyclopentanone adsorption at the MgO/OTS interface further support this argument. Therefore, the promotional role of water seems to be the assistance of the C—C bond-forming step. It is proposed that, at low concentrations, water can help the second molecule (electrophile) be polarized from a remote Mg 2+ site through a chain of H-bonded molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Neutral Mode Dominates the Forced Global and Regional Surface Temperature Response in the Past and Future

Abstract Using a large suite of Green's function perturbation experiments, we construct the emergent dynamical operator for surface temperature and extract the most excitable mode. The leading mode turns out to be the most dominant mode excited by the climate forcing of doubling CO 2 , alone capturing 56% of the total spatial variances of the surface temperature response. The pattern of the leading mode is partly organized by the atmospheric annular modes in both hemispheres, and further modulated by the feedbacks from ocean circulations. Though derived from a single model, the leading mode can capture the spatio‐temporal variabilities of the global mean surface temperature over the past century in both the CMIP6 model simulations and observations. Moreover, the leading mode is most efficiently excited by radiative forcings from the midlatitude bands centered around 45°N and 25°S, where most human activities take place, suggesting the potency of human influence on the climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Molecular insight into the lower critical solution temperature transition of aqueous alkyl phosphonium benzene sulfonates

Abstract Ionic liquid (IL)-water mixtures can exhibit a lower critical solution temperature (LCST) transition, but changes in long-range order and local molecular environment during this transition are not comprehensively understood. Here we show that in IL-H 2 O LCST mixtures, the IL forms loosely held aggregate structures that grow in size leading up to a critical temperature, whereas the aggregation of a fully miscible aqueous mixture, obtained by minor chemical modification of the anion, decreases with increasing temperature. Radial distribution functions from molecular dynamics simulations support the observation of aggregation phenomena in the IL-H 2 O mixtures. A local molecular structure of the ions is derived from multi-dimensional NMR experiments in conjunction with reported molecular dynamics simulations. In addition to considerable shifts of water’s hydrogen bonding network in the fully miscible phase, by NMR we observe the anion’s protons response to the intermolecular thermal environment and the intramolecular environment and find that the responses are determined by the sulfonate ionic functional group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Time-resolved imaging of bound and dissociating nuclear wave packets in strong-field ionized iodomethane

Here, we report the results of a time-resolved coincident ion momentum imaging experiment probing nuclear wave packet dynamics in the strong-field ionization and dissociation of iodomethane (CH 3 I), a prototypical polyatomic system for photochemistry and ultrafast laser science. By measuring yields, kinetic energies, and angular distributions of CH 3 + + I + and CH 3 + + I ++ ion pairs as a function of the delay between two 25 fs, 790 nm pump and probe pulses, we map both, bound and dissociating nuclear wave packets in intermediate cationic states, thereby tracking different ionization and dissociation pathways. In both channels, we find oscillatory features with a 130 fs periodicity resulting from vibrational motion (C–I symmetric stretch mode) in the first electronically excited state of CH 3 I + . This vibrational wave packet dephases within 1 ps, in good agreement with a simple wave packet propagation model. Our results indicate that the first excited cationic state plays a key role in the dissociative ionization of CH 3 I and that it represents an important intermediate in the sequential double and multiple ionization at moderate intensities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multichannel photodissociation dynamics in CS 2 studied by ultrafast electron diffraction

In this study, the structural dynamics of photoexcited gas-phase carbon disulfide (CS 2 ) molecules are investigated using ultrafast electron diffraction. The dynamics were triggered by excitation of the optically bright 1 B 2 ( 1 Σ u + ) state by an ultraviolet femtosecond laser pulse centred at 200 nm. In accordance with previous studies, rapid vibrational motion facilitates a combination of internal conversion and intersystem crossing to lower-lying electronic states. Photodissociation via these electronic manifolds results in the production of CS fragments in the electronic ground state and dissociated singlet and triplet sulphur atoms. The structural dynamics are extracted from the experiment using a trajectory-fitting filtering approach, revealing the main characteristics of the singlet and triplet dissociation pathways. Finally, the effect of the time-resolution on the experimental signal is considered and an outlook to future experiments provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

First observations from the Kr multi-monochromatic x-ray imager for time and spatially resolved diagnosis of hot implosion cores

This paper presents initial findings from the recently deployed Kr multi-monochromatic x-ray imager (Kr MMI) at the Omega laser facility. The experiment focuses on exploring implosion dynamics in exploding pusher capsules at three distinct initial gas fill densities. Utilizing time-gated and spatially integrated measurements, core size, electron temperature (Te), and electron densities (ne) are extracted through the analysis of the spectral region encompassing the Kr He α and its satellite lines. A comprehensive spectral database, incorporating atomic kinetics, spectroscopic-quality radiation transport, and Stark broadened line shapes, has been developed for rigorous data analysis. These measurements underscore the utility of the new Kr MMI instrument, which, combined with sophisticated analysis techniques, enables the diagnosis of plasma conditions at Te>2000 eV, thereby extending the capabilities beyond the prior Ar MMI design. This is an important stepping stone for achieving time-gated and space-resolved diagnostics of electron temperature, electron density, and heat transport in high temperature implosion cores.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Scattering evidence of positional charge correlations in polyelectrolyte complexes

Polyelectrolyte complexation plays an important role in materials science and biology. The internal structure of the resultant polyelectrolyte complex (PEC) phase dictates properties such as physical state, response to external stimuli, and dynamics. Small-angle scattering experiments with X-rays and neutrons have revealed structural similarities between PECs and semidilute solutions of neutral polymers, where the total scattering function exhibits an Ornstein–Zernike form. In spite of consensus among different theoretical predictions, the existence of positional correlations between polyanion and polycation charges has not been confirmed experimentally. Here, we present small-angle neutron scattering profiles where the polycation scattering length density is matched to that of the solvent to extract positional correlations among anionic monomers. The polyanion scattering functions exhibit a peak at the inverse polymer screening radius of Coulomb interactions, q* ≈ 0.2 Å –1 . This peak, attributed to Coulomb repulsions between the fragments of polyanions and their attractions to polycations, is even more pronounced in the calculated charge scattering function that quantifies positional correlations of all polymer charges within the PEC. Screening of electrostatic interactions by adding salt leads to the gradual disappearance of this correlation peak, and the scattering functions regain an Ornstein–Zernike form. Experimental scattering results are consistent with those calculated from the random phase approximation, a scaling analysis, and molecular simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Overview of Liquid-Metal PFC R&D at the University of Illinois Urbana-Champaign

The design and implementation of future flowing liquid-lithium plasma-facing components (LLPFCs) will be dependent on several factors. Of course, one of the most important is the need to be able to deal with high heat fluxes incident on the surface of the LLPFCs, but there are also several other important liquid-metal behaviors that have been identified for their critical impact on the feasibility of a LLPFC. One of these is the ability to constantly wet 100% of the plasma-facing component area and the best way to achieve that. Another key point is knowing and understanding the erosion and corrosion of the surfaces subject to a flowing liquid-lithium system and the ability for hydrogen and helium uptake by the system. The Center for Plasma Material Interactions (CPMI) has been tasked with looking at these various issues. The Mock-up Entry module for EAST device was used to investigate wetting and erosion effects and to design a suitable distribution and collection system with a liquid-lithium loop. The vapor shielding effects of lithium on the surface were also modeled and studied. A model coupling CRANE, an open-source global reaction network solver, and Zapdos, a plasma transport solver, is being developed to better understand the dynamics of the vapor cloud. Experiments on the Magnum-PSI at the Dutch Institute for Fundamental Energy Research have been carried out to study the vapor shielding effect and obtain experimental benchmarks to verify the model. Also, initial experiments using the Hybrid Illinois Device for Research and Applications have been performed to understand the pumping effects of lithium on helium. Experiments with a drop of liquid lithium (~100 mg) into a helium plasma have shown the ability of lithium to take out the cold recycling helium gas as well as hydrogen and oxygen impurity gases. The improvement in plasma performance was significant, and further understanding of this effect will have impacts on how future LLPFCs will be designed. Further investigation into the exact mechanism for helium pumping by lithium needs to be performed in the future. Finally, this paper presents a summary of the results obtained at the CPMI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Uniaxial tensile mechanical properties from a scratch on ultra-fine grained tungsten

We demonstrate that surface-based mechanical testing can be used to quantify a wide range of mechanical properties determined using traditional uniaxial tension experiments. These include mapping of dynamic stress–strain behaviour, which can be used as a screening tool for uniaxial tensile ductility (uniform elongation), fracture toughness (K C ), which is shown to be in good agreement with reported plane-strain K IC , as well work-hardening exponents (n), activation volumes (V) energies (Q) and strain-rate sensitivity (m) exponents as a function of temperature. Advantages of the surface-based approach are the ability to work with significantly smaller volumes and accommodate processing defects like pores, voids and cracks. These methods are applied to ultra-fine grained tungsten (average grain size of 650 nm), as it is an ideal candidate for alloy development efforts in advanced energy systems. Tungsten is a useful baseline as it exhibits a near-ambient temperature (approx. 200°C) ductile-to-brittle transition temperature (DBTT), enabling validation efforts for the proposed methods, and extraordinary material properties, including the highest melting temperature of any metal and complex temperature and strain-rate dependencies linked to transitions in dislocation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Life cycle of superfluid vortices and quantum turbulence in the unitary Fermi gas

The unitary Fermi gas (UFG) offers a unique opportunity to study quantum turbulence both experimentally and theoretically in a strongly interacting fermionic superfluid with the highest vortex line density of any known superfluid. It yields to accurate and controlled experiments and admits the only dynamical microscopic description via time-dependent density-functional theory, apart from dilute bosonic gases, of the crossing and reconnection of superfluid vortex lines conjectured by Feynman [R. P. Feynman, Prog. Low Temp. Phys. 1, 17 (1955)] to be at the origin of quantum turbulence in superfluids at zero temperature. We demonstrate how various vortex configurations can be generated by using well-established experimental techniques: laser stirring and phase imprinting. New imaging techniques demonstrated by Ku et al. [M. J. H. Ku et al., Phys. Rev. Lett. 113, 065301 (2014)] should be able to directly visualize these crossings and reconnections in greater detail than performed so far in liquid helium. Here, we demonstrate the critical role played by the geometry of the trap in the formation and dynamics of a vortex in the UFG and how laser stirring and phase imprint can be used to create vortex tangles with clear signatures of the onset of quantum turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Electronic structure effects in spatiotemporally resolved photoemission interferograms of copper surfaces

Attosecond photoelectron spectroscopy allows the observation of electronic processes on attosecond time scales (1as=10 -18 s), as has been demonstrated in proof-of-principle experiments that probe the electronic dynamics in isolated atoms with unprecedented accuracy. Its recent expansion to solid targets is starting to allow the distinction of ultrafast collective electronic processes in matter with added spatial resolution, probing the electronic band structure and dielectric response in nanoplasmonically enhanced light-induced processes of relevance for photocatalysis, optoelectronics, and light harvesting. Furthermore, based on a quantum-mechanical model for photoelectron emission by an attosecond pulse train from the d band of a Cu(111) surface into a delayed assisting laser pulse, we calculate two-pathway two-photon interferograms as functions of the photoelectron energy and pulse delay. Our results scrutinize the dependence of observable photoelectron interferograms on the electronic structure of and electron transport in the substrate and agree well with experimental spectra and semiclassical Monte Carlo simulations of Lucchini et al. [Phys. Rev. Lett. 115, 137401 (2015)].

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Theory of dark matter superfluidity

We introduce a novel theory of dark matter (DM) superfluidity that matches the successes of the Λ cold dark matter ( Λ CDM ) model on cosmological scales while simultaneously reproducing the modified Newtonian dynamics (MOND) phenomenology on galactic scales. The DM and MOND components have a common origin, representing different phases of a single underlying substance. DM consists of axionlike particles with mass of order eV and strong self-interactions. The condensate has a polytropic equation of state P ~ ρ 3 giving rise to a superfluid core within galaxies. Instead of behaving as individual collisionless particles, the DM superfluid is more aptly described as collective excitations. Superfluid phonons, specifically, are assumed to be governed by a MOND-like effective action and mediate a MONDian acceleration between baryonic matter particles. Our framework naturally distinguishes between galaxies (where MOND is successful) and galaxy clusters (where MOND is not); due to the higher velocity dispersion in clusters, and correspondingly higher temperature, the DM in clusters is either in a mixture of superfluid and the normal phase or fully in the normal phase. The rich and well-studied physics of superfluidity leads to a number of observational signatures: an array of low-density vortices in galaxies; merger dynamics that depend on the infall velocity vs phonon sound speed; distinct mass peaks in bulletlike cluster mergers, corresponding to superfluid and normal components; and interference patters in supercritical mergers. Remarkably, the superfluid phonon effective theory is strikingly similar to that of the unitary Fermi gas, which has attracted much excitement in the cold atom community in recent years. The critical temperature for DM superfluidity is of order mK, comparable to known cold atom Bose–Einstein condensates. Identifying a precise cold atom analog would give important insights on the microphysical interactions underlying DM superfluidity. Tantalizingly, it might open the possibility of simulating the properties and dynamics of galaxies in laboratory experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Deep Electric Field Predictions by Drift-Reduced Braginskii Theory with Plasma-Neutral Interactions Based on Experimental Images of Boundary Turbulence

We present 2-dimensional turbulent electric field calculations via physics-informed deep learning consistent with (i) drift-reduced Braginskii theory under the framework of an axisymmetric fusion plasma with purely toroidal field and (ii) experimental estimates of the fluctuating electron density and temperature on open field lines obtained from analysis of gas puff imaging of a discharge on the Alcator C-Mod tokamak. The inclusion of effects from the locally puffed atomic helium on particle and energy sources within the reduced plasma turbulence model are found to strengthen correlations between the electric field and electron pressure. The neutrals are also directly associated with broadening the distribution of turbulent field amplitudes and increasing ${\bf E \times B}$ shearing rates. As a result, this demonstrates a novel approach in plasma experiments by solving for nonlinear dynamics consistent with partial differential equations and data without encoding explicit boundary nor initial conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Low friction in bcc metals via grain boundary sliding

In this work, low friction is demonstrated with pure polycrystalline tantalum sliding contacts in both molecular dynamics simulations and ultrahigh vacuum experiments. This phenomenon is shown to be correlated with deformation occurring primarily through grain boundary sliding and can be explained using a recently developed predictive model for the shear strength of metals. Specifically, low friction is associated with grain sizes at the interface being smaller than a critical, material-dependent value, where a crossover from dislocation mediated plasticity to grain-boundary sliding occurs. Low friction is therefore associated with inverse Hall-Petch behavior and softening of the interface. Direct quantitative comparisons between experiments and atomistic calculations are used to illustrate the accuracy of the predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

MO-DE-303-03: Session on quantitative imaging for assessment of tumor response to radiation therapy

This session will focus on quantitative imaging for assessment of tumor response to radiation therapy. This is a technically challenging method to translate to practice in radiation therapy. In the new era of precision medicine, however, delivering the right treatment, to the right patient, and at the right time, can positively impact treatment choices and patient outcomes. Quantitative imaging provides the spatial sensitivity required by radiation therapy for precision medicine that is not available by other means. In this Joint ESTRO -AAPM Symposium, three leading-edge investigators will present specific motivations for quantitative imaging biomarkers in radiation therapy of esophageal, head and neck, locally advanced non-small cell lung cancer, and hepatocellular carcinoma. Experiences with the use of dynamic contrast enhanced (DCE) MRI, diffusion- weighted (DW) MRI, PET/CT, and SPECT/CT will be presented. Issues covered will include: response prediction, dose-painting, timing between therapy and imaging, within-therapy biomarkers, confounding effects, normal tissue sparing, dose-response modeling, and association with clinical biomarkers and outcomes. Current information will be presented from investigational studies and clinical practice. Learning Objectives: Learn motivations for the use of quantitative imaging biomarkers for assessment of response to radiation therapy Review the potential areas of application in cancer therapy Examine the challenges for translation, including imaging confounds and paucity of evidence to date Compare exemplary examples of the current state of the art in DCE-MRI, DW-MRI, PET/CT and SPECT/CT imaging for assessment of response to radiation therapy Van der Heide: Research grants from the Dutch Cancer Society and the European Union (FP7) Bowen: RSNA Scholar grant.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Ultrafast Events in Electrocyclic Ring-Opening Reactions

Electrocyclic reactions are characterized by the concerted formation and cleavage of multiple σ and π bonds in a molecular system and have been extensively studied since they were introduced by Robert Burns Woodward and Roald Hoffmann in 1965. Recent advances and the integration of time-resolved experiments and nonadiabatic quantum molecular dynamics simulations have transformed the traditional understanding of electrocyclic reactions beyond the Woodward–Hoffmann rules. In this review, we focus on recent studies of 1,3-cyclohexadiene and two of its derivatives, α-phellandrene and α-terpinene, to shed light on the underlying mechanisms of electrocyclic photochemical reactions. We highlight recent progress in ultrafast electron diffraction techniques and the simulation approach of ab initio multiple spawning. Together, these approaches can elucidate molecular structure dynamics from femtosecond to picosecond timescales as well as nuclear and electronic responses at conical intersections.

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

Experimental Results for Direct Electron Irradiation of a Uranyl Sulfate Solution: Bubble Formation and Thermal Hydraulics Studies

In support of the development of accelerator-driven production of fission product Mo-99 as proposed by SHINE Medical Technologies, a 35 MeV electron linac was used to irradiate depleted-uranium (DU) uranyl sulfate dissolved in pH 1 sulfuric acid at average power densities of 6 kW, 12 kW, and 15 kW. During these irradiations, gas bubbles were generated in the solution due to the radiolytic decomposition of water molecules in the solution. Multiple video cameras were used to record the behavior of bubble generation and transport in the solution. Seven six-channel thermocouples were used to record temperature gradients in the solution from self-heating. Measurements of hydrogen and oxygen concentrations in a helium sweep gas were recorded by a gas chromatograph to estimate production rates during irradiation. These data are being used to validate a computational fluid dynamics (CFD) model of the experiment that includes multiphase flow and a custom bubble injection model for the solution region.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Test Plan to Investigate the Optimal Cure Schedule of an Epoxy Resin for Its Application as an Adhesive in Optocouplers

Epoxy resins are polymeric materials that are known for their versatility, low cost, and strong thermal and mechanical properties. They can be used as coatings, adhesives, automotive primers, and have become staples in electronics, aerospace composites and semiconductor encapsulates. Recently, LANL has experienced a decline in the quality of a specialized electronic device, called an optocoupler, which is normally acquired from commercial suppliers. Because of this, a group at LANL is exploring the feasibility of in-house manufacturing of an optocoupler that is better suited for their application. The current prototype has resulted in adhesive failure after being exposed to several thermal cycles. There is a need to investigate the possible reasons for this failure, particularly how the cure schedule of the epoxy might affect its adhesive strength over time and in cycled temperatures. To assist in this investigation, a test plan has been developed involving multiple experiments using thermomechanical analysis (TMA), dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC).

36 MATERIALS SCIENCE↗