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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

In Situ Probes of Capture and Decomposition of Chemical Warfare Agent Simulants by Zr-Based Metal Organic Frameworks

Zr-based metal organic frameworks (MOFs) have been recently shown to be among the fastest catalysts of nerve-agent hydrolysis in solution. We report a detailed study of the adsorption and decomposition of a nerve-agent simulant, dimethyl methylphosphonate (DMMP), on UiO-66, UiO-67, MOF-808, and NU-1000 using synchrotron-based X-ray powder diffraction, X-ray absorption, and infrared spectroscopy, which reveals key aspects of the reaction mechanism. The diffraction measurements indicate that all four MOFs adsorb DMMP (introduced at atmospheric pressures through a flow of helium or air) within the pore space. In addition, the combination of X-ray absorption and infrared spectra suggests direct coordination of DMMP to the Zr6 cores of all MOFs, which ultimately leads to decomposition to phosphonate products. These experimental probes into the mechanism of adsorption and decomposition of chemical warfare agent simulants on Zr-based MOFs open new opportunities in rational design of new and superior decontamination materials.

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

Dynamically Disordered Lattice in a Layered Pb-I-SCN Perovskite Thin Film Probed by Two-Dimensional Infrared Spectroscopy

The dynamically flexible lattices in lead-halide perovskites may play important roles in extending carrier recombination lifetime in 3D perovskite solar-cell absorbers and in exciton self-trapping in 2D perovskite white-light phosphors. Here, two-dimensional infrared (2D IR) spectroscopy was applied to study a recently reported Pb-I-SCN layered perovskite. The Pb-ISCN perovskite was spin-coated on a SiO 2 surface as a thin film, with a thickness of ~100 nm, where the S 12 CN – anions were isotopically diluted with the ratio of S 12 CN:S 13 CN=5:95 or 1:99 to avoid vibrational coupling and excitation transfer between adjacent SCN – anions. The minor S 12 CN – component was the principal vibrational probe that reported on the structural evolution through 2D IR spectroscopy. Spectral diffusion was observed with a time constant of 4.1 ± 0.3 ps. Spectral diffusion arises from small structural changes that result in sampling of frequencies within the distribution of frequencies that comprise the inhomogeneously broadened absorption spectrum of the in the Pb-I-SCN layered perovskite. These transitions among discrete local structures are distinct from oscillatory phonon motions of the lattice. To accurately evaluate the structural dynamics through measurement of spectral diffusion, the vibrational coupling between adjacent SCN – anions had to be carefully treated. Although the inorganic layers of typical 2D perovskites are structurally isolated from each other, the 2D IR data demonstrated that the layers of the Pb-I-SCN perovskite are vibrationally coupled. When both S 12 CN – and S 13 CN – were pumped simultaneously, cross-peaks between S 12 CN and S 13 CN vibrations and an oscillating 2D band shape of the S 12 CN – vibration were observed. Both observables demonstrate vibrational coupling between the closest SCN – anions, which reside in different inorganic layers. The thin films and the isotopic dilution produced exceedingly small vibrational echo signal fields; measurements were made possible using the near-Brewster’s angle reflection pump-probe geometry.

14 SOLAR ENERGY↗
DOE OSTI2019

Discovery of a chemical probe for PRDM9

PRDM9 is a PR domain containing protein which trimethylates histone 3 on lysine 4 and 36. Its normal expression is restricted to germ cells and attenuation of its activity results in altered meiotic gene transcription, impairment of double-stranded breaks and pairing between homologous chromosomes. There is growing evidence for a role of aberrant expression of PRDM9 in oncogenesis and genome instability. Here we report the discovery of MRK-740, a potent (IC 50 : 80 ± 16 nM), selective and cell-active PRDM9 inhibitor (Chemical Probe). MRK-740 binds in the substrate-binding pocket, with unusually extensive interactions with the cofactor S-adenosylmethionine (SAM), conferring SAM-dependent substrate-competitive inhibition. In cells, MRK-740 specifically and directly inhibits H3K4 methylation at endogenous PRDM9 target loci, whereas the closely related inactive control compound, MRK-740-NC, does not. The discovery of MRK-740 as a chemical probe for the PRDM subfamily of methyltransferases highlights the potential for exploiting SAM in targeting SAM-dependent methyltransferases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Probing the molecular design of hyper-branched aryl polyesters towards lubricant applications

We report novel polymeric materials that may be used as viscosity index improvers (VII) for lubricant applications. Our efforts included probing the comb-burst hyper-branched aryl polyester architecture for beneficial viscosity and friction behavior when utilized as an additive in a group I oil. The monomer was designed as to undergo polymerization via polycondensation within the architectural construct (AB2), typical of hyperbranched polymers. The monomer design was comprised of aliphatic arms (12 or 16 methylenes) to provide the necessary lipophilicity to achieve solubility in a non-polar medium. Once polymerized, via catalyst and heat, the surface alcohols were functionalized with fatty acids (lauric and palmitic). Controlling the aliphatic nature of the internal arms and peripheral end-groups provided four unique flexible polymer designs. Changing the reaction time and concentration provided opportunities to investigate the influence of molecular weight and branching density on oil-solubility, viscosity, and friction. Oil-solubility was found to decrease with fewer internal carbons, but the number of internal carbons appears to have little influence on the bulk solution viscosity. At concentrations of 2 wt % in a group I base oil, these polymer additives demonstrated an improved viscosity index and reduced friction coefficient, validating the basic approach.

Robinson, Joshua W.↗
DOE OSTI2020

Probing sulphur clusters in a microfluidic electrochemical cell with synchrotron-based photoionization mass spectrometry

We present synchrotron-based mass spectrometry to probe products formed in the lithium sulphide electrolyte. In operando analysis was obtained at two different potentials in a vacuum compatible microfluidic electrochemical cell. Mass spectral observations show that the charged electrolyte formed sulfur clusters under dynamic conditions, demonstrating electrolyte electron shuttling.

sulphur cluster, lithium – sulphur battery electro↗
DOE OSTI2014

Electromechanical response of amorphous LaAlO{sub 3} thin film probed by scanning probe microscopies

The electromechanical response of a 3 nm thick amorphous LaAlO{sub 3} layer obtained by molecular beam epitaxy has been studied using scanning probe microscopies. Although this kind of sample is not ferroelectric due to its amorphous nature, the resulting images are identical to what is generally obtained on truly ferroelectric samples probed by piezoresponse force microscopy: domains of apparently opposite polarisation are detected, and perfect, square shaped hysteresis loops are recorded. Moreover, written patterns are stable within 72 h. We discuss in the general case the possible origins of this behaviour in terms of charge injection, ionic conduction and motion of oxygen vacancies. In the case presented in this paper, since the writing process has been conducted with applied voltages lower than the injection threshold measured by conductive atomic force Microscopy, allowing to withdraw the hypothesis of charge injection in the sample, we propose that a bistable distribution of oxygen vacancies is responsible for this contrast.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nanoscale phase separation in epitaxial Cr-Mo and Cr-V alloy thin films studied using atom probe tomography: Comparison of experiments and simulation

Tailored metal alloy thin film-oxide interfaces generated using molecular beam epitaxy (MBE) deposition of alloy thin films on a single crystalline oxide substrate can be used for detailed studies of irradiation damage response on the interface structure. However, the presence of nanoscale phase separation in the MBE grown alloy thin films can impact the metal-oxide interface structure. Due to nanoscale domain size of such phase separation, it is very challenging to characterize by conventional techniques. Therefore, laser assisted atom probe tomography (APT) was utilized to study the phase separation in epitaxial Cr{sub 0.61}Mo{sub 0.39}, Cr{sub 0.77}Mo{sub 0.23}, and Cr{sub 0.32}V{sub 0.68} alloy thin films grown by MBE on MgO(001) single crystal substrates. Statistical analysis, namely frequency distribution analysis and Pearson coefficient analysis of experimental data was compared with similar analyses conducted on simulated APT datasets with known extent of phase separation. Thus, the presence of phase separation in Cr-Mo films, even when phase separation was not clearly observed by x-ray diffraction, and the absence of phase separation in the Cr-V film were confirmed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Pressure/temperature fluid cell apparatus for the neutron powder diffractometer instrument: Probing atomic structure in situ

This contribution describes a new local structure compatible gas/liquid cell apparatus for probing disordered materials at high pressures and variable temperatures in the Neutron Powder Diffraction instrument at the Lujan Neutron Scattering Center, Los Alamos National Laboratory. The new sample environment offers choices for sample canister thickness and canister material type. Finite element modeling is utilized to establish maximum allowable working pressures of 414 MPa at 15 K and 121 MPa at 600 K. High quality atomic pair distribution function data extraction and modeling have been demonstrated for a calibration standard (Si powder) and for supercritical and subcritical CO 2 measurements. As a result, the new sample environment was designed to specifically target experimental studies of the local atomic structures involved in geologic CO 2 sequestration, but will be equally applicable to a wide variety of energy applications, including sorption of fluids on nano/meso-porous solids, clathrate hydrate formation, catalysis, carbon capture, and H 2 and natural gas uptake/storage.

36 MATERIALS SCIENCE↗
DOE OSTI2015

First experiments probing the collision of parallel magnetic fields using laser-produced plasmas

Novel experiments to study the strongly-driven collision of parallel magnetic fields in β ∼ 10, laser-produced plasmas have been conducted using monoenergetic proton radiography. These experiments were designed to probe the process of magnetic flux pileup, which has been identified in prior laser-plasma experiments as a key physical mechanism in the reconnection of anti-parallel magnetic fields when the reconnection inflow is dominated by strong plasma flows. In the present experiments using colliding plasmas carrying parallel magnetic fields, the magnetic flux is found to be conserved and slightly compressed in the collision region. Two-dimensional (2D) particle-in-cell simulations predict a stronger flux compression and amplification of the magnetic field strength, and this discrepancy is attributed to the three-dimensional (3D) collision geometry. Future experiments may drive a stronger collision and further explore flux pileup in the context of the strongly-driven interaction of magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Development of the materials analysis and particle probe for Proto-MPEX

The Prototype Material Plasma Exposure eXperiment (Proto-MPEX) is a linear plasma device being used in plasma source research and development (R&D) for the proposed MPEX. Once the R&D is completed, this device can also be used to perform plasma–material interaction studies. To perform these studies, a new materials analysis and particle probe (MAPP) has been constructed. The MAPP’s components are a sample holder and manipulator and a custom vacuum chamber with ports to facilitate surface chemistry diagnostics. The MAPP’s overall design enables rapid sample turnaround and in vacuo surface characterization. The surface analysis vacuum chamber has ports for x-ray photoelectron spectroscopy, thermal desorption spectroscopy, back-scatter ion scattering spectroscopy, forward-scatter ion scattering spectroscopy, and direct recoil spectroscopy. The sample manipulator and holder is a Lesker/UHV Multi-Centre Analytical Stage, which is used to place the samples in the exposure region of the Proto-MPEX or the analysis position in the MAPP vacuum chamber. The sample holder has a heating capability of up to 1200 °C for heated exposure and for desorption studies. In this work, we present the MAPP’s design and the first tungsten sample exposure with ex situ analysis that shows a surface deposition layer on the exposed target, highlighting the need for additional in situ measurements on the Proto-MPEX.

Beers, C. J. (ORCID:0000000150985459)↗
DOE OSTI2021

Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

Femtosecond X-ray pump X-ray probe experiments are currently possible at free electron lasers such as the linac coherent light source (LCLS), which opens new opportunities for studying solvated transition metal-ligand complexes. In order to make the most effective use of these kinds of experiments, it is necessary to determine which chemical properties an X-ray pump pulse will measure. In this paper, we have combined electron cascade calculations and excited-state time-dependent density functional theory calculations to predict the initial state prepared by an X-ray pump and the subsequent X-ray probe spectra at the Fe K-edge in the solvated model transition metal complex, K 4 Fe II (CN) 6 . We find several key spectral features that report on the ligand-field splitting, solvent-solute interactions, and the 3p and 3d electron interactions. We then show how these features could be measured in an experiment.

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

Visualizing the iron atom exchange front in the Fe(II)-catalyzed recrystallization of goethite by atom probe tomography

The autocatalytic redox interaction between aqueous Fe(II) and Fe(III)-(oxyhydr)oxide minerals such as goethite and hematite leads to rapid recrystallization marked, in principle, by an atom exchange (AE) front, according to bulk iron isotopic tracer studies. However, direct evidence for this AE front has been elusive given the analytical challenges of mass-resolved imaging at the nanoscale on individual crystallites. We report successful isolation and characterization of the AE front in goethite microrods by 3D atom probe tomography (APT). The microrods were reacted with Fe(II) enriched in tracer 57 Fe at conditions consistent with prior bulk studies. APT analyses and 3D reconstructions on cross-sections of the microrods reveal an AE front that is spatially heterogeneous, at times penetrating several nanometers into the lattice, in a manner consistent with defect-accelerated exchange. Evidence for exchange along microstructural domain boundaries was also found, suggesting another important link between exchange extent and initial defect content. The findings provide an unprecedented view into the spatial and temporal characteristics of Fe(II)-catalyzed recrystallization at the atomic scale, and substantiate speculation regarding the role of defects controlling the dynamics of electron transfer and AE interaction at this important redox interface.

Taylor, Sandra D.↗
DOE OSTI2021

Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.

Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.

Ye, Zifan↗
DOE OSTI2017

Dark energy two decades after: observables, probes, consistency tests

The discovery of the accelerating universe in the late 1990s was a watershed moment in modern cosmology, as it indicated the presence of a fundamentally new, dominant contribution to the energy budget of the universe. Evidence for dark energy, the new component that causes the acceleration, has since become extremely strong, owing to an impressive variety of increasingly precise measurements of the expansion history and the growth of structure in the universe. Still, one of the central challenges of modern cosmology is to shed light on the physical mechanism behind the accelerating universe. In this review, we briefly summarize the developments that led to the discovery of dark energy. Next, we discuss the parametric descriptions of dark energy and the cosmological tests that allow us to better understand its nature. We then review the cosmological probes of dark energy. For each probe, we briefly discuss the physics behind it and its prospects for measuring dark energy properties. Here, we end with a summary of the current status of dark energy research.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Probing decoupling in dark sectors with the cosmic microwave background

The acoustic peaks in the angular power spectrum of cosmic microwave background (CMB) temperature and polarization anisotropies play an important role as a probe of the nature of new relativistic particles contributing to the radiation density in the early universe, parametrized by Δ N eff . Here, the amplitude and phase of the acoustic oscillations provide information about whether the extra species are free-streaming particles, like neutrinos, or tightly-coupled, like the photons, during eras probed by the CMB. On the other hand, some extensions of the Standard Model produce new relativistic particles that decouple from their own non-gravitational interactions after neutrinos, but prior to photons. We study the signature of new relativistic species that decouple during this intermediate epoch. We argue that the decoupling species will cause a scale-dependent change in the amplitude and phase shift of the acoustic oscillations, different from the usual constant shifts on small scales. For intermediate decoupling times, the phase and amplitude shifts depend not only on Δ N eff but the redshift z dec ,X at which the new species decoupled. For Δ N eff > 0.334, a Stage IV CMB experiment could determine N eff at the percent level and z dec ,X at the ~ 10% level. For smaller values, Δ N eff ~ 0.1, constraints on z dec ,X weaken but remain ~ 20–50% for z dec ,X ~ Script O(10 3 –10 4 ). As an application, we study the contributions to Δ N eff and determine the z dec ,X values for simple implementations of the so-called Nnaturalness model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Soft X-Ray Second Harmonic Generation as an Interfacial Probe

Nonlinear optical processes at soft x-ray wavelengths have remained largely unexplored due to the lack of available light sources with the requisite intensity and coherence. Here we report the observation of soft x-ray second harmonic generation near the carbon K edge (~284 eV) in graphite thin films generated by high intensity, coherent soft x-ray pulses at the FERMI free electron laser. Our experimental results and accompanying first-principles theoretical analysis highlight the effect of resonant enhancement above the carbon K edge and show the technique to be interfacially sensitive in a centrosymmetric sample with second harmonic intensity arising primarily from the first atomic layer at the open surface. Here, this technique and the associated theoretical framework demonstrate the ability to selectively probe interfaces, including those that are buried, with elemental specificity, providing a new tool for a range of scientific problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗