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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Time-resolved relaxation and fragmentation of polycyclic aromatic hydrocarbons investigated in the ultrafast $\mathrm{XUV}$-$\mathrm{IR}$ regime

Polycyclic aromatic hydrocarbons (PAHs) play an important role in interstellar chemistry and are subject to high energy photons that can induce excitation, ionization, and fragmentation. Previous studies have demonstrated electronic relaxation of parent PAH monocations over 10–100 femtoseconds as a result of beyond-Born-Oppenheimer coupling between the electronic and nuclear dynamics. Here, we investigate three PAH molecules: fluorene, phenanthrene, and pyrene, using ultrafast XUV and IR laser pulses. Simultaneous measurements of the ion yields, ion momenta, and electron momenta as a function of laser pulse delay allow a detailed insight into the various molecular processes. We report relaxation times for the electronically excited PAH * , PAH +* and PAH 2+* states, and show the time-dependent conversion between fragmentation pathways. Additionally, using recoil-frame covariance analysis between ion images, we demonstrate that the dissociation of the PAH 2+ ions favors reaction pathways involving two-body breakup and/or loss of neutral fragments totaling an even number of carbon atoms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Model of the expansion of H II region RCW 82

This paper aims to resolve the problem of formation of young objects observed in the RCW 82 H II region. In the framework of a classical trigger model the estimated time of fragmentation is larger than the estimated age of the H II region. Thus the young objects could not have formed during the dynamical evolution of the H II region. We propose a new model that helps resolve this problem. This model suggests that the H II region RCW 82 is embedded in a cloud of limited size that is denser than the surrounding interstellar medium. According to this model, when the ionization-shock front leaves the cloud it causes the formation of an accelerating dense gas shell. In the accelerated shell, the effects of the Rayleigh-Taylor (R-T) instability dominate and the characteristic time of the growth of perturbations with the observed magnitude of about 3 pc is 0.14 Myr, which is less than the estimated age of the H II region. The total time t {sub ∑}, which is the sum of the expansion time of the H II region to the edge of the cloud, the time of the R-T instability growth, and the free fall time, is estimated as 0.44 < t {sub ∑} < 0.78 Myr. We conclude that the young objects in the H II region RCW 82 could be formed as a result of the R-T instability with subsequent fragmentation into large-scale condensations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Microbial food web mapping: linking carbon cycling and community structure in soils through pyrosequencing enabled stable isotope probing

Soil represents a massive reservoir of active carbon, and climate models vary dramatically in predicting how this carbon will respond to climate change over the coming century. A major cause of uncertainty is that we still have a very limited understand the microorganisms that dominate the soil carbon cycle. The vast majority of soil microbes cannot be cultivated in the laboratory and the diversity of organisms and enzymes that participate in the carbon cycle is staggeringly complex. We have developed a new toolbox for exploring the carbon cycle and the metabolic and ecological characteristics of uncultivated microorganisms. The high-resolution nucleic acid stable isotope probing approach that we have developed makes it possible to characterize microbial carbon cycling dynamics in soil. The approach allows us to track multiple 13C-labeled substrates into thousands of microbial taxa over time. Using this approach we have discovered several major lineages of uncultivated microorganisms that participate in cellulose metabolism and are found widely in soils (including Verrucomicrobia and Chloroflexi, which have not previously been implicated as major players in the soil carbon cycle). Furthermore, isotopic labelling of nucleic acids enables community genomics and permits genome fragment binning for a majority of these cellulolytic microorganisms allowing us to explore the metabolic underpinnings of cellulose degradation. This approach has allowed us to describe unexpected dynamics of carbon metabolism with different microbial taxa exhibiting characteristic patterns of carbon substrate incorporation, indicative of distinct ecological strategies. The data we describe allows us to characterize the activity of novel microorganisms as they occur in the environment and these data provide a basis for understanding how the physiological traits of discrete microorganisms sum to govern the complex responses of the soil carbon cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Megahertz-rate shock-wave distortion cancellation via phase conjugate digital in-line holography

Abstract Holography is a powerful tool for three-dimensional imaging. However, in explosive, supersonic, hypersonic, cavitating, or ionizing environments, shock-waves and density gradients impart phase distortions that obscure objects in the field-of-view. Capturing time-resolved information in these environments also requires ultra-high-speed acquisition. To reduce phase distortions and increase imaging rates, we introduce an ultra-high-speed phase conjugate digital in-line holography (PCDIH) technique. In this concept, a coherent beam passes through the shock-wave distortion, reflects off a phase conjugate mirror, and propagates back through the shock-wave, thereby minimizing imaging distortions from phase delays. By implementing the method using a pulse-burst laser setup at up to 5 million-frames-per-second, time-resolved holograms of ultra-fast events are now possible. This technique is applied for holographic imaging through laser-spark plasma-generated shock-waves and to enable three-dimensional tracking of explosively generated hypersonic fragments. Simulations further advance our understanding of physical processes and experiments demonstrate ultra-high-speed PCDIH techniques for capturing dynamics.

Science & Technology - Other Topics↗
DOE OSTI2020

Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening

Photoinduced isomerization reactions lie at the heart of many chemical processes in nature. The mechanisms of such reactions are determined by a delicate interplay of coupled electronic and nuclear dynamics occurring on the femtosecond scale, followed by the slower redistribution of energy into different vibrational degrees of freedom. In this study, we apply time-resolved photoelectron spectroscopy with a seeded extreme ultraviolet free-electron laser to trace the ultrafast ring opening of gas-phase thiophenone molecules following ultraviolet photoexcitation. When combined with ab initio electronic structure and molecular dynamics calculations of the excited- and ground-state molecules, the results provide insights into both the electronic and nuclear dynamics of this fundamental class of reactions. The initial ring opening and non-adiabatic coupling to the electronic ground state are shown to be driven by ballistic S–C bond extension and to be complete within 350 fs. Theory and experiment also enable visualization of the rich ground-state dynamics that involve the formation of, and interconversion between, ring-opened isomers and the cyclic structure, as well as fragmentation over much longer timescales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Massive quiescent cores in Orion. V. The internal structures and physical and chemical properties of two extremely dense cores

We present a high-resolution (∼ 1.''5) observational study of two massive dust-gas cores, ORI8nw{sub 2} and ORI2{sub 6}, in the Orion molecular cloud using the Combined Array for Research in Millimeter-wave Astronomy. In each region the 3.2 mm continuum emission exhibits a dense and compact dust core at the center with 1-3 solar masses. The cores have number densities exceeding 10{sup 9} cm{sup –3}, which are among the highest volume densities observed in star-forming cores. In both regions the N{sub 2}H{sup +} shows clumpy structures that are spatially displaced from the densest gas. In OIR8nw{sub 2} in particular, the N{sub 2}H{sup +} shows a noticeable filament structure with a central cavity shell. The calculation for the dynamical state shows that this core can be potentially supported by the magnetic field against its gravitational instability, but the fragmentation might still occur and produce the observed N{sub 2}H{sup +} clumps if the gas density exceeds 5 × 10{sup 7} cm{sup –3} and this value is available within the observed density range. Also, the extremely high density at the core center suggests super-Jeans condition and the possibility for further fragmentation. For the chemical properties, the N{sub 2}H{sup +}-to-HCO{sup +} abundance ratios are shown to be different than those observed in infrared dark clouds. A combined analysis with the other Orion cores and the chemical model suggests that the different abundance ratios can be explained by the low CO abundances in our cores. To further reveal the evolution of such dense cores, higher resolution and sensitivity are required.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Momentum transfer in relativistic heavy ion charge-exchange reactions

Relativistic heavy ion charge-exchange reactions yield fragments (Delta-Z = + 1) whose longitudinal momentum distributions are downshifted by larger values than those associated with the remaining fragments (Delta-Z = 1, -2,...). Kinematics alone cannot account for the observed downshifts; therefore, an additional contribution from collision dynamics must be included. In this work, an optical model description of collision momentum transfer is used to estimate the additional dynamical momentum downshift. Good agreement between theoretical estimates and experimental data is obtained.

Townsend, L. W.↗
NASA NTRS2012

Disruption of an Aligned Dendritic Network by Bubbles During Re-Melting in a Microgravity Environment

The quiescent Microgravity environment can be quite dynamic. Thermocapillary flow about "large" static bubbles on the order of 1mm in diameter was easily observed by following smaller tracer bubbles. The bubble induced flow was seen to disrupt a large dendritic array, effectively distributing free branches about the solid-liquid interface. "Small" dynamic bubbles were observed to travel at fast velocities through the mushy zone with the implication of bringing/detaching/redistributing dendrite arm fragments at the solid-liquid interface. Large and small bubbles effectively re-orient/re-distribute dendrite branches/arms/fragments at the solid liquid interface. Subsequent initiation of controlled directional solidification results in growth of dendrites having random orientations which significantly compromises the desired science.

Grugel, Richard N.↗
DOE OSTI2014

BRIGHT HOT IMPACTS BY ERUPTED FRAGMENTS FALLING BACK ON THE SUN: UV REDSHIFTS IN STELLAR ACCRETION

A solar eruption after a flare on 2011 June 7 produced EUV-bright impacts of fallbacks far from the eruption site, observed with the Solar Dynamics Observatory. These impacts can be taken as a template for the impact of stellar accretion flows. Broad redshifted UV lines have been commonly observed in young accreting stars. Here we study the emission from the impacts in the Atmospheric Imaging Assembly's UV channels and compare the inferred velocity distribution to stellar observations. We model the impacts with two-dimensional hydrodynamic simulations. We find that the localized UV 1600 Å emission and its timing with respect to the EUV emission can be explained by the impact of a cloud of fragments. The first impacts produce strong initial upflows. The following fragments are hit and shocked by these upflows. The UV emission comes mostly from the shocked front shell of the fragments while they are still falling, and is therefore redshifted when observed from above. The EUV emission instead continues from the hot surface layer that is fed by the impacts. Fragmented accretion can therefore explain broad redshifted UV lines (e.g., C IV 1550 Å) to speeds around 400 km s{sup –1} observed in accreting young stellar objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Role of transients in the sustainability of solar coronal plumes

We report on the role of small-scale, transient magnetic activity in the formation and evolution of solar coronal plumes. Three plumes within equatorial coronal holes are analyzed over the span of several days based on the Solar Dynamic Observatory (SDO)/Atmospheric Imaging Assembly 171 Å and 193 Å images and SDO/Helioseismic and Magnetic Imager line-of-sight magnetograms. The focus is on the role of transient structures at the footpoints in sustaining coronal plumes for relatively long periods of time (i.e., several days). The appearance of plumes is a gradual and lengthy process. In some cases, the initial stages of plume formation are marked by the appearance of pillar-like structures whose footpoints are the sources of transient brightenings. In addition to nominal jets occurring prior to and during the development of plumes, the data show that a large number of small jets (i.e., {sup j}etlets{sup )} and plume transient bright points (PTBPs) occur on timescales of tens of seconds to a few minutes. These features are the result of quasi-random cancellations of fragmented and diffuse minority magnetic polarity with the dominant unipolar magnetic field concentration over an extended period of time. They unambiguously reflect a highly dynamical evolution at the footpoints and are seemingly the main energy source for plumes. This suggests a tendency for plumes to be dependent on the occurrence of transients (i.e., jetlets, and PTBPs) resulting from low-rate magnetic reconnection. The decay phase of plumes is characterized by gradual fainting and multiple rejuvenations as a result of the dispersal of the unipolar magnetic concentration and its precipitation into multiple magnetic centers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Unified cohesive zone model (UCZM) for fracturing and fragmenting solids

Here, a Unified Cohesive Zone Model (UCZM), which inherits most of the advantages while overcoming the shortcomings of existing Cohesive Zone Models (CZMs), is proposed. Similar to the traditional extrinsic CZM approach, UCZM dynamically inserts the cohesive elements into the system based on local material states (e.g., stress, strain). However, the transition from continua to discontinua is smoothly achieved, thereby eliminating the “time-discontinuous” issue seen in the extrinsic CZM. Moreover, within the novel UCZM framework, the point of transition from continua to discontinua is controllable through the introduction of crack initialization criteria. As a result, the UCZM allows any material models (e.g., elastic, plastic, damage models) for continuum solids and for discrete fracture behavior to work together. In essence, both an enhanced extrinsic cohesive zone model and an intrinsic cohesive zone model can be represented by the proposed unified model. The proposed UCZM has been verified through different numerical examples. The work demonstrates that the UCZM is a highly effective approach for modeling fracture and fragmentation processes in solids.

42 ENGINEERING↗
DOE OSTI2019

Polyacids as Modulators for the Synthesis of UiO-66

Poly(acrylic acid) (PAA) and poly(vinylbenzoic acid) (PBA) were synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization and used as modulators for the synthesis of the metal–organic framework (MOF) UiO-66 (UiO = University of Oslo). Whereas typical syntheses of UiO-66 require large excesses of acid modulators, such as acetic acid or benzoic acid, to achieve controlled particle size and morphology of the resulting MOF particles, the use of polymerized acids allows for narrow particle size distributions at sub-stoichiometric quantities of modulator. Here, we show using scanning electron microscopy and dynamic light scattering techniques that polyacids can act as alternative modulators for the growth of UiO-66.

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

Aggregation behavior of the surfactant bearing pyrrolidinium head group in the presence of polyacrylic acid

The aggregation characteristics of binary systems based on a novel pyrrolidinium surfactant with the hexadecyl hydrocarbon tail and hydroxyethyl fragment at the nitrogen atom were studied in the presence of polyacrylic acid by a complex of physicochemical methods (tensiometry, conductometry, dynamic light scattering, fluorescence spectroscopy, and spectrophotometry). The formation of surfactant–polyelectrolyte complexes leads to a decrease in the concentration thresholds of aggregation by an order of magnitude to form aggregates ~70 nm in size was established by tensiometry and fluorimetry. The solubilization capacity of the formed mixed aggregates was tested using the Orange OT hydrophobic dye.

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

Microstructural Evolution of Al-1Fe (Weight Percent) Alloy During Accumulative Continuous Extrusion Forming

As a new microstructure refining method, accumulative continuous extrusion forming (ACEF) cannot only refine metal matrix but also refine the phases that exist in it. In order to detect the refinements of grain and second phase during the process, Al-1Fe (wt pct) alloy was processed by ACEF, and the microstructural evolution was analyzed by electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). Results revealed that the average grain size of Al-1Fe (wt pct) alloy decreased from 13 to 1.2 μm, and blocky Al{sub 3}Fe phase with an average length of 300 nm was granulated to Al{sub 3}Fe particle with an average diameter of 200 nm, after one pass of ACEF. Refinement of grain was attributed to continuous dynamic recrystallization (CDRX), and the granulation of Al{sub 3}Fe phase included the spheroidization resulting from deformation heat and the fragmentation caused by the coupling effects of strain and thermal effect. The spheroidization worked in almost the entire deformation process, while the fragmentation required strain accumulation. However, fragmentation contributed more than spheroidization. Al{sub 3}Fe particle stimulated the formation of substructure and retarded the migration of recrystallized grain boundary, but the effect of Al{sub 3}Fe phase on refinement of grain could only be determined by the contrastive investigation of Al-1Fe (wt pct) alloy and pure Al.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Computer simulation of ion channel gating: the M(2) channel of influenza A virus in a lipid bilayer

The transmembrane fragment of the influenza virus M(2) protein forms a homotetrameric channel that transports protons. In this paper, we use molecular dynamics simulations to help elucidate the mechanism of channel gating by four histidines that occlude the channel lumen in the closed state. We test two competing hypotheses. In the "shuttle" mechanism, the delta nitrogen atom on the extracellular side of one histidine is protonated by the incoming proton, and, subsequently, the proton on the epsilon nitrogen atom is released on the opposite side. In the "water-wire" mechanism, the gate opens because of electrostatic repulsion between four simultaneously biprotonated histidines. This allows for proton transport along the water wire that penetrates the gate. For each system, composed of the channel embedded in a hydrated phospholipid bilayer, a 1.3-ns trajectory was obtained. It is found that the states involved in the shuttle mechanism, which contain either single-protonated histidines or a mixture of single-protonated histidines plus one biprotonated residue, are stable during the simulations. Furthermore, the orientations and dynamics of water molecules near the gate are conducive to proton transfer. In contrast, the fully biprotonated state is not stable. Additional simulations show that if only two histidines are biprotonated, the channel deforms but the gate remains closed. These results support the shuttle mechanism but not the gate-opening mechanism of proton gating in M(2).

NASA Center ARC↗
DOE OSTI2016

SynTrack: DNA Assembly Workflow Management (SynTrack) v2.0.1

SynTrack is a dynamic, workflow-driven data management system that tracks the DNA build process: Management of the hierarchical relationships of the DNA fragments; Monitoring of process tasks for the assembly of multiple DNA fragments into final constructs; Creations of vendor order forms with selectable building blocks. Organizing plate layouts barcodes for vendor/pcr/fusion/chewback/bioassay/glycerol/master plate maps (default/condensed); Creating or updating Pre-Assembly/Assembly process workflows with selected building blocks; Generating Echo pooling instructions based on plate maps; Tracking of building block orders, received and final assembled for delivering; Bulk updating of colony or PCR amplification information, fusion PCR and chewback results; Updating with QA/QC outcome with .csv & .xlsx template files; Re-work assembly workflow enabled before and after sequencing validation; and Tracking of plate/well data changes and status updates and reporting of master plate status with QC outcomes.

MENG, XIANWEI↗
DOE OSTI2017

Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra

Molecules often fragment after photoionization in the gas phase. Usually, this process can only be investigated spectroscopically as long as there exists electron correlation between the photofragments. Important parameters, like their kinetic energy after separation, cannot be investigated. We are reporting on a femtosecond time-resolved Auger electron spectroscopy study concerning the photofragmentation dynamics of thymine. We observe the appearance of clearly distinguishable signatures from thymine's neutral photofragment isocyanic acid. Furthermore, we observe a time-dependent shift of its spectrum, which we can attribute to the influence of the charged fragment on the Auger electron. This allows us to map our time-dependent dataset onto the fragmentation coordinate. The time dependence of the shift supports efficient transformation of the excess energy gained from photoionization into kinetic energy of the fragments. Our method is broadly applicable to the investigation of photofragmentation processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n − 1,n) simulations

We design a dynamically weighted state-averaged constrained complete active space self-consistent field (DW-SA-cCASSCF) algorithm to treat electrons or holes moving between n molecular fragments (where n can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider configurations that are mutually single excitations of each other, and we apply a generalized set of constraints to tailor the method for studying charge transfer problems. The constrained optimization problem is efficiently solved using a DIIS-SQP algorithm, thus maintaining computational efficiency. We demonstrate the method for a finite Su–Schrieffer–Heeger chain, successfully reproducing the expected exponential decay of diabatic couplings with distance. When combined with a gradient, the current extension immediately enables efficient nonadiabatic dynamics simulations of complex multi-state charge transfer processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗