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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Monte Carlo Approach to Approximating the Effects of Pore Geometry on the Phase Behavior of Soil Freezing

Abstract Freezing in porous media is associated with a host of dynamic phenomena that stem from the presence and mobility of premelted liquid at subzero temperatures. Accurate assessments of the progressive liquid‐ice phase transition is required for predictive models of frost damage, glacier‐till coupling, and many other cold regions processes, as well as for evaluating the capacity for water storage in near‐surface extraterrestrial environments. We use a Monte Carlo approach to sample the pore space in a synthetic 3D packing of poly‐dispersed spherical particles and evaluate local geometrical constraints that allow us to assess changes in the relative proportions of pore fluid and ice. By approximating the phase boundary geometry in fine‐grained pores while considering both the curvature of the liquid‐ice interface and wetting interactions with matrix particles, our model predicts changes in phase equilibrium in granular media over a broad temperature range, where present accounting for the colligative effects of chloride and perchlorate solutes. In addition to formulating the constitutive behavior needed to better understand properties and processes in frozen soils, our results also provide insight into other aspects of phase equilibria in porous media, including the formation of methane hydrates in permafrost and marine sediments, and the partitioning between liquid water and vapor in the vadose zone.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation

G-protein-coupled receptors (GPCRs) modulate many physiological processes by transducing a variety of extracellular cues into intracellular responses. Ligand binding to an extracellular orthosteric pocket propagates conformational change to the receptor cytosolic region to promote binding and activation of downstream signalling effectors such as G proteins and β-arrestins. It is well known that different agonists can share the same binding pocket but evoke unique receptor conformations leading to a wide range of downstream responses (‘efficacy’). Furthermore, increasing biophysical evidence, primarily using the β 2 -adrenergic receptor (β 2 AR) as a model system, supports the existence of multiple active and inactive conformational states. However, how agonists with varying efficacy modulate these receptor states to initiate cellular responses is not well understood. Here we report stabilization of two distinct β 2 AR conformations using single domain camelid antibodies (nanobodies)—a previously described positive allosteric nanobody (Nb80) and a newly identified negative allosteric nanobody (Nb60). We show that Nb60 stabilizes a previously unappreciated low-affinity receptor state which corresponds to one of two inactive receptor conformations as delineated by X-ray crystallography and NMR spectroscopy. Furthermore, we find that the agonist isoprenaline has a 15,000-fold higher affinity for β 2 AR in the presence of Nb80 compared to the affinity of isoprenaline for βA 2 R in the presence of Nb60, highlighting the full allosteric range of a GPCR. Assessing the binding of 17 ligands of varying efficacy to the β 2 AR in the absence and presence of Nb60 or Nb80 reveals large ligand-specific effects that can only be explained using an allosteric model which assumes equilibrium amongst at least three receptor states. Agonists generally exert efficacy by stabilizing the active Nb80-stabilized receptor state (R 80 ). In contrast, for a number of partial agonists, both stabilization of R80 and destabilization of the inactive, Nb60-bound state (R 60 ) contribute to their ability to modulate receptor activation. These data demonstrate that ligands can initiate a wide range of cellular responses by differentially stabilizing multiple receptor states.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission

Singlet exciton fission (SF), the conversion of one spin-singlet exciton (S 1 ) into two spin-triplet excitons (T 1 ), could provide a means to overcome the Shockley-Queisser limit in photovoltaics. SF as measured by the decay of S 1 has been shown to occur efficiently and independently of temperature even when the energy of S1 is as much as 200 meV less than 2T 1 . Here, we study films of TIPS-tetracene using transient optical spectroscopy and show that the initial rise of the triplet pair state (TT) occurs in 300 fs, matched by rapid loss of S1 stimulated emission, and that this process is mediated by the strong coupling of electronic and vibrational degrees of freedom. This is followed by a slower 10 ps morphology-dependent phase of S1 decay and TT growth. Here we observe the TT to be thermally dissociated on 10-100 ns timescales to form free triplets. This provides a model for "temperature independent", efficient TT formation and thermally activated TT separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Using metacommunity ecology to understand environmental metabolomes

Abstract Environmental metabolomes are fundamentally coupled to microbially-linked biogeochemical processes within ecosystems. However, significant gaps exist in our understanding of their spatiotemporal organization, limiting our ability to uncover transferrable principles and predict ecosystem function. We propose that a theoretical paradigm, which integrates concepts from metacommunity ecology, is necessary to reveal underlying mechanisms governing metabolomes. We call this synthesis between ecology and metabolomics ‘meta-metabolome ecology’ and demonstrate its utility using a mass spectrometry dataset. We developed three relational metabolite dendrograms using molecular properties and putative biochemical transformations and performed ecological null modeling. Based upon null modeling results, we show that stochastic processes drove molecular properties while biochemical transformations were structured deterministically. We further suggest that potentially biochemically active metabolites were more deterministically assembled than less active metabolites. Understanding variation in the influences of stochasticity and determinism provides a way to focus attention on which meta-metabolomes and which parts of meta-metabolomes are most likely to be important to consider in mechanistic models. We propose that this paradigm will allow researchers to study the connections between ecological systems and their molecular processes in previously inaccessible detail.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Data-driven design of molecular nanomagnets

Three decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and chemical intuition played a main role. In order to establish a powerful framework for statistically driven chemical design, here we collected chemical and physical data for lanthanide-based nanomagnets, catalogued over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis. Our analysis shows that the Arrhenius energy barrier correlates unexpectedly well with the magnetic memory. Furthermore, as both Orbach and Raman processes can be affected by vibronic coupling, chemical design of the coordination scheme may be used to reduce the relaxation rates. Indeed, only bis-phthalocyaninato sandwiches and metallocenes, with rigid ligands, consistently present magnetic memory up to high temperature. Analysing magnetostructural correlations, we offer promising strategies for improvement, in particular for the preparation of pentagonal bipyramids, where even softer complexes are protected against molecular vibrations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

High-Q cavity interface for color centers in thin film diamond

Quantum information technology offers the potential to realize unprecedented computational resources via secure channels distributing entanglement between quantum computers. Diamond, as a host to optically-accessible spin qubits, is a leading platform to realize quantum memory nodes needed to extend such quantum links. Photonic crystal (PhC) cavities enhance light-matter interaction and are essential for an efficient interface between spins and photons that are used to store and communicate quantum information respectively. Here, we demonstrate one- and two-dimensional PhC cavities fabricated in thin-film diamonds, featuring quality factors (Q) of 1.8 × 10 5 and 1.6 × 10 5 , respectively, the highest Qs for visible PhC cavities realized in any material. Importantly, our fabrication process is simple and high-yield, based on conventional planar fabrication techniques, in contrast to the previous with complex undercut processes. We also demonstrate fiber-coupled 1D PhC cavities with high photon extraction efficiency, and optical coupling between a single SiV center and such a cavity at 4 K achieving a Purcell factor of 18. The demonstrated photonic platform may fundamentally improve the performance and scalability of quantum nodes and expedite the development of related technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

High-power Mg batteries enabled by heterogeneous enolization redox chemistry and weakly coordinating electrolytes

Magnesium batteries have long been pursued as potentially low-cost, high-energy and safe alternatives to Li-ion batteries. However, Mg 2+ interacts strongly with electrolyte solutions and cathode materials, leading to sluggish ion dissociation and diffusion, and consequently low power output. Here we report a heterogeneous enolization chemistry involving carbonyl reduction (C=O ↔ C–O-), which bypasses the dissociation and diffusion difficulties, enabling fast and reversible redox processes. This kinetically favoured cathode is coupled with a tailored, weakly coordinating boron cluster-based electrolyte that allows for dendrite-free Mg plating/stripping at a current density of 20 mA cm -2 . The combination affords a Mg battery that delivers a specific power of up to 30.4 kW kg -1 , nearly two orders of magnitude higher than that of state-of-the-art Mg batteries. Here, the cathode and electrolyte chemistries elucidated here propel the development of magnesium batteries and would accelerate the adoption of this low-cost and safe battery technology.

25 ENERGY STORAGE↗
DOE OSTI2024

Hydrogen storage and geo-methanation in a depleted underground hydrocarbon reservoir

Coupling of power-to-gas processes with underground gas storage could effectively allow surplus electricity to be stored for later use. Depleted hydrocarbon reservoirs could be used as stores, but practical experience of hydrogen storage in such sites is limited. Here we present data from a field trial that stored 119,353 m 3 of hydrogen admixed to natural gas in a depleted hydrocarbon reservoir. After 285 days, hydrogen recovery was 84.3%, indicating the process’s technical feasibility. Additionally, we report that microbes mediated hydrogen conversion to methane. In laboratory experiments studying mesocosms that mimic real reservoirs, hydrogen and carbon dioxide were converted to methane (0.26 mmol l —1 h —1 evolution rate) reproducibly over 14 cycles in 357 days. This rate theoretically allows 114,648 m 3 of methane per year to be produced in the test reservoir (equivalent to ~1.08 GWh). Our research demonstrates the efficiency of hydrogen storage and the importance of geo-methanation in depleted hydrocarbon reservoirs.

08 HYDROGEN↗
DOE OSTI2011

Modeling Of Microstructure Evolution Of BCC Metals Subjected To Severe Plastic Deformation

Prediction of microstructure evolution and properties of ultrafine-grained materials is one of the most significant, current problems in materials science. Several advanced methods of analysis can be applied for this issue: vertex models, phase field models, Monte Carlo Potts, finite element method (FEM) discrete element method (DEM) and finally cellular automata (CA). The main asset of the CA is ability for a close correlation of the microstructure with the mechanical properties in micro- and meso-scale simulation. Joining CA with the DEM undoubtedly improves accuracy of modeling of coupled phenomena during the innovative forming processes in both micro- and macro-scale. Deformation in micro-scale shows anisotropy, which connected with that the polycrystalline material contains grains with different crystallographic orientation, and grain deformation is depended from configuration of directions of main stresses and axis of grain. Then, CA and DEM must be joint solutions of crystal plasticity theory. In the present model, deformation in macro-scale is transferred to meso-sale, where a block contains several, score or hundreds grains, and then is applied in micro-scale to each grain. Creation of low-angle boundaries and their development into high-angle boundaries are simulated by the cellular automata on the base of calculations using finite element method and crystal plasticity theory. The idea proposed in this study and particular solutions are discussed for the case of ultrafine-grained low-carbon steel.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules

The electronic structure of gas-phase H{sub 2}O and D{sub 2}O molecules has been investigated using resonant inelastic soft x-ray scattering (RIXS). We observe spectator shifts for all valence orbitals when exciting into the lowest three absorption resonances. Strong changes of the relative valence orbital emission intensities are found when exciting into the different absorption resonances, which can be related to the angular anisotropy of the RIXS process. Furthermore, excitation into the 4a{sub 1} resonance leads to nuclear dynamics on the time scale of the RIXS process; we find evidence for vibrational coupling and molecular dissociation in both, the spectator and the participant emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Pyroelectric response of lead zirconate titanate thin films on silicon: Effect of thermal stresses

Ferroelectric lead zirconate titanate [Pb(Zr{sub x}Ti{sub 1-x}O){sub 3}, (PZT x:1-x)] has received considerable interest for applications related to uncooled infrared devices due to its large pyroelectric figures of merit near room temperature, and the fact that such devices are inherently ac coupled, allowing for simplified image post processing. For ferroelectric films made by industry-standard deposition techniques, stresses develop in the PZT layer upon cooling from the processing/growth temperature due to thermal mismatch between the film and the substrate. In this study, we use a non-linear thermodynamic model to investigate the pyroelectric properties of polycrystalline PZT thin films for five different compositions (PZT 40:60, PZT 30:70, PZT 20:80, PZT 10:90, PZT 0:100) on silicon as a function of processing temperature (25–800 °C). It is shown that the in-plane thermal stresses in PZT thin films alter the out-of-plane polarization and the ferroelectric phase transformation temperature, with profound effect on the pyroelectric properties. PZT 30:70 is found to have the largest pyroelectric coefficient (0.042 μC cm{sup −2} °C{sup −1}, comparable to bulk values) at a growth temperature of 550 °C; typical to what is currently used for many deposition processes. Our results indicate that it is possible to optimize the pyroelectric response of PZT thin films by adjusting the Ti composition and the processing temperature, thereby, enabling the tailoring of material properties for optimization relative to a specific deposition process.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Boundary driven open quantum many-body systems

In this lecture course I outline a simple paradigm of non-eqjuilibrium quantum statistical physics, namely we shall study quantum lattice systems with local, Hamiltonian (conservative) interactions which are coupled to the environment via incoherent processes only at the system's boundaries. This is arguably the simplest nontrivial context where one can study far from equilibrium steady states and their transport properties. We shall formulate the problem in terms of a many-body Markovian master equation (the so-called Lindblad equation, and some of its extensions, e.g. the Redfield eqaution). The lecture course consists of two main parts: Firstly, and most extensively we shall present canonical Liouville-space many-body formalism, the so-called 'third quantization' and show how it can be implemented to solve bi-linear open many-particle problems, the key peradigmatic examples being the XY spin 1/2 chains or quasi-free bosonic (or harmonic) chains. Secondly, we shall outline several recent approaches on how to approach exactly solvable open quantum interacting many-body problems, such as anisotropic Heisenberg ((XXZ) spin chain or fermionic Hubbard chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spatial organization and correlation properties quantify structural changes on mesoscale of parenchymatous plant tissue

The study of plant tissue parenchyma's intercellular air spaces contributes to the understanding of anatomy and physiology. This is challenging due to difficulty in making direct measurements of the pore space and the complex mosaic of parenchymatous tissue. The architectural complexity of pore space has shown that single geometrical measurements are not sufficient for characterization. The inhomogeneity of distribution depends not only on the percentage content of phase, but also on how the phase fills the space. The lacunarity morphometric, as multiscale measure, provides information about the distribution of gaps that correspond to degree of spatial organization in parenchyma. Additionally, modern theories have suggested strategies, where the focus has shifted from the study of averages and histograms to the study of patterns in data fluctuations. Detrended fluctuation analysis provides information on the correlation properties of the parenchyma at different spatial scales. The aim is to quantify (with the aid of the aforementioned metrics), the mesostructural changes—that occur from one cycle of freezing and thawing—in the void phase of pome fruit parenchymatous tissue, acquired with X-ray microcomputed tomography. Complex systems methods provide numerical indices and detailed insights regarding the freezing-induced modifications upon the arrangement of cells and voids. These structural changes have the potential to lead to physiological disorders. The work can further stimulate interest for the analysis of internal plant tissue structures coupled with other physico-chemical processes or phenomena.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Magnetoelectric coupling of multiferroic chromium doped barium titanate thin film probed by magneto-impedance spectroscopy

Thin film of BaTiO{sub 3} doped with 0.1 at. % Cr (Cr:BTO) has been prepared by pulsed laser deposition technique. Film was deposited on Pt/SrTiO{sub 3} substrate at 500 °C in 50 mTorr Oxygen gas pressure using KrF (298 nm) laser. Polycrystalline growth of single phase Cr:BTO thin film has been confirmed by grazing angle X-ray diffraction. Cr:BTO film exhibited remnant polarization 6.4 μC/cm{sup 2} and 0.79 MV/cm coercivity. Magnetization measurement of Cr:BTO film showed magnetic moment 12 emu/cc. Formation of weakly magnetic domains has been captured by magnetic force microscopy. Theoretical impedance equation fitted to experimental data in Cole-Cole plot for thin film in presence of transverse magnetic field resolved the increase in grain capacitance from 4.58 × 10{sup −12} to 5.4 × 10{sup −11} F. Film exhibited high value 137 mV/cm-Oe magneto-electric (ME) coupling coefficient at room temperature. The high value of ME coupling obtained can reduce the typical processing steps involved in multilayer deposition to obtain multiferrocity in thin film. Barium titanate being best ferroelectric material has been tailored to be multiferroic by non ferromagnetic element, Cr, doping in thin film form opens an avenue for more stable and reliable spintronic material for low power magnetoelectric random excess memory applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation on multi-variable decoupled temperature control system for enamelling machine with heated air circulation

A lots of problems may occur frequently when controlling the temperature of the enamelling machine oven in the real industrial process, such as multi-variable coupled problem. an experimental rig with triple inputs and triple outputs was devised and a simulation modeling was established accordingly in this study,. the temperature control system based on the feedforward compensation algorithm was proposed. Experimental results have shown that the system is of high efficiency, good stability and promising application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Surfactant-directed synthesis of mesoporous films made single-step by a tandem photosol-gel/photocalcination route

In view of their technological impact in materials chemistry, a simplified and more efficient synthetic route to mesoporous films is highly sought. We report, herein, a smart UV-mediated approach coupling in a one-stage process sol-gel photopolymerization and photoinduced template decomposition/ablation to making mesoporous silica films. Performed at room temperature with a solvent-free solution of silicate precursor and amphiphilic poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) block copolymer, the synthesis relies on photoacid generation to induce the fast formation (≈10 min) of mesostructured silica/surfactant domains. Continuation of UV exposure for three additional hours enables subsequent and complete photodegradation of the polyether copolymer, resulting in ordered or disordered mesoporous silica film. One of the most attractive features is that the one-step procedure relies on a continuous illumination provided by the same conventional medium-pressure Hg-Xe arc lamp equipped with a 254 nm reflector to enhance the emission of energetic photons <300 nm. In addition to X-ray diffraction and transmission electron microscopy, time-resolved Fourier transform infrared spectroscopy has proved to be a powerful in situ technique to probe the different chemical transformations accompanying irradiation. Photocalcination strengthens the inorganic network, while allowing to preserve a higher fraction of residual silanol groups compared with thermal calcination. A polyether chain degradation mechanism based on oxygen reactive species-mediated photo-oxidation is proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Localized charge carriers in graphene nanodevices

Graphene—two-dimensional carbon—is a material with unique mechanical, optical, chemical, and electronic properties. Its use in a wide range of applications was therefore suggested. From an electronic point of view, nanostructured graphene is of great interest due to the potential opening of a band gap, applications in quantum devices, and investigations of physical phenomena. Narrow graphene stripes called “nanoribbons” show clearly different electronical transport properties than micron-sized graphene devices. The conductivity is generally reduced and around the charge neutrality point, the conductance is nearly completely suppressed. While various mechanisms can lead to this observed suppression of conductance, disordered edges resulting in localized charge carriers are likely the main cause in a large number of experiments. Localized charge carriers manifest themselves in transport experiments by the appearance of Coulomb blockade diamonds. This review focuses on the mechanisms responsible for this charge localization, on interpreting the transport details, and on discussing the consequences for physics and applications. Effects such as multiple coupled sites of localized charge, cotunneling processes, and excited states are discussed. Also, different geometries of quantum devices are compared. Finally, an outlook is provided, where open questions are addressed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗