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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Skeletal Dysplasia Mutations Effect on Human Filamins’ Structure and Mechanosensing

Cells’ ability to sense mechanical cues in their environment is crucial for fundamental cellular processes, leading defects in mechanosensing to be linked to many diseases. The actin cross-linking protein Filamin has an important role in the conversion of mechanical forces into biochemical signals. Here, we reveal how mutations in Filamin genes known to cause Larsen syndrome and Frontometaphyseal dysplasia can affect the structure and therefore function of Filamin domains 16 and 17. Employing X-ray crystallography, the structure of these domains was first solved for the human Filamin B. The interaction seen between domains 16 and 17 is broken by shear force as revealed by steered molecular dynamics simulations. The effects of skeletal dysplasia associated mutations of the structure and mechanosensing properties of Filamin were studied by combining various experimental and theoretical techniques. The results showed that Larsen syndrome associated mutations destabilize or even unfold domain 17. Interestingly, those Filamin functions that are mediated via domain 17 interactions with other proteins are not necessarily affected as strongly interacting peptide binding to mutated domain 17 induces at least partial domain folding. Mutation associated to Frontometaphyseal dysplasia, in turn, transforms 16–17 fragment from compact to an elongated form destroying the force-regulated domain pair.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Signatures of a conical intersection in photofragment distributions and absorption spectra: Photodissociation in the Hartley band of ozone

Photodissociation of ozone in the near UV is studied quantum mechanically in two excited electronic states coupled at a conical intersection located outside the Franck-Condon zone. The calculations, performed using recent ab initio PESs, provide an accurate description of the photodissociation dynamics across the Hartley/Huggins absorption bands. The observed photofragment distributions are reproduced in the two electronic dissociation channels. The room temperature absorption spectrum, constructed as a Boltzmann average of many absorption spectra of rotationally excited parent ozone, agrees with experiment in terms of widths and intensities of diffuse structures. The exit channel conical intersection contributes to the coherent broadening of the absorption spectrum and directly affects the product vibrational and translational distributions. The photon energy dependences of these distributions are strikingly different for fragments created along the adiabatic and the diabatic paths through the intersection. They can be used to reverse engineer the most probable geometry of the non-adiabatic transition. The angular distributions, quantified in terms of the anisotropy parameter β, are substantially different in the two channels due to a strong anticorrelation between β and the rotational angular momentum of the fragment O{sub 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Real-time visualization of dynamic particle contact failures

Granular materials are widely used to resist impact and blast. Under these dynamic loadings, the constituent particles in the granular system fracture. To study the fracture mechanisms in brittle particles under dynamic compressive loading, a high speed X-ray phase contrast imaging setup was synchronized with a Kolsky bar apparatus. Controlled compressive loading was applied on two contacting particles using the Kolsky bar apparatus and fracture process was captured using the high speed X-ray imaging setup. Five different particles were investigated: soda-lime glass, polycrystalline silica (silicon dioxide), polycrystalline silicon, barium titanate glass, and yttrium stabilized zirconia. For both soda lime glass and polycrystalline silica particles, one of the particles fragmented explosively, thus breaking into many small pieces. For Silicon and barium titanate glass particles, a finite number of cracks were observed in one of the particles causing it to fracture. For yttrium stabilized zirconia particles, a single meridonial crack developed in one of the particles, breaking it into two parts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparing Zwitterionic and PEG Exteriors of Polyelectrolyte Complex Micelles

A series of model polyelectrolyte complex micelles (PCMs) was prepared to investigate the consequences of neutral and zwitterionic chemistries and distinct charged cores on the size and stability of nanocarriers. Using aqueous reversible addition-fragmentation chain transfer (RAFT) polymerization, we synthesized a well-defined diblock polyelectrolyte system, poly(2-methacryloyloxyethyl phosphorylcholine methacrylate)-block-poly((vinylbenzyl) trimethylammonium) (PMPC-PVBTMA), at various neutral and charged block lengths to compare directly against PCM structure–property relationships centered on poly(ethylene glycol)-block-poly((vinylbenzyl) trimethylammonium) (PEG-PVBTMA) and poly(ethylene glycol)-block-poly(l-lysine) (PEG-PLK). After complexation with a common polyanion, poly(sodium acrylate), the resulting PCMs were characterized by dynamic light scattering (DLS) and small angle X-ray scattering (SAXS). We observed uniform assemblies of spherical micelles with a diameter ~1.5–2× larger when PMPC-PVBTMA was used compared to PEG-PLK and PEG-PVBTMA via SAXS and DLS. In addition, PEG-PLK PCMs proved most resistant to dissolution by both monovalent and divalent salt, followed by PEG-PVBTMA then PMPC-PVBTMA. All micelle systems were serum stable in 100% fetal bovine serum over the course of 8 h by time-resolved DLS, demonstrating minimal interactions with serum proteins and potential as in vivo drug delivery vehicles. This thorough study of the synthesis, assembly, and characterization of zwitterionic polymers in PCMs advances the design space for charge-driven micelle assemblies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

Databases of sooting indices, based on measuring some aspect of sooting behavior in a standardized combustion environment, are useful in providing information on the comparative sooting tendencies of different fuels or pure compounds. However, newer biofuels have varied chemical structures including both aromatic and oxygenated functional groups, which expands the chemical space of relevant compounds. In this work, we propose a unified sooting tendency database for pure compounds, including both regular and oxygenated hydrocarbons, which is based on combining two disparate databases of yield-based sooting tendency measurements in the literature. Unification of the different databases was made possible by leveraging the greater dynamic range of the color ratio pyrometry soot diagnostic. This unified database contains a substantial number of pure compounds (≥ 400 total) from multiple categories of hydrocarbons important in modern fuels and establishes the sooting tendencies of aromatic and oxygenated hydrocarbons on the same numeric scale for the first time. Then, using this unified sooting tendency database, we have developed a predictive model for sooting behavior applicable to a broad range of hydrocarbons and oxygenated hydrocarbons. The model decomposes each compound into single-carbon fragments and assigns a sooting tendency contribution to each fragment based on regression against the unified database. The model’s predictive accuracy (as demonstrated by leave-one-out cross-validation) is comparable to a previously developed, more detailed predictive model. The fitted model provides insight into the effects of chemical structure on soot formation, and cases where its predictions fail reveal the presence of more complicated kinetic sooting mechanisms. Our work will therefore enable the rational design of low-sooting fuel blends from a wide range of feedstocks and chemical functionalities.

09 BIOMASS FUELS↗
DOE OSTI2020

Consequences of 131 I Transmutation in Gas Phase Radioiodine Molecules and Adsorbed on Graphite Surface

In the case of nuclear power plant accidents, several radionuclides are being dispersed into the environment. In particular, the release of radioiodine 131 I represents a major health concern because of its absorption by the thyroid gland. To reduce the release of 131 I into the environment, capture materials, such as activated carbon, provide a mean to efficiently retain radioiodine-bound molecular species. Here, we use ab initio molecular dynamic calculations to investigate the effects of 131 I radioactive decay on the molecular stability of I 2 , acid iodine (HI, HIO, HIO 2 , and HIO 3 ), and methyl-iodine species in both gas phase and adsorbed on graphite. In gas phase, we found that I 2 is the least resistant to 131 I transmutation, followed by the HIO x family of molecules, then HI and CH 3 I which are the most resistant. However, the graphite surface is found to greatly favorize the fragmentation of adsorbed molecular species. While the identification of gas phase fragments can offer new chemical route to consider in chemical kinetics models, the formation reactive fragment products at the graphite surface can favorize their reaction with surface carbon atoms which overtime could reduce the number of adsorption sites of capture materials available, and hence, impacting their capture capability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

ALMA Observations of Circumnuclear Disks in Early-type Galaxies: {sup 12}CO(2−1) and Continuum Properties

We present results from an Atacama Large Millimeter/submillimeter Array (ALMA) Cycle 2 program to map CO(2−1) emission in nearby early-type galaxies (ETGs) that host circumnuclear gas disks. We obtained ∼0.″3 resolution Band 6 observations of seven ETGs selected on the basis of dust disks in Hubble Space Telescope images. We detect CO emission in five at high signal-to-noise ratio with the remaining two only faintly detected. All CO emission is coincident with the dust and is in dynamically cold rotation. Four ETGs show evidence of rapid central rotation; these are prime candidates for higher-resolution ALMA observations to measure the black hole masses. In this paper, we focus on the molecular gas and continuum properties. Total gas masses and H{sub 2} column densities for our five CO-bright galaxies are on average ∼10{sup 8} M {sub ☉} and ∼10{sup 22.5} cm{sup −2} over the ∼kpc-scale disks, and analysis suggests that these disks are stabilized against gravitational fragmentation. The continuum emission of all seven galaxies is dominated by a central unresolved source, and in five we also detect a spatially extended component. The ∼230 GHz nuclear continua are modeled as power laws ranging from S{sub ν}∼ν{sup −0.4} to ν{sup 1.6} within the observed frequency band. The extended continuum profiles of the two radio-bright (and CO-faint) galaxies are roughly aligned with their radio jet and suggest resolved synchrotron jets. The extended continua of the CO-bright disks are coincident with optically thick dust absorption and have spectral slopes that are consistent with thermal dust emission.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Impact cratering and spall failure at gabbro

Both hypervelocity impact and dynamic spall experiments were carried out on a series of well-indurated samples of gabbro. The impact experiments carried out with 0.04 to 0.2g, 5-6 km/sec projectiles produced deci-centimeter-sized craters and demonstrated crater efficiencies of 6/10 to the - 9 g/erg, and order of magnitude greater than in metal and some two to three times that of previous experiments on less strong igneous rocks. Most of the crater volume (some 60 to 80%) is due to spall failure. Distribution of cumulative fragment number, as a function of mass of fragments with masses greater than 0.1 gram yield values of b = d(log10N sub f)dlog10(m)of -0.5 to -0.6, where N sub f is the cumulate number of fragments and m is the mass of fragments. These values are in agreement or slightly higher than those obtained for less strong rocks and indicate that a large fraction of the ejectra resides in a few large fragments.

Lange, M. A.↗
NASA NTRS1989

Protostellar formation in rotating interstellar clouds. VIII - Inner core formation

The results are presented of a variety of spherically symmetric one-dimensional (1D) calculations intended to determine the robustness of the dynamical hiccup phenomenon in protostellar cores. The 1D models show that the phenomenon is relatively insensitive to changes in the equations of state, numerical resolution, initial density and temperature, and the radiative transfer approximation. In 1D, the hiccup results in an explosive destruction of the entire inner protostellar core. Inner core formation is studied with a sequence of three-dimensional models which show that rapid inner core rotation stabilizes the hiccup instability. Instead, the inner core becomes quite flat and undergoes a cycle of binary fragmentation, binary decay into a single object surrounded by a bar, breakup of the bar into a binary, etc. When lesser amounts of rotation are involved, the inner core does hiccup somewhat, but mass is ejected in only a few directions, leading to several broad streams of ejecta.

Boss, Alan P.↗
DOE OSTI2025

Imaging transient molecular configurations in UV-excited diiodomethane

Femtosecond structural dynamics of diiodomethane (CH 2 I 2 ) triggered by ultraviolet (UV) photoabsorption at 290 and 330 nm are studied using time-resolved coincident Coulomb explosion imaging driven by a near-infrared probe pulse. Here, we map the dominant single-photon process, the cleavage of the carbon–iodine bond producing rotationally excited CH 2 I radical, identify the contributions of the three-body (CH 2 + I + I) dissociation and molecular iodine formation channels, which are primarily driven by the absorption of more than one UV photon, and demonstrate the existence of a weak reaction pathway involving the formation of short-lived transient species resembling iso-CH 2 I 2 -like geometries with a slightly shorter I–I separation compared to the ground-state CH 2 I 2 . These transient molecular configurations, which can be separated from the other channels by applying a set of conditions on the correlated momenta of three ionic fragments, are formed within ∼100 fs after the initial photoexcitation and decay within the next 100 fs.

Atomic and molecular processes↗
DOE OSTI2015

Analysis of elastic scattering and breakup of {sup 11}li in collisions with protons using a dynamical two-cluster model

The {sup 11}Li scattering and breakup on protons is considered under the assumption that the {sup 11}Li nucleus consists of two interacting clusters, which are a c = {sup 9}Li core and a h = 2n dineutron halo. The single-particle density of the {sup 11}Li nucleus, amicroscopic optical potential, and the cross section for {sup 11}Li+p scattering for various choices of cluster shape are obtained and analyzed by folding the density distribution for either cluster with the probability density for the relative motion of two clusters. A comparison with experimental data of the scattering cross section at low, 60–75 MeV, and intermediate, 700 MeV, energies is performed. The momentum distribution of c fragments upon {sup 11}Li breakup is calculated and studied with a help of the obtained p + c and p + h microscopic optical potentials.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?: Adaptive QM/MM

Adaptive quantum-mechanics/molecular-mechanics (QM/MM) methods feature on-the-fly reclassification of atoms as QM or MM during a molecular dynamics(MD) simulation, allowing the location and contents of the QM subsystem to be dynamically updated as needed. Such flexibility is a distinct advantage over conventional QM/MM, where a ‘static’ boundary is retained between the QM and MM subsystems. The ‘dynamic’ boundary in adaptive QM/MM allows a finite-size QM to sustain simulations with an arbitrary length of time. Here, to ensure smooth transitions between QM and MM, the energy or forces are interpolated.Special treatments are applied so that artifacts are eliminated or minimized.Recent developments have shed light on the relationship between the adaptive algorithms that describe Hamiltonian and non-Hamiltonian systems. Originally developed to model an ion solvated in bulk solvent, adaptive QM/MM has been enhanced in many aspects, including the treatment of molecular fragments in macromolecules, monitoring molecules entering/leaving binding sites, and tracking proton transfer via the Grotthuss mechanism. Because the size of the QM region can be set as small as possible in adaptive QM/MM, the computational costs can be kept low. Small QM subsystems also facilitate the utilization of high-level QM theory and long simulation time, which can potentially lead to new insights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ejecta transport, breakup and conversion

Here, we report experimental results from an initial study of reactive and nonreactive metal fragments—ejecta—transporting in vacuum, and in reactive and nonreactive gases. We postulate that reactive metal fragments ejected into a reactive gas, such as H 2 , will break up into smaller fragments in situations where they are otherwise hydrodynamically stable in a nonreactive gas such as He. To evaluate the hypothesis we machined periodic perturbations onto thin Ce and Zn coupons and then explosively shocked them to eject hot, micron-scale fragments from the perturbations. The ejecta masses were diagnosed with piezoelectric pressure transducers, and their transport in H 2 and He was imaged with visible and infrared (IR) cameras. Because Ce + H 2 → CeH 2 + ΔH, where ΔH is the enthalpy of formation, an observed increase of the relative IR (radiance) temperature T R between the Ce–H 2 and Ce–He gas systems can be used to estimate the amount of Ce that converts to CeH 2 . As a result, the experiments sought to determine whether dynamic chemical effects should be included in ejecta-transport models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Systematic study of the validity of the eikonal model including uncertainties

Nuclear reactions at intermediate beam energies are often interpreted using the eikonal model. In the analysis of complex reaction probes, where few-body reaction methods are needed, the eikonal method may be used as an efficient way for describing the fragment-target reaction process. In this work, we perform a systematic study to test the validity of the eikonal approximation for nucleon-nucleus reactions. We also quantify uncertainties due to the nucleon optical potential on reaction observables. We inspect the validity of the eikonal model and its semiclassical correction by comparing it to exact solutions (obtained from solving the optical-model equation with a finite-differences method) for a wide range of reactions. We also study the effect of relativistic corrections, both kinematic and dynamic, by effectively incorporating the relativistic effects at intermediate energies. The uncertainties from a Bayesian global optical potential (KDUQ) are propagated to the observables of interest. Our study includes neutron and proton reactions on 27 Al , 40 Ca , 90 Zr , and 208 Pb , for a wide range of energies 𝐸 lab = 0–400 MeV. We calculate neutron-total cross sections (elastic and reactions) as well as proton-absorption cross sections as a function of beam energy, using the eikonal model, the eikonal model with a semiclassical correction, and the exact solution. Here, we also compute angular distributions for the methods above. Our results show that for the proton-absorption cross section, the eikonal model can be used down to around 60 MeV and the semiclassical correction extends its use to 30 MeV. However, the validity of the eikonal model for the neutron-total cross section only goes down to ≈120 MeV, a range extended to ≈ 50 MeV when using the semiclassical correction. We find the semiclassical correction to the eikonal model to be less effective in describing the angular distributions. The 1⁢𝜎 uncertainty intervals on the observables we studied is less than 5% for most of the energies considered, but increases rapidly for higher energies, namely energies outside the range of KDUQ (𝐸 lab > 200MeV).

Cluster models↗
NASA NTRS1984

Impact cratering and spall failure of gabbro

Both hypervelocity impact and dynamic spall experiments were carried out on a series of well-indurated samples of gabbro. The impact experiments carried out with 0.04 to 0.2 g, 5-6 km/sec projectiles produced deci-centimeter-sized craters and demonstrated crater efficiencies of 6/10 to the -9 g/erg, and order of magnitude greater than in metal and some two to three times that of previous experiments on less strong igneous rocks. Most of the crater volume (some 60 to 80 percent) is due to spall failure. Distribution of cumulative fragment number, as a function of mass of fragments with masses greater than 0.1 gram yield values of b = d(log10N sub f)dlog10(m) of -0.5 to -0.6, where N sub f is the cumulate number of fragments and m is the mass of fragments. These values are in agreement or slightly higher than those obtained for less strong rocks and indicate that a large fraction of the ejecta resides in a few large fragments.

Lange, M. A.↗
DOE OSTI2015

Magnetic fields and galactic star formation rates

The regulation of galactic-scale star formation rates (SFRs) is a basic problem for theories of galaxy formation and evolution: which processes are responsible for making observed star formation rates so inefficient compared to maximal rates of gas content divided by dynamical timescale? Here we study the effect of magnetic fields of different strengths on the evolution of giant molecular clouds (GMCs) within a kiloparsec patch of a disk galaxy and resolving scales down to ≃0.5 pc. Including an empirically motivated prescription for star formation from dense gas (n{sub H}>10{sup 5} cm{sup −3}) at an efficiency of 2% per local free-fall time, we derive the amount of suppression of star formation by magnetic fields compared to the nonmagnetized case. We find GMC fragmentation, dense clump formation, and SFR can be significantly affected by the inclusion of magnetic fields, especially in our strongest investigated B-field case of 80 μG. However, our chosen kiloparsec-scale region, extracted from a global galaxy simulation, happens to contain a starbursting cloud complex that is only modestly affected by these magnetic fields and likely requires internal star formation feedback to regulate its SFR.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Structural underpinnings of Ric8A function as a G-protein α-subunit chaperone and guanine-nucleotide exchange factor

Resistance to inhibitors of cholinesterase 8A (Ric8A) is an essential regulator of G protein α-subunits (Gα), acting as a guanine nucleotide exchange factor and a chaperone. We report two crystal structures of Ric8A, one in the apo form and the other in complex with a tagged C-terminal fragment of Gα. These structures reveal two principal domains of Ric8A: an armadillo-fold core and a flexible C-terminal tail. Additionally, they show that the Gα C-terminus binds to a highly-conserved patch on the concave surface of the Ric8A armadillo-domain, with selectivity determinants residing in the Gα sequence. Biochemical analysis shows that the Ric8A C-terminal tail is critical for its stability and function. A model of the Ric8A/Gα complex derived from crosslinking mass spectrometry and molecular dynamics simulations suggests that the Ric8A C-terminal tail helps organize the GTP-binding site of Gα. This study lays the groundwork for understanding Ric8A function at the molecular level.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Heavy ion linear accelerator for radiation damage studies of materials

A new eXtreme MATerial (XMAT) research facility is being proposed at Argonne National Laboratory to enable rapid in situ mesoscale bulk analysis of ion radiation damage in advanced materials and nuclear fuels. This facility combines a new heavy-ion accelerator with the existing high-energy X-ray analysis capability of the Argonne Advanced Photon Source. The heavy-ion accelerator and target complex will enable experimenters to emulate the environment of a nuclear reactor making possible the study of fission fragment damage in materials. Material scientists will be able to use the measured material parameters to validate computer simulation codes and extrapolate the response of the material in a nuclear reactor environment. Utilizing a new heavy-ion accelerator will provide the appropriate energies and intensities to study these effects with beam intensities which allow experiments to run over hours or days instead of years. The XMAT facility will use a CW heavy-ion accelerator capable of providing beams of any stable isotope with adjustable energy up to 1.2 MeV/u for 238 U 50+ and 1.7 MeV for protons. This energy is crucial to the design since it well mimics fission fragments that provide the major portion of the damage in nuclear fuels. The energy also allows damage to be created far from the surface of the material allowing bulk radiation damage effects to be investigated. Furthermore, the XMAT ion linac includes an electron cyclotron resonance ion source, a normal-conducting radio-frequency quadrupole and four normal-conducting multi-gap quarter-wave resonators operating at 60.625 MHz. This paper presents the 3D multi-physics design and analysis of the accelerating structures and beam dynamics studies of the linac.

47 OTHER INSTRUMENTATION↗