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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Preparation and Characterization of Iminodiacetate Group Containing Nonwoven Polyethylene Fabrics and Its Application in Chromium Adsorption

An iminodiacetate (IDA) group containing nonwoven polyethylene (PE) film was prepared by radiation induced graft polymerization of an epoxy group containing monomer, glycidyl methacrylate (GMA) onto nonwoven PE fabric and subsequent chemical modification to IDA group. The effect of solvents (water, methanol, ethanol, isopropyl alcohol and dimethyl sulfoxide) on modification of epoxy group of GMA grafted PE (GMA-g-PE) fabric to IDA group was investigated. Ethanol provided a higher density of IDA group on GMA-g-PE fabric. Fourier transform infrared spectroscopy, scanning electron microscopy, thermogravimetric analysis and dynamic mechanical analysis of IDA-GMA-PE adsorbent, GMA-g-PE fabric and pure PE fabric were studied. The ability of resultant IDA adsorbent to absorb chromium from aqueous medium was evaluated by batch method. The parameters such as feeding chromium concentration, pH of chromium solution and adsorption time of IDA adsorbent were discussed. The obtained results illustrate that the IDA adsorbent could be fruitful to absorb chromium from water. The equilibrium experimental data for the adsorption of chromium on IDA adsorbent fitted Langmuir isotherm model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular Dynamics Simulations of Calcite Fracture in Water

Calcite (CaCO 3 ) is one of the most common minerals in geologic and engineered systems. It is often in contact with aqueous solutions, causing chemically assisted fracture that is critical to understanding the stability of subsurface systems and manmade structures. Calcite fracture was evaluated with reactive molecular dynamics simulations, including the impacts of crack tip geometry (notch), the presence of water, and surface hydroxyl groups. Chemo-mechanical weakening was assessed by comparing the loads where fracture began to propagate. Our analyses show that in the presence of a notch, the load at which crack growth begins is lower, compared to the effect of water or surface hydroxyls. Additionally, the breaking of two adjacent Ca–O bonds is the kinetic limitation for crack initiation, since transiently broken bonds can reform, not resulting in crack growth. In aqueous environments, fresh (not hydroxylated) calcite surfaces exhibited water strengthening. Manual addition of H + and/or OH – species on the (104) calcite surface resulted in chemo-mechanical weakening of calcite by 9%. Achieving full hydroxylation of the calcite surface was thermodynamically and kinetically limited, with only 0.17–0.01 OH/nm 2 surface hydroxylation observed on the (104) surface at the end of the simulations. In conclusion, the limited reactivity of pure water with the calcite surface restricts the chemo-mechanical effects and suggests that reactions between physiosorbed water and localized structural defects may be dominating the chemo-mechanical process in the studies where water weakening has been reported.

Calcite↗
DOE OSTI2024

Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory

Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation. Furthermore, relativistic multireference correlation methods remain a relatively unexplored area, with mixed evidence regarding the improvements brought by perturbative treatments. We report, for the first time, the implementation of state-averaged four-component relativistic multireference perturbation theories to second and third order based on the driven similarity renormalization group (DSRG). With our methods, named 4c-SA-DSRG-MRPT2 and 3, we find that the dynamical correlation included on top of 4c-CASSCF references can significantly improve the spin-orbit splittings in p-block elements and potential energy surfaces when compared to 4c-CASSCF and 4c-CASPT2 results. We further show that 4c-DSRG-MRPT2 and 3 are applicable to these systems over a wide range of the flow parameter, with systematic improvement from second to third order in terms of both improved error statistics and reduced sensitivity with respect to the flow parameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Functionalized Silicon Particles for Enhanced Half- and Full-Cell Cycling of Si-Based Li-Ion Batteries

Vinylene carbonate (VC) and polyethylene oxide (PEO) have been investigated as functional agents that mimic the solid electrolyte interphase (SEI) chemistry of silicon (Si). VC and PEO are known to contribute to the stability of Si-based lithium-ion batteries as an electrolyte additive and as a SEI component, respectively. In this work, covalent surface functionalization was achieved via a facile route, which involves ball-milling the Si particles with sacrificial VC and PEO. Thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), and magic angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy indicate that the additives are strongly bound to Si. In particular, MAS NMR shows Si–R or Si–O–R groups, which confirm functionalization of the Si after milling in VC or PEO. Particle size analysis by dynamic light scattering reveals that the additives facilitate particle size reduction and that the functionalized particles result in more stable dispersions based on zeta potential measurements. Raman mapping of the electrodes fabricated from the VC and PEO-coated active material with a polyacrylic acid (PAA) binder reveals a more homogenous distribution of Si and the carbon conductive additive compared to the electrodes prepared from the neat Si. Furthermore, the VC-milled Si strikingly exhibited the highest capacity in both half- and full-cell configurations, with more than 200 mAh g –1 measured capacity compared to the neat Si in the half-cell format. This is linked to an improved electrode processing based on the Raman and zeta potential measurements as well as a thinner SEI (with more organic components for the functionalized Si relative to the neat Si) based on XPS analysis of the cycled electrodes. In conclusion, the effect of binder was also investigated by comparing PAA with P84 (polyimide type), where an increased capacity is observed in the latter case.

25 ENERGY STORAGE↗
DOE OSTI2012

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties.

Interest in microporous materials has risen in recent years, as they offer a confined environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (C-S-H) gel, the main component of cement, presents a layered structure with sub-nanometer-size disordered pores filled with water and cations. The size of the pores and the hydrophilicity of the environment make C-S-H gel an excellent system to study the possibility of confined water reactions. To investigate it, we have performed molecular dynamics simulations using the ReaxFF force field. The results show that water does dissociate to form hydroxyl groups. We have analyzed the water dissociation mechanism, as well as the changes in the structure and water affinity of the C-S-H matrix and water polarization, comparing the results with the behavior of water in a defective zeolite. Finally, we establish a relationship between water dissociation in C-S-H gel and the increase of hardness due to a transformation from a two- to a three-dimensional structure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Second Coordination Sphere Effects in an Evolved Ru Complex Based on Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis

A new Ru complex containing the deprotonated 2,2':6',2"-terpyridine-6,6"-diphosphonic acid (H 4 tPa) and pyridine (py) of general formula [Ru II (H 3 tPa-κ-N 3 O)(py) 2 ] + , 2 + , has been prepared and thoroughly characterized by means of spectroscopic and electrochemical techniques, X-ray diffraction analysis, and density functional theory (DFT) calculations. Complex 2 + presents a dynamic behavior in the solution that involves the synchronous coordination and the decoordination of the dangling phosphonic groups of the tPa 4– ligand. Yet, at oxidation state IV, complex 2 + becomes seven coordinated with the two phosphonic groups now bonded to the metal center. Further, at this oxidation state at neutral and basic pH, the Ru complex undergoes the coordination of an exogenous OH – group from the solvent that leads to an intramolecular aromatic O atom insertion into the CH bond of one of the pyridyl groups, forming the corresponding phenoxo-phosphonate Ru complex [Ru III (tPaO-κ-N 2 O P O C )(py) 2 ] 2– , 4 2– , where tPaO 5– is the 3-(hydroxo-[2,2':6',2"-terpyridine]-6,6"-diyl)bis(phosphonate) ligand. This new in situ generated Ru complex, 4 2– , has been isolated and spectroscopically and electrochemically characterized. In addition, a crystal structure has been also obtained using single-crystal X-ray diffraction techniques. Complex 4 2– turns out to be an exceptional water oxidation catalyst achieving record maximum turnover frequencies (TOF max ) on the order of 16 000 s –1 . A mechanistic analysis complemented with DFT calculations has further been carried out, showing the critical role of intramolecular second coordination sphere effects exerted by the phosphonate groups in lowering the activation energy at the rate-determining step.

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

Time-dependent quantum chemistry of laser driven many-electron molecules

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied to calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

THE ASSEMBLY OF THE RED SEQUENCE AT z {approx} 1: THE COLOR AND SPECTRAL PROPERTIES OF GALAXIES IN THE Cl1604 SUPERCLUSTER

We investigate the properties of the 525 spectroscopically confirmed members of the Cl1604 supercluster at z {approx} 0.9 as part of the Observations of Redshift Evolution in Large Scale Environments survey. In particular, we focus on the photometric, stellar mass, morphological, and spectral properties of the 305 member galaxies of the eight clusters and groups that comprise the Cl1604 supercluster. Using an extensive Keck Low-Resolution Imaging Spectrometer (LRIS)/DEep Imaging Multi-Object Spectrograph (DEIMOS) spectroscopic database in conjunction with ten-band ground-based, Spitzer, and Hubble Space Telescope imaging, we investigate the buildup of the red sequence in groups and clusters at high redshift. Nearly all of the brightest and most massive red-sequence galaxies present in the supercluster environment are found to lie within the bounds of the cluster and group systems, with a surprisingly large number of such galaxies present in low-mass group systems. Despite the prevalence of these red-sequence galaxies, we find that the average cluster galaxy has a spectrum indicative of a star-forming galaxy, with a star formation rate between those of z {approx} 1 field galaxies and moderate-redshift cluster galaxies. The average group galaxy is even more active, exhibiting spectral properties indicative of a starburst. The presence of massive, red galaxies and the high fraction of starbursting galaxies present in the group environment suggest that significant processing is occurring in group environments at z {approx} 1 and earlier. There is a deficit of low-luminosity red-sequence galaxies in all Cl1604 clusters and groups, suggesting that such galaxies transition to the red sequence at later times. Extremely massive ({approx}10{sup 12} M{sub sun}) red-sequence galaxies routinely observed in rich clusters at z {approx} 0 are also absent from the Cl1604 clusters and groups. We suggest that such galaxies form at later times through merging processes. There are significant populations of transition galaxies at intermediate stellar masses (log(M{sub *})=10.25-10.75) present in the group and cluster environments, suggesting that this range is important for the buildup of the red-sequence mass function at z {approx} 1. Through a comparison of the transitional populations present in the Cl1604 cluster and group systems, we find evidence that massive blue-cloud galaxies are quenched earliest in the most dynamically relaxed systems and at progressively later times in dynamically unrelaxed systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ASTEROID FAMILY IDENTIFICATION USING THE HIERARCHICAL CLUSTERING METHOD AND WISE/NEOWISE PHYSICAL PROPERTIES

Using albedos from WISE/NEOWISE to separate distinct albedo groups within the Main Belt asteroids, we apply the Hierarchical Clustering Method to these subpopulations and identify dynamically associated clusters of asteroids. While this survey is limited to the {approx}35% of known Main Belt asteroids that were detected by NEOWISE, we present the families linked from these objects as higher confidence associations than can be obtained from dynamical linking alone. We find that over one-third of the observed population of the Main Belt is represented in the high-confidence cores of dynamical families. The albedo distribution of family members differs significantly from the albedo distribution of background objects in the same region of the Main Belt; however, interpretation of this effect is complicated by the incomplete identification of lower-confidence family members. In total we link 38,298 asteroids into 76 distinct families. This work represents a critical step necessary to debias the albedo and size distributions of asteroids in the Main Belt and understand the formation and history of small bodies in our solar system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

THE ALBEDO-COLOR DIVERSITY OF TRANSNEPTUNIAN OBJECTS

We analyze albedo data obtained using the Herschel Space Observatory that reveal the existence of two distinct types of surface among midsized trans-Neptunian objects. A color-albedo diagram shows two large clusters of objects, one redder and higher albedo and another darker and more neutrally colored. Crucially, all objects in our sample located in dynamically stable orbits within the classical Kuiper Belt region and beyond are confined to the bright red group, implying a compositional link. Those objects are believed to have formed further from the Sun than the dark neutral bodies. This color-albedo separation is evidence for a compositional discontinuity in the young solar system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Surface hydration amplifies single-well protein atom diffusion propagating into the macromolecular core

The effect of surface hydration water on internal protein motion is of fundamental interest in molecular biophysics. Here, by decomposing the picosecond to nanosecond atomic motion in molecular dynamics simulations of lysozyme at different hydration levels into three components localized single-well diffusion, methyl group rotation, and nonmethyl jumps we show that the effect of surface hydration is mainly to increase the volume of the localized single-well diffusion. As a result, these diffusive motions are coupled in such a way that the hydration effect propagates from the protein surface into the dry core.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Ab Initio Treatment of Collective Correlations and the Neutrinoless Double Beta Decay of 48 Ca

Working with Hamiltonians from chiral effective field theory, we develop a novel framework for describing arbitrary deformed medium-mass nuclei by combining the in-medium similarity renormalization group with the generator coordinate method. The approach leverages the ability of the first method to capture dynamic correlations and the second to include collective correlations without violating symmetries. In this work, we use our scheme to compute the matrix element that governs the neutrinoless double beta decay of 48 Ca to 48 Ti, and find it to have the value 0.61, near or below the predictions of most phenomenological methods. The result opens the door to ab initio calculations of the matrix elements for the decay of heavier nuclei such as 76 Ge, 130 Te, and 136 Xe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Structures of three polycystic kidney disease-like domains from Clostridium histolyticum collagenases ColG and ColH

Clostridium histolyticum collagenases ColG and ColH are segmental enzymes that are thought to be activated by Ca 2+ -triggered domain reorientation to cause extensive tissue destruction. The collagenases consist of a collagenase module (s1), a variable number of polycystic kidney disease-like (PKD-like) domains (s2a and s2b in ColH and s2 in ColG) and a variable number of collagen-binding domains (s3 in ColH and s3a and s3b in ColG). The X-ray crystal structures of Ca 2+ -bound holo s2b (1.4 Å resolution, R = 15.0%, R free = 19.1%) and holo s2a (1.9 Å resolution, R = 16.3%, R free = 20.7%), as well as of Ca 2+ -free apo s2a (1.8 Å resolution, R = 20.7%, R free = 27.2%) and two new forms of N-terminally truncated apo s2 (1.4 Å resolution, R = 16.9%, R free = 21.2%; 1.6 Å resolution, R = 16.2%, R free = 19.2%), are reported. The structurally similar PKD-like domains resemble the V-set Ig fold. In addition to a conserved β-bulge, the PKD-like domains feature a second bulge that also changes the allegiance of the subsequent β-strand. This β-bulge and the genesis of a Ca 2+ pocket in the archaeal PKD-like domain suggest a close kinship between bacterial and archaeal PKD-like domains. Different surface properties and indications of different dynamics suggest unique roles for the PKD-like domains in ColG and in ColH. Surface aromatic residues found on ColH s2a-s2b, but not on ColG s2, may provide the weak interaction in the biphasic collagen-binding mode previously found in s2b-s3. B -factor analyses suggest that in the presence of Ca 2+ the midsection of s2 becomes more flexible but the midsections of s2a and s2b stay rigid. The different surface properties and dynamics of the domains suggest that the PKD-like domains of M9B bacterial collagenase can be grouped into either a ColG subset or a ColH subset. The conserved properties of PKD-like domains in ColG and in ColH include Ca 2+ binding. Conserved residues not only interact with Ca 2+ , but also position the Ca 2+ -interacting water molecule. Ca 2+ aligns the N-terminal linker approximately parallel to the major axis of the domain. Ca 2+ binding also increases stability against heat and guanidine hydrochloride, and may improve the longevity in the extracellular matrix. The results of this study will further assist in developing collagen-targeting vehicles for various signal molecules.

Bauer, Ryan↗
DOE OSTI2020

Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces

The properties of water on both molecular and macroscopic surfaces critically influence a wide range of physical behaviors, with applications spanning from membrane science to catalysis to protein engineering. Yet, our current understanding of water interfacing molecular and material surfaces is incomplete, in part because measurement of water structure and molecular-scale properties challenges even the most advanced experimental characterization techniques and computational approaches. This review highlights progress in the ongoing development of tools working to answer fundamental questions on the principles that govern the interactions between water and surfaces. One outstanding and critical question is what universal molecular signatures capture the hydrophobicity of different surfaces in an operationally meaningful way, since traditional macroscopic hydrophobicity measures like contact angles fail to capture even basic properties of molecular or extended surfaces with any heterogeneity at the nanometer length scale. Resolving this grand challenge will require close interactions between state-of-the-art experiments, simulations, and theory, spanning research groups and using agreed-upon model systems, to synthesize an integrated knowledge of solvation water structure, dynamics, and thermodynamics.

catalysis (heterogeneous)↗
DOE OSTI2017

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach

Thermostatically Controlled Loads (TCL), e.g. air-conditioners and heaters, are by far the most wide-spread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control of temperature - changing from on to off , and vice versa, depending on temperature. Aggregation of a large group of similar devices into a statistical ensemble is considered, where the devices operate following the same dynamics subject to stochastic perturbations and randomized, Poisson on/off switching policy. We analyze, using theoretical and computational tools of statistical physics, how the ensemble relaxes to a stationary distribution and establish relation between the re- laxation and statistics of the probability flux, associated with devices' cycling in the mixed (discrete, switch on/off , and continuous, temperature) phase space. This allowed us to derive and analyze spec- trum of the non-equilibrium (detailed balance broken) statistical system. and uncover how switching policy affects oscillatory trend and speed of the relaxation. Relaxation of the ensemble is of a practical interest because it describes how the ensemble recovers from significant perturbations, e.g. forceful temporary switching o aimed at utilizing flexibility of the ensemble in providing "demand response" services relieving consumption temporarily to balance larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Ultrafast Processes in Atoms and Molecules: Integrated treatment of electronic and nuclear motion in ultrashort XUV pulses

This project made use of Multiconfiguration Time-Dependent Hartree-Fock method developed earlier in the McCurdy group in a series of novel applications of the method to ultrafast spectroscopic processes. MCTDHF treats the dynamics of a molecule or atom under the influence of an external field in manner that has all electrons active. That property distinguishes this method from the more popular (and much less computationally demanding) approaches for treating the electron dynamics of atoms and molecules in fields, such as the time-dependent “Configuration Interaction Singles” approximation or approaches that limit the treatment to either one or two-electron models.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Final technical report for DE-FG02-06ER54871 Multi-Machine Validation of Fluid and Gyrokinetic Turbulence Models

This final report for the DE-FG02-06ER54871 “Multi-Machine Validation of Fluid and Gyrokinetic Turbulence Models” award (previously titled “Validation of Plasma Turbulence Models” during 2006-2010) documents accomplishments made over the full funding period of 6/1/2006 – 5/31/2018. The accomplishments can be broadly divided into two groups. First are integrated experimental and computational studies of fundamental drift-wave turbulence and shear flow dynamics, carried out using the Controlled Shear Decorrelation Experiment (CSDX) linear plasma experiment at UCSD and various fluid-based simulation models. The second set of accomplishments relates to validation studies of gyrokinetic and gyrofluid turbulence models of core tokamak turbulence, generally using data from the DIII-D tokamak operated by General Atomics. A number of results bridge these areas, such as investigations into bispectral energy transfer and shear flow generation at L-H transitions, carried out on a number of different experimental platforms. Some of the key accomplishments supported by this work include (1) the first experimental observations of nonlinear shear flow generation by drift-wave turbulence in a magnetized plasma, (2) detailed documentation of nonlinear interactions and energy transfer between drift-waves and zonal flows in both linear devices and tokamaks, (3) experimental and numerical investigations of parallel boundary condition effects on resistive drift-wave turbulence, (4) pioneering development of synthetic diagnostics for core tokamak turbulence validation studies, along with a system of validation metrics, and (5) extensive investigation of the fidelity of gyrokinetic and gyrofluid turbulent transport models in tokamaks which have significantly advanced our understanding of where these models can (and can not) reproduce experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2000

Do-It-Yourself: A Special Library's Approach to Creating Dynamic Web Pages Using Commercial Off-The-Shelf Applications

Many librarians may feel that dynamic Web pages are out of their reach, financially and technically. Yet we are reminded in library and Web design literature that static home pages are a thing of the past. This paper describes how librarians at the Institute for Defense Analyses (IDA) library developed a database-driven, dynamic intranet site using commercial off-the-shelf applications. Administrative issues include surveying a library users group for interest and needs evaluation; outlining metadata elements; and, committing resources from managing time to populate the database and training in Microsoft FrontPage and Web-to-database design. Technical issues covered include Microsoft Access database fundamentals, lessons learned in the Web-to-database process (including setting up Database Source Names (DSNs), redesigning queries to accommodate the Web interface, and understanding Access 97 query language vs. Standard Query Language (SQL)). This paper also offers tips on editing Active Server Pages (ASP) scripting to create desired results. A how-to annotated resource list closes out the paper.

Relational databases↗