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At least 649 records · Page 36

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DOE OSTI2017

Effective temperature concept evaluated in an active colloid mixture

Significance In the long-standing debate on whether the insights of statistical thermodynamics could apply to nonequilibrium systems, a key unsolved problem is whether it is useful to postulate an emergent effective temperature, different from the thermal temperature. Here, we introduce a two-component system of driven Janus colloids such that collisions induced by external energy sources play the role of temperature. We find that this nonequilibrium system quantitatively behaves as if at equilibrium, with collisions caused by differential rhythmic motion between the two components acting as a strict analog to thermal motion. We demonstrate that the effective temperature can serve as a common control parameter for both kinetics and phase behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A model of spatio-temporal regulation within biomaterials using DNA reaction–diffusion waveguides

In multi-cellular organisms, cells and tissues coordinate biochemical signal propagation across length scales spanning micrometres to metres. Designing synthetic materials with similar capacities for coordinated signal propagation could allow these systems to adaptively regulate themselves across space and over time. Here, we combine ideas from cell signalling and electronic circuitry to propose a biochemical waveguide that transmits information in the form of a concentration of a DNA species on a directed path. The waveguide could be seamlessly integrated into a soft material because there is virtually no difference between the chemical or physical properties of the waveguide and the material it is embedded within. We propose the design of DNA strand displacement reactions to construct the system and, using reaction–diffusion models, identify kinetic and diffusive parameters that enable super-diffusive transport of DNA species via autocatalysis. Finally, to support experimental waveguide implementation, we propose a sink reaction and spatially inhomogeneous DNA concentrations that could mitigate the spurious amplification of an autocatalyst within the waveguide, allowing for controlled waveguide triggering. Chemical waveguides could facilitate the design of synthetic biomaterials with distributed sensing machinery integrated throughout their structure and enable coordinated self-regulating programmes triggered by changing environmental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Nanoscale probing of resonant photonic modes in dielectric nanoparticles with focused electron beams

We report that understanding the optical responses of nanostructures with high spatial resolution is paramount in photonic engineering. The excitation of resonant optical-frequency geometric modes in oxide nanoparticles is explored using monochromated electron energy-loss spectroscopy in a scanning transmission electron microscope. These geometric or cavity modes are found to produce a progression of resonance peaks within the bandgap regions of the electron energy-loss spectra of CeO 2 , TiO 2 , and MgO nanoparticles. Complementary simulations of the electron probe combined with analytic Mie analysis are performed to interpret the complex spectral features and to understand their underlying physical origins. The factors that influence the energies, shapes, and strengths of these modes are also investigated and their dependence upon nanoparticle size, geometry, refractive index, aggregation, impact parameter, and electron kinetic energy are elucidated. Taken together, this work demonstrates the unique ability of fast electron spectroscopy to determine the photonic density of states in individual and complex assemblies of dielectric nanoparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

A Parallel Kinetic Model for Surface and Bulk Charge Storage in ε -MnO 2 Pseudocapacitors

Pseudocapacitive materials such as manganese dioxide (MnO 2 ) are attractive for energy storage applications due to their ability to combine the fast kinetics of capacitors with the higher energy density of battery-type systems. However, the electrochemical behavior of MnO 2 remains difficult to interpret mechanistically, in part because existing models often fail to distinguish between surface-based redox processes and bulk intercalation mechanisms. In this work, we develop a physics-based model that represents MnO 2 pseudocapacitance as a linear combination of two independent, parallel electrochemical processes: (i) the surface or near-surface redox storage and (ii) lithium ion intercalation into the bulk material. These two processes are treated with distinct kinetic and thermodynamic parameters and are assumed to proceed independently. The total measured current is assumed to be the sum of these two partial currents. We validate the model using rate-dependent cyclic voltammetry experiments, demonstrating that it captures key trends and provides physically interpretable parameters reflecting the relative contributions of surface and bulk processes. By enabling a clear separation between these mechanisms, the model offers a useful framework for analyzing pseudocapacitive materials and can guide the rational design of high-performance energy storage electrodes.

Energy - Storage↗

DOE OSTI2016

Theoretical Considerations for Improving the Pulse Power of a Battery through the Addition of a Second Electrochemically Active Material

Here, porous electrode theory is used to conduct case studies for when the addition of a second electrochemically active material can improve the pulse-power performance of an electrode. Case studies are conducted for the positive electrode of a sodium metal-halide battery and the graphite negative electrode of a lithium “rocking chair” battery. The replacement of a fraction of the nickel chloride capacity with iron chloride in a sodium metal-halide electrode and the replacement of a fraction of the graphite capacity with carbon black in a lithium-ion negative electrode were both predicted to increase the maximum pulse power by up to 40%. In general, whether or not a second electrochemically active material increases the pulse power depends on the relative importance of ohmic-to-charge transfer resistances within the porous structure, the capacity fraction of the second electrochemically active material, and the kinetic and thermodynamic parameters of the two active materials.

25 ENERGY STORAGE↗

DOE OSTI2015

The initial dissolution rates of simulated UK Magnox–ThORP blend nuclear waste glass as a function of pH, temperature and waste loading

The first comprehensive assessment of the dissolution kinetics of simulant Magnox–THORP blended UK high-level waste glass, obtained by performing a range of single-pass flow-through experiments, is reported here. Inherent forward rates of glass dissolution were determined over a temperature range of 23 to 70°C and an alkaline pH range of 8.0 to 12.0. Linear regression techniques were applied to the TST kinetic rate law to obtain fundamental parameters necessary to model the dissolution kinetics of UK high-level waste glass (the activation energy (Ea), pH power law coefficient (η) and the intrinsic rate constant (k0)), which is of importance to the post-closure safety case for the geological disposal of vitreous products. The activation energies based on B release ranged from 55 ± 3 to 83 ± 9 kJ mol–1, indicating that Magnox–THORP blend glass dissolution has a surface-controlled mechanism, similar to that of other high- level waste simulant glass compositions such as the French SON68 and LAW in the US. Forward dissolution rates, based on Si, B and Na release, suggested that the dissolution mechanism under dilute conditions, and pH and temperature ranges of this study, was not sensitive to composition as defined by HLW-incorporation rate.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Final Report: Superconducting Joints Between (RE)Ba 2 Cu 3 O 7-x Coated Conductors via Electric Field Assisted Processing

Here we report the results from a project aimed at developing a fully superconducting joint between two REBCO coated conductors using electric field processing (EFP). Due to a reduction in the budget and time period of this contract, we reduced the project scope and focused first on the key scientific issues for forming a strong bond between conductors, and subsequently focused on improving through-the-joint transport. A modified timeline and task list is shown in Table 1, summarizing accomplishments to date. In the first period, we accomplished initial surface characterization as well as rounds of EFP experiments to begin to understand processing parameters which produce well-bonded tapes. In the second phase, we explored the effects of two fundamental EFP parameters, voltage and pressure, and the limitations they place on the process. In the third phase, we achieved superconducting joints and established base characteristics of both the bonding process and the types of tapes best suited to this process. Finally, we investigated some of the parameters related to kinetics which appeared inhibit joint quality and performance.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Hardness Prediction by Incorporating Heat Transfer and Molten Pool Fluid Flow in a Multi-pass, Multi-layer Weld for Onsite Repair of Grade 91 steel

Introduction: In the current fleet of fossil-fired power plants, creep strength enhanced ferritic steels (CSEF) are used to sustain the harsh service conditions. Enhanced properties of Grade 91 steel result from tempered martensite with a fine distribution of MX and M23C6 carbides. Grade 91 steel is subjected to onsite welding repair to remedy their degradation due to extreme service condition. Knowledge of weld repairability of these steels, such as as-welded hardness distribution, is essential to establishing sound repair procedures. Experimental trial and error tests can consume a lot of time as many welding variables need to be studied. For numerical modelling, most of the multi-pass multi-layer models are based on finite element method, which are limited to solve the heat conduction equation and ignore convective heat transfer due to melt flow. Moreover, the mesh has to be pre-built based on a known or assumed weld cross-section geometry. These finite element based models thus have limited predictive capability as defects are not considered and nugget size are pre-assumed. This research aims at developing a thermal and microstructure evolution model incorporating molten pool dynamics in a multi-pass multi-layer material deposition to predict the as-welded hardness distribution. Technical Approach: All the thermal, physical, and metallurgical properties of Grade 91 as a function of temperature are collected from the literature and inputted into the thermo-fluid model based on Flow-3D, a computational fluid dynamics software. A multi-pass, multi-layer material deposition is simulated where the melting of filler wire into the molten pool is directly considered based on the volume of fluid (VOF) method. The flow behaviour of the molten pool is used to understand the formation of deposition geometry and defects. The temperature profiles during the multi-pass, multi-layer welding are calculated. The results computed using the new model are compared against the experimental data of fusion zone geometry and thermal cycles. Hardness prediction in the heat-affected zone (HAZ) are made using Johnson-Mehl-Avrami (JMA) equation for solid-state phase transformation kinetics. The JMA parameters are extracted from the experimental data available in the literature. For comparison, a standard finite element heat conduction model is also developed to predict the thermal cycles and hardness distribution in the multi-pass, multi-layer weld. Expected Result: Results obtained using the molten pool dynamic simulation versus the finite element heat conduction model are compared. Specifically, the effects of convective heat transfer on the accuracy of the calculated thermal history, bead shape and size, and HAZ hardness distribution are examined.

Modeling, Grade 91 steel, Multi-pass multi-layer d↗

DOE OSTI2025

Fostering a Guiding Multiscale Model for the Development of Advanced MgB 2 Hydrogen Storage Materials (Final Technical Report)

Project Goal and Objective. The demand for energy and for an upgraded energy infrastructure has steadily grown, as have the needs for energy independence and alternatives to our reliance on petroleum. Hydrogen is considered the most viable fuels for wide-scale implementation in the near future as it is less-polluting, non-toxic, and has more stored energy than petroleum. It is envisioned that hydrogen can eventually become the prime energy carrier, integrating the transportation, grid, and chemical sectors in a way that improves resiliency, diversifies feedstocks, and affords new economic opportunities. A key remaining challenge is the development materials with enhanced gravimetric and volumetric hydrogen storage capacities that offer a higher performance than compressed gas. These materials would eliminate the need for large-scale compression, thereby dramatically reducing the footprint and cost of gas storage. The high gravimetric and volumetric hydrogen capacities of complex hydrides has prompted an intensive investigation of the potential of this class of materials as hydrogen storage media over the past 25 years. Among the many complex hydrides that have been explored, magnesium borohydride, Mg(BH 4 ) 2 , has been found to possess the best combination of practical thermodynamic properties. These include a gravimetric H 2 density of 14.9 wt% H 2 and thermodynamics for the dehydrogenation of Mg(BH 4 ) 2 to MgB 2 (equation 1) (ΔH° = 39 kJ/mol H 2 , ΔS = 112 J/K mol H 2 ) which lie in the narrow window required Mg(BH 4 ) 2 $\Leftrightarrow$ MgB 2 + 4 H 2 (1) for reversibility under moderate pressure and temperature. However, overcoming the extremely slow kinetics of the reversible release of hydrogen by this material in the solid state is a daunting challenge. At temperatures greater than 400 °C, the borohydride releases up to 14 wt% hydrogen giving MgB 2 . We discovered that the direct re-hydrogenation of MgB 2 to Mg(BH 4 ) 2 can be accomplished under 950 bar H 2 at 400 °C. While this demonstrated that complete reversibility can be achieved, the conditions employed are far too extreme for commercial hydrogen storage applications. More recently, we found through US DOE funded research projects (EERE HyMARC and HySCOR), that hydrogen cycling, can be accomplish at much milder conditions upon modification of the borohydride or boride. Guided by these discoveries these discoveries, the objective of this research project was to obtain key information that will enable the development of a model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 . The ultimate goal of our efforts is to attain a model of this transformation that can be utilized to accelerate development further advanced materials. This project directly follows on discoveries that were made over the course of a US DOE, EERE HyMARC project that was focused on improvement of the hydrogen cycling kinetics of modified MgB 2 . We found that that mechanical milling with graphene results the desired, pronounced kinetic enhancement. The dramatic lowering of the conditions required for the hydrogenation of MgB 2 is a significant step towards overcoming its chemical inertness allowing its development as a practical onboard hydrogen storage material. However, the exact nature of the modification(s) of MgB 2 that is responsible for its activation towards hydrogenation is completely unknown. This situation is not unique, as efforts to develop hydrogen storage materials typically have a narrow focus rather than a comprehensive approach that takes atomic level bonding and structure; molecular dynamics; long range, nano- and mesoscale-structure and their interconnection all into account. The goal of this project was the development of a comprehensive, multi-scale computational model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 that can be utilized for development of higher performance versions of the modified material. Development of the model requires determination of: 1) the bulk, nano-scale, and meso-scale structural changes occurring at elevated pressure following mechano-chemical modification of MgB 2 ; 2) the reaction pathway of the reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 ; 3) the effect of elevated pressure and mechano-chemical modification on the chemical reaction pathways; 4) the interactions at solid-gas interfaces; and particle surfaces; and 5) the kinetics and thermodynamic parameters associated with each step of the hydrogenation reaction pathway. This investigation required advanced techniques as preliminary, standard XRD, 11 B NMR, and FTIR analysis showed no signs of material modification. In order to gain this level of understanding of modified MgB 2 , required the teaming of a diverse group of experts and state-of-the art experimental capabilities at the University of Hawaii at Manoa (UHM) and collaborating National Laboratories: Craig Jensen , Department of Chemistry (PI and Project Director), solid state, solution, and high pressure NMR spectroscopy; solid-state synthesis; and high pressure hydrogenation (collaboration with SNL); Godwin Severa , Hawaii Natural Energy Institute (co-PI) calorimetry; infrared and Raman spectroscopy (collaboration with NREL); Dera , high pressure X-ray diffraction including in situ experiments (collaboration with ANL); Hope Ishii , Hawaii Institute of Geophysics electron microscopy investigations (collaboration with LBNL); and Joe Brown , Mechanical Engineering , material electronic structure and electric field effects.

08 HYDROGEN↗

DOE OSTI2023

Oblique propagation and temperature effects on the resonant right-hand ion beam instability

The resonant right-hand instability (RHI) is often the dominant mode driven by reflected ions upstream of Earth’s quasi-parallel bow shock. In the tradition of Peter Gary, this paper further explores the right-hand instability using numerical solutions of the plasma dispersion relation and non-linear kinetic simulations, with parameters inspired by observations from NASA’s Magnetospheric Multiscale (MMS) mission. Agreement is found between the ion distributions in the particle-in-cell simulations and Magnetospheric Multiscale spacecraft data, which show the gyrophase bunching characteristic of the instability. The non-linear structures created by right-hand instability tend to be stronger when the plasma beta is lower. These structures have sizes of around 100 to 200 ion inertial lengths perpendicular to the magnetic field, presenting planet-sized disturbances to the magnetosphere. 2d and 3D hybrid particle-in-cell simulations show that modes with a range of propagation angles oblique to the magnetic field are excited, providing a ground to understand previous statistical studies of observed foreshock waves.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

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

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1978

Growth of single crystals by vapor transport

The primary objectives of the program were to establish basic vapor transport and crystal growth properties and to determine thermodynamic, kinetic and structural parameters relevant to chemical vapor transport systems for different classes of materials. An important aspect of these studies was the observation of the effects of gravity-caused convection on the mass transport rate and crystal morphology. These objectives were accomplished through extensive vapor transport, thermochemical and structural studies on selected Mn-chalcogenides, II-VI and IV-VI compounds.

Wiedemeier, H.↗

NASA NTRS1983

Modal test and analysis correlation

Modal testing plays a significant role in experimentally measuring the modal parameters used directly for response analysis of spacecraft or indirectly to update a mathematical model for use in response analysis. Developments in modal testing and correlation of results to analytical models are discussed. Several procedures to semi-automate correlation of resonant frequency and mode shape test data to the model have been shown to be valid for hypothetical problems but have not been successful in practice. Improving the correlation of frequencies and mode shapes does not necessarily improve the correlation of modal force coefficients. The paper discusses other parameters, such as kinetic energy and strain energy, which may be more significant in the correlation process. Because the most demanding requirement of a modal test is in determining dynamic loads, the authors asssume that objective, minimally discussing theoretical developments, summarizing their results, and giving sample data.

Wada, B. K.↗

NASA NTRS1993

Numerical Model for Isothermal and Non-Isothermal Crystallization of Liquids and Glasses

A new numerical model of isothermal and non-isothermal first order phase transformations, such as the crystallization of liquids and glasses, is presented. This model computes directly the volume fraction transformed, taking into account time-dependent nucleation rates and cluster-size-dependent growth velocities. The model is applied to the crystallization of lithium disilicate glass, using the appropriate kinetic and thermodynamic parameters. The model is used (1) to determine the validity of common methods for computing the volume fraction transformed as a function of time in isothermal experiments when a time-dependent nucleation rate is expected, (2) to simulate non-isothermal differential scanning calorimetry (DSC) studies of glass devitrification as a function of scan rate, and (3) to compute the effect of preannealing on the DSC peak parameters. A novel behavior of the nucleation rate with scan rate is predicted, arising because the relaxation of the cluster distribution cannot be described by a single relaxation time. Comparisons of the calculations with experimental data on this glass demonstrate the validity of the model.

Kelton, K. F.↗

NASA NTRS2000

Protein Crystal Growth Dynamics and Impurity Incorporation

The general concepts and theories of crystal growth are proven to work for biomolecular crystallization. This allowed us to extract basic parameters controlling growth kinetics - free surface energy, alpha, and kinetic coefficient, beta, for steps. Surface energy per molecular site in thermal units, alpha(omega)(sup 2/3)/kT approx. = 1, is close to the one for inorganic crystals in solution (omega is the specific molecular volume, T is the temperature). Entropic restrictions on incorporation of biomolecules into the lattice reduce the incorporation rate, beta, by a factor of 10(exp 2) - 10(exp 3) relative to inorganic crystals. A dehydration barrier of approx. 18kcal/mol may explain approx. 10(exp -6) times difference between frequencies of adding a molecule to the lattice and Brownian attempts to do so. The latter was obtained from AFM measurements of step and kink growth rates on orthorhombic lysozyme. Protein and many inorganic crystals typically do not belong to the Kossel type, thus requiring a theory to account for inequivalent molecular positions within its unit cell. Orthorhombic lysozyme will serve as an example of how to develop such a theory. Factors deteriorating crystal quality - stress and strain, mosaicity, molecular disorder - will be reviewed with emphasis on impurities. Dimers in ferritin and lysozyme and acetylated lysozyme, are microheterogeneous i.e. nearly isomorphic impurities that are shown to be preferentially trapped by tetragonal lysozyme and ferritin crystals, respectively. The distribution coefficient, K defined as a ratio of the (impurity/protein) ratios in crystal and in solution is a measure of trapping. For acetylated lysoyzme, K = 2.15 or, 3.42 for differently acetylated forms, is independent of both the impurity and the crystallizing protein concentration. The reason is that impurity flux to the surface is constant while the growth rate rises with supersaturation. About 3 times lower dimer concentration in space grown ferritin and lysozyme crystals might be examples explaining higher quality of the space grown protein crystal. Depletion of solution with respect to isomorphic impurities around a growing crystal may be K times deeper than with respect to the crystallizing protein.

Chernov, Alex A.↗

NASA NTRS2004

Plasma Sail Concept Fundamentals

The mini-magnetospheric plasma propulsion (M2P2) device, originally proposed by Winglee et al., predicts that a 15-km standoff distance (or 20-km cross-sectional dimension) of the magnetic bubble will provide for sufficient momentum transfer from the solar wind to accelerate a spacecraft to unprecedented speeds of 50 C80 km/s after an acceleration period of 3 mo. Such velocities will enable travel out of the solar system in period of 7 yr almost an order of magnitude improvement over present chemical-based propulsion systems. However, for the parameters of the simulation of Winglee et al., a fluid model for the interaction of M2P2 with the solar wind is not valid. It is assumed in the magnetohydrodynamic (MHD) fluid model, normally applied to planetary magnetospheres, that the characteristic scale size is much greater than the Larmor radius and ion skin depth of the solar wind. In the case of M2P2, the size of the magnetic bubble is actually less than or comparable to the scale of these characteristic parameters. Therefore, a kinetic approach, which addresses the small-scale physical mechanisms, must be used. A two-component approach to determining a preliminary estimate of the momentum transfer to the plasma sail has been adopted. The first component is a self-consistent MHD simulation of the small-scale expansion phase of the magnetic bubble. The fluid treatment is valid to roughly 5 km from the source and the steady-state MHD solution at the 5 km boundary was then used as initial conditions for the hybrid simulation. The hybrid simulations showed that the forces delivered to the innermost regions of the plasma sail are considerably ( 10 times) smaller than the MHD counterpart, are dominated by the magnetic field pressure gradient, and are directed primarily in the transverse direction.

Khazanov, G. V.↗

NASA NTRS2016

Electromagnetic Cyclotron Waves in the Solar Wind: Wind Observation and Wave Dispersion Analysis

Wind observed long-lasting electromagnetic cyclotron waves near the proton cyclotron frequency on 11 March 2005, in the descending part of a fast wind stream. Bi-Maxwellian velocity distributions are fitted for core protons, beam protons, and alpha-particles. Using the fitted plasma parameters we conduct kinetic linear dispersion analysis and find ion cyclotron and/or firehose instabilities grow in six of 10 wave intervals. After Doppler shift, some of the waves have frequency and polarization consistent with observation, thus may be correspondence to the cyclotron waves observed.

cyclotron↗

NASA NTRS2023

Oblique Propagation and Temperature Effects on the Resonant Right-Hand Ion Beam Instability

Ari Le↗