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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Tuning the Stability of Organic Active Materials for Nonaqueous Redox Flow Batteries via Reversible, Electrochemically Mediated Li + Coordination

We describe an electrochemically mediated interaction between Li+ and a promising active material for nonaqueous redox flow batteries (RFBs), 1,2,3,4-tetrahydro-6,7-dimethoxy-1,1,4,4-tetramethylnaphthalene (TDT), and the impact of this structural interaction on material stability during voltammetric cycling. TDT could be an advantageous organic positive electrolyte material for nonaqueous RFBs due to its high oxidation potential, 4.21 V vs Li/Li + , and solubility of at least 1.0 M in select electrolytes. Although results from voltammetry suggest TDT displays Nernstian reversibility in many nonaqueous electrolyte solutions, bulk electrolysis reveals significant degradation in all electrolytes studied, the extent of which depends on the electrolyte solution composition. Results of subtractively normalized in situ Fourier transform infrared spectroscopy (SNIFTIRS) confirm that TDT undergoes reversible structural changes during cyclic voltammetry in propylene carbonate and 1,2-dimethoxyethane solutions containing Li + electrolytes, but irreversible degradation occurs when tetrabutylammonium (TBA+) replaces Li + as the electrolyte cation in these solutions. By combining the results from SNIFTIRS experiments with calculations from density functional theory, solution-phase active species structure and potential-dependent interactions can be determined. We find that Li + coordinates to the Lewis basic methoxy groups of neutral TDT and, upon electrochemical oxidation, this complex dissociates into the radical cation TDT •+ and Li + . The improved cycling stability in the presence of Li + relative to TBA + suggests that the structural interaction reported herein may be advantageous to the design of energy storage materials based on organic molecules.

25 ENERGY STORAGE↗
DOE OSTI2019

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH 2 OH) Revisited

The best currently available set of temperature-dependent non-rigid rotor anharmonic oscillator (NRRAO) thermochemical and thermophysical properties of hydroxymethyl radical is presented. The underlying partition function relies on a critically evaluated complement of accurate experimental and theoretical data, and is constructed using a two-pronged strategy that combines contributions from large amplitude motions obtained from direct counts, with contributions from the other internal modes of motion obtained from analytic NRRAO expressions. The contributions from the two strongly coupled large-amplitude motions of CH 2 OH, OH torsion and CH 2 wag, are based on energy levels obtained by solving the appropriate two-dimensional projection of a fully-dimensional potential energy surface that was recently obtained at the CCSD(T)/cc-pVTZ level of theory. The contributions of the remaining seven, more rigid, vibrational modes and of the external rotations are captured by NRRAO corrections to the standard rigid rotor harmonic oscillator (RRHO) treatment, which include corrections for vibrational anharmonicities, rotation-vibration interaction, Coriolis effects, and low-temperature. Here, the basic spectroscopic constants needed for the construction of the initial RRHO partition function rely on experimental ground-state rotational constants and the best available experimental fundamentals, additionally complemented by fundamentals obtained from the variational solution of the full-dimensional potential energy surface using a recently developed two-component multi-layer Lanczos algorithm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Binary Heterogeneous Superlattices Assembled from Quantum Dots and Gold Nanoparticles with DNA

Controllable assembly of three-dimensional (3D) superlattices composed of different types of nanoscale objects opens new opportunities for material fabrication. Herein we show the successful assembly of heterogeneous 3D structures from gold nanoparticles (AuNPs) and quantum dots (QDs) using DNA encoding. By applying synchrotron-based small-angle X-ray scattering, we found that AuNPs and QDs are positioned in a body-centered cubic lattice, while each particle type, AuNP and QD, is arranged in a simple-cubic manner. Our studies demonstrate a route for assembly of integrated heterogeneous 3D structures from different nano-objects by DNA-encoded interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Human protein synthesis requires aminoacyl-tRNA pivoting during proofreading

Abstract Rigorous studies have characterized the aa-tRNA selection mechanism in bacteria, which is essential for maintaining translational fidelity. Recent investigations have identified critical distinctions in humans, such as the requirement of subunit rolling and a tenfold slower proofreading step. Although these studies captured key intermediates involved in tRNA selection, they did not elucidate the transitions of aa-tRNA between intermediates. Through diverse structure-based simulations, we simulated 1856 aa-tRNA accommodation events into the human ribosomal A site. Here we show the requirement for a distinct ~30° pivoting of aa-tRNA about the anticodon stem within the accommodation corridor. This pivoting is crucial for navigating the crowded accommodation corridor, which becomes more constrained due to subunit rolling. Subunit rolling-dependent crowding increases the steric contributions of the accommodation corridor during aa-tRNA accommodation, consistent with the tenfold reduction in the rate of proofreading. Furthermore, we show that eEF1A interacts with the accommodating aa-tRNA through conserved basic residues, limiting premature aa-tRNA dissociation from the A site. These findings provide a structural description of the human aa-tRNA selection process and demonstrate that the aa-tRNA alignment relative to the ribosomal catalytic sites is a critical determinant of translational fidelity.

Science & Technology - Other Topics↗
DOE OSTI2016

Imaging Multi-Particle Atomic and Molecular Dynamics

Final Report for Grant Number: DE- FG02-10ER16146 This grant supported research in basic atomic, molecular and optical physics related to the interactions of atoms and molecules with photons and electrons. The duration of the grant was the 5 year period from 4/1/2010 – 10/31/2015. All of the support from the grant was used to pay salaries of the PI, graduate students, and undergraduates and travel to conferences and meetings. The results were in the form of publications in peer reviewed journals. There were 20 peer reviewed publications over these 5 years with 2 of the publications in Physical Review Letters and 1 in Nature; all of the other articles were in respected peer reviewed journals (Physical Review A, New Journal of Physics, Journal of Physics B ...).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite

Charge transfer and charge transport in photoactivated systems are fundamental processes that underlie solar energy capture, solar energy conversion, and photoactivated catalysis, both organometallic and enzymatic. We developed methods, algorithms, and software tools needed for reliable treatment of the underlying physics for charge transfer and charge transport, an undertaking with broad applicability to the goals of the fundamental-interaction component of the Department of Energy Office of Basic Energy Sciences and the exascale initiative of the Office of Advanced Scientific Computing Research.

14 SOLAR ENERGY↗
DOE OSTI2021

Mining for Gluon Saturation at Colliders

Quantum chromodynamics (QCD) is the theory of strong interactions of quarks and gluons collectively called partons, the basic constituents of all nuclear matter. Its non-abelian character manifests in nature in the form of two remarkable properties: color confinement and asymptotic freedom. At high energies, perturbation theory can result in the growth and dominance of very gluon densities at small-x. If left uncontrolled, this growth can result in gluons eternally growing violating a number of mathematical bounds. The resolution to this problem lies by balancing gluon emissions by recombinating gluons at high energies: phenomena of gluon saturation. High energy nuclear and particle physics experiments have spent the past decades quantifying the structure of protons and nuclei in terms of their fundamental constituents confirming predicted extraordinary behavior of matter at extreme density and pressure conditions. In the process they have also measured seemingly unexpected phenomena. We will give a state of the art review of the underlying theoretical and experimental tools and measurements pertinent to gluon saturation physics. We will argue for the need of high energy electron-proton/ion colliders such as the proposed EIC (USA) and LHeC (Europe) to consolidate our knowledge of QCD knowledge in the small x kinematic domains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Basic Tilted Helix Bundle – A new protein fold in human FKBP25/FKBP3 and HectD1

Highlights: • We describe the structure of a novel fold in FKBP25 and HectD. • The new fold is named the Basic Tilted Helix Bundle (BTHB) domain. • A conserved basic surface patch is presented, suggesting a functional role. - Abstract: In this paper, we describe the structure of a N-terminal domain motif in nuclear-localized FKBP25{sub 1–73}, a member of the FKBP family, together with the structure of a sequence-related subdomain of the E3 ubiquitin ligase HectD1 that we show belongs to the same fold. This motif adopts a compact 5-helix bundle which we name the Basic Tilted Helix Bundle (BTHB) domain. A positively charged surface patch, structurally centered around the tilted helix H4, is present in both FKBP25 and HectD1 and is conserved in both proteins, suggesting a conserved functional role. We provide detailed comparative analysis of the structures of the two proteins and their sequence similarities, and analysis of the interaction of the proposed FKBP25 binding protein YY1. We suggest that the basic motif in BTHB is involved in the observed DNA binding of FKBP25, and that the function of this domain can be affected by regulatory YY1 binding and/or interactions with adjacent domains.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

A multidimensional perspective on microbial interactions

Beyond being simply positive or negative, beneficial or inhibitory, microbial interactions can involve a diverse set of mechanisms, dependencies and dynamical properties. These more nuanced features have been described in great detail for some specific types of interactions, (e.g. pairwise metabolic cross-feeding, quorum sensing or antibiotic killing), often with the use of quantitative measurements and insight derived from modeling. With a growing understanding of the composition and dynamics of complex microbial communities for human health and other applications, we face the challenge of integrating information about these different interactions into comprehensive quantitative frameworks. Here, we review the literature on a wide set of microbial interactions, and explore the potential value of a formal categorization based on multidimensional vectors of attributes. We propose that such an encoding can facilitate systematic, direct comparisons of interaction mechanisms and dependencies, and we discuss the relevance of an atlas of interactions for future modeling and rational design efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Variable domain mutational analysis to probe the molecular mechanisms of high viscosity of an IgG 1 antibody

Subcutaneous injection is the preferred route of administration for many antibody therapeutics for reasons that include its speed and convenience. However, the small volume limit (typically ≤2 mL) for subcutaneous delivery often necessitates antibody formulations at high concentrations (commonly ≥100 mg/mL), which may lead to physicochemical problems. For example, antibodies with large hydrophobic or charged patches can be prone to self-interaction giving rise to high viscosity. Here, we combined X-ray crystallography with computational modeling to predict regions of an anti-glucagon receptor (GCGR) IgG 1 antibody prone to self-interaction. An extensive mutational analysis was undertaken of the complementarity-determining region residues residing in hydrophobic surface patches predicted by spatial aggregation propensity, in conjunction with residue-level solvent accessibility, averaged over conformational ensembles from molecular dynamics simulations. Dynamic light scattering (DLS) was used as a medium throughput screen for self-interaction of ~200 anti-GCGR IgG 1 variants. A negative correlation was found between the viscosity determined at high concentration (180 mg/mL) and the DLS interaction parameter measured at low concentration (2–10 mg/mL). Additionally, anti-GCGR variants were readily identified with reduced viscosity and antigen-binding affinity within a few fold of the parent antibody, with no identified impact on overall developability. The methods described here may be useful in the optimization of other antibodies to facilitate their therapeutic administration at high concentration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Directionally Interacting Spheres and Rods Form Ordered Phases

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractions between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

The myosin interacting-heads motif present in live tarantula muscle explains tetanic and posttetanic phosphorylation mechanisms

Striated muscle contraction involves sliding of actin thin filaments along myosin thick filaments, controlled by calcium through thin filament activation. In relaxed muscle, the two heads of myosin interact with each other on the filament surface to form the interacting-heads motif (IHM). A key question is how both heads are released from the surface to approach actin and produce force. Here we used time-resolved synchrotron X-ray diffraction to study tarantula muscle before and after tetani. The patterns showed that the IHM is present in live relaxed muscle. Tetanic contraction produced only a very small backbone elongation, implying that mechanosensing—proposed in vertebrate muscle—is not of primary importance in tarantula. Rather, thick filament activation results from increases in myosin phosphorylation that release a fraction of heads to produce force, with the remainder staying in the ordered IHM configuration. After the tetanus, the released heads slowly recover toward the resting, helically ordered state. During this time the released heads remain close to actin and can quickly rebind, enhancing the force produced by posttetanic twitches, structurally explaining posttetanic potentiation. Taken together, these results suggest that, in addition to stretch activation in insects, two other mechanisms for thick filament activation have evolved to disrupt the interactions that establish the relaxed helices of IHMs: one in invertebrates, by either regulatory light-chain phosphorylation (as in arthropods) or Ca 2+ -binding (in mollusks, lacking phosphorylation), and another in vertebrates, by mechanosensing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Functional Genomics, Transcriptomics, and Proteomics Reveal Distinct Combat Strategies Between Lineages of Wood-Degrading Fungi With Redundant Wood Decay Mechanisms

Wood-degrading fungi vary in their strategies for deconstructing wood, and their competitive successes shape the rate and fate of carbon released from wood, Earth’s largest pool of aboveground terrestrial carbon. In this study, one-on-one interspecific interactions between two model brown rot (carbohydrate-selective) fungi, Gloeophyllum trabeum and Rhodonia (Postia) placenta, were studied on wood wafers where a clearly resolved interaction zone (IZ) could be generated, reproducibly. Comparative RNAseq and proteomics between the IZ and non-interacting hyphae of each species identified combative strategies for each fungus. Glycoside hydrolases were a relatively smaller portion of the interaction secretome compared to non-interacting hyphae. The interaction zone showed higher pectinase specific activity than all other sampling locations, and higher laminarinase specific activity (branched ß-glucan proxy) was seen in the IZ secretome relative to equivalent hyphae in single-species cultures. Our efforts also identified two distinct competitive strategies in these two fungi with a shared nutritional mode (brown rot) but polyphyletic ancestral lineages. Gloeophyllum trabeum (Gloeophyllum clade) employed secondary metabolite (SM) synthesis in response to a competitor, as shown by the upregulation of several SM-synthesizing genes in the interaction. R. placenta (Antrodia clade) instead upregulated a larger variety of uncharacterized oxidoreductases in interacting hyphae, suggesting that an oxidative burst may be a response to competitors in this fungus. Both species produced several hypothetical proteins exclusively in the interaction zone, leaving abundant unknowns on the battlefield. This work supports the existence of multiple interaction strategies among brown rot fungi and highlights the functional diversity among wood decay fungi.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Isolating a functionally relevant guild of fungi from the root microbiome of Populus

Plant roots interact with a bewilderingly complex community of microbes, including root-associated fungi that are essential for maintaining plant health. To improve understanding of the diversity of fungi in the rhizobiome of Populus deltoides , Populus trichocarpa and co-occurring plant hosts Quercus alba and Pinus taeda , we conducted field and greenhouse studies and sampled, isolated, and characterized the diversity of culturable root-associated fungi on these hosts. Using both general and selective isolation media we obtained more than 1800 fungal isolates from individual surface sterilized root tips. Sequences from the ITS and/or D1– D2 regions of the LSU rDNA were obtained from 1042 of the >1800 pure culture isolates and were compared to accessions in the NCBI nucleotide database and analyzed through phylogenetics for preliminary taxonomic identification. Sequences from these isolates were also compared to 454 sequence datasets obtained directly from the Populus rhizosphere and endosphere. Although most of the ectomycorrhizal taxa known to associate with Populus evaded isolation, many of the abundant sequence types from rhizosphere and endosphere 454 datasets were isolated, including novel species belonging to the Atractiellales. Isolation and identification of key endorrhizal fungi will enable more targeted study of plant-fungal interactions. Genome sequencing is currently underway for a subset of our culture library with the aim of understanding the mechanisms involved in host-endophyte establishment and function. As a result, this diverse culture library of fungal root associates will be a valuable resource for metagenomic research, experimentation and further studies on plant-fungal interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Reversible Fe(II) uptake/release by magnetite nanoparticles

Magnetite commonly coexists with aqueous Fe2+ (Fe2+(aq)) in anoxic subsurface environments. Complex interactions between magnetite and Fe2+(aq) profoundly impact redox potential fluctuations in surrounding environment and biogeochemical cycles of important elements and contaminants. However, the ability of magnetite to act as a source/sink of electron equivalents through fluctuations in solution pH or the activity of Fe2+(aq) remains poorly quantified. We systematically studied the interrelationships between equilibrium Fe2+(aq) concentrations and structural versus surface-localized Fe?II)/Fe?III) ratios in magnetite using micro X-ray diffraction and synchrotron-based X-ray magnetic circular dichroism, respectively, under different controlled experimental conditions. Relative to pH 7, at pH 6 proton-promoted dissolution yields Fe2+(aq) release from magnetite nanoparticles, coupled to a decrease in the structural Fe?II)/Fe?III) ratio by electron hopping along the octahedral sublattice from the particle interior to the surface. At pH 8, magnetite sorbs Fe2+(aq), increasing both the structural and surface-localized Fe?II)/Fe?III) ratio. Amendments of Fe2+(aq) inhibit acidic Fe2+(aq) release and promote Fe2+(aq) uptake at more basic conditions, whereas increasing magnetite loading facilitates Fe2+(aq)–magnetite interaction at the same respective pH extremes. The reversible flow of Fe?II) across the magnetite–solution interface under different conditions implies that the redox reactivity of magnetite nanoparticles is quickly responsive to changes in environmental conditions, such as an increase in pH due to groundwater passing through carbonate-rich rocks, via a dynamic redistribution of electron equivalents between particle interiors and the solid/water interface.

Peng, Huan↗
DOE OSTI2020

Energetics of Base–Acid Pairs for the Design of High-Temperature Fuel Cell Polymer Electrolytes

The interaction energy of base–acid plays a key role in acid retention of phosphoric acid (PA)-doped polymer electrolytes under fuel cell operating conditions. Here, we investigate the energetics of proton-accepting and hydroxide-donating organic bases using density functional theory calculations. Because of their weak basicity, proton-accepting organic bases such as benzimidazole have relatively low interaction energy with the acid in the absence of water (15.3–28.0 kcal mol –1 ). Energetics of the proton-accepting base–PA complex increases by adding water, indicating that the interactions in the base–acid complex strengthen in the presence of water. On the other hand, hydroxide-donating organic bases, such as tetramethylammonium hydroxide, have high interaction energy with PA (~110 kcal mol –1 ), which remains high in the presence of water. The chemical shifts of 31P NMR support the energetics of the base–acid complexes. Overall, this study further discusses the benefit of incorporating hydroxide-donating organic bases into the polymeric structure over proton-accepting bases as a way to increase acid retention.

25 ENERGY STORAGE↗
DOE OSTI2016

TU-D-201-01: 2016 Economics Update

The purpose of this session is to introduce attendees to the healthcare reimbursement system and how it applies to the clinical work of a medical physicist. This will include general information about the different categories of payers and payees, how work is described by CPT codes, and how various payers set values for this work in different clinical settings. 2016 is another year of significant changes to the payment system. This presentation will describe the work encompassed in these codes and will give attendees an overview of the changes for 2016 as they apply to radiation oncology. Finally, some insight into what can be expected during 2017 will be presented. This includes what information is typically released by the Centers for Medicaid and Medicare Services (CMS) during the year and how we as an organization respond. This will include ways members can interact with the AAPM professional economics committee and other resources members may find helpful. Learning objectives1) Basics of how Medicare is structured and how reimbursement rates are set.2) Basic understanding of proposed changes to the 2016 Medicare rules.3) Describe economics and policy resources that are available from the AAPM and how to interact with the professional economics committee.

61 RADIATION PROTECTION AND DOSIMETRY↗