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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Quantum molecular dynamics of warm dense iron and a five-phase equation of state

Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7–30/ cm 3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014)]. Here, our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. Finally, these results are then incorporated with previous studies to generate a five-phase equation of state for iron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Populus PtrbHLH011 Is a Transcriptional Co‐Regulator Involved in the Activation of Cell Wall Biosynthesis by Iron Deprivation

The lack of a mechanistic understanding of the environmental plasticity of secondary cell wall (SCW) biosynthesis restricts large-scale biomass and bioenergy production on marginal lands. Using Populus (poplar), a key bioenergy crop, we discovered that iron deprivation, a prevalent abiotic stress on marginal lands, stimulates SCW biosynthesis in stems. We identified the transcription factor PtrbHLH011 as a critical regulator underlying this response. Through integrated analyses involving phenotypic characterisation of PtrbHLH011 knockout and overexpression plants, functional genomics and molecular investigations, we established that PtrbHLH011 functions as a central regulator of SCW biosynthesis, iron homeostasis and flavonoid biosynthesis by directly repressing essential genes in these pathways. Iron deprivation downregulates PtrbHLH011 expression, subsequently activating these biosynthetic pathways. Notably, cytosine base editing-based knockout of PtrbHLH011 significantly enhanced plant growth, yielding up to a 110% increase in stem diameter and a 300% increase in leaf iron content. These findings present a novel regulatory mechanism linking environmental iron availability to SCW biosynthesis and illustrate a practical strategy to improve biomass yield on iron-deficient marginal lands. Furthermore, our mechanistic insights into PtrbHLH011 target recognition and regulation provide a valuable foundation for precise manipulation of gene regulatory networks, facilitating the development of high-performance bioenergy crops adapted to marginal environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Equation of State Measurements on Iron Near the Melting Curve at Planetary Core Conditions by Shock and Ramp Compressions

The outer core of the Earth is composed primarily of liquid iron, and the inner core boundary is governed by the intersection of the melt line and the geotherm. While there are many studies on the thermodynamic equation of state for solid iron, the equation of state of liquid iron is relatively unexplored. In this work, we use dynamic compression to diagnose the high-pressure liquid equation of state of iron by utilizing the shock-ramp capability at Sandia National Laboratories’ Z-Machine. This technique enables measurements of material states off the Hugoniot by initially shocking samples and subsequently driving a further, shockless compression. Planetary studies benefit greatly from isentropic, off-Hugoniot experiments since they can cover pressure-temperature (P-T) conditions that are close to adiabatic profiles found in planetary interiors. We used this method to drive iron to P-T conditions similar to those of the Earth’s outer-inner core boundary, along an elevated-temperature isentrope in the liquid from 275 GPa to 400 GPa. We derive the equation of state using a hybrid backward integration – forward Lagrangian technique on particle velocity traces to determine the pressure-density history of the sample. Our results are in excellent agreement with SESAME 92141, a previously published equation of state table. With our data and previous experimental data on liquid iron we provide new information on the iron melting line and derive new parameters for a Vinet-based equation of state. The table and our parameterized equation of state are applied to provide an updated means of modeling the pressure, mass, and density of liquid iron cores in exoplanetary interiors.

58 GEOSCIENCES↗
NASA NTRS1991

Combined magnetic vector-scalar potential finite element computation of 3D magnetic field and performance of modified Lundell alternators in Space Station applications

A method of combined use of magnetic vector potential (MVP) based finite element (FE) formulations and magnetic scalar potential (MSP) based FE formulations for computation of three-dimensional (3D) magnetostatic fields is developed. This combined MVP-MSP 3D-FE method leads to considerable reduction by nearly a factor of 3 in the number of unknowns in comparison to the number of unknowns which must be computed in global MVP based FE solutions. This method allows one to incorporate portions of iron cores sandwiched in between coils (conductors) in current-carrying regions. Thus, it greatly simplifies the geometries of current carrying regions (in comparison with the exclusive MSP based methods) in electric machinery applications. A unique feature of this approach is that the global MSP solution is single valued in nature, that is, no branch cut is needed. This is again a superiority over the exclusive MSP based methods. A Newton-Raphson procedure with a concept of an adaptive relaxation factor was developed and successfully used in solving the 3D-FE problem with magnetic material anisotropy and nonlinearity. Accordingly, this combined MVP-MSP 3D-FE method is most suited for solution of large scale global type magnetic field computations in rotating electric machinery with very complex magnetic circuit geometries, as well as nonlinear and anisotropic material properties.

Wang, Ren H.↗
DOE OSTI2017

Indirect searches of Galactic diffuse dark matter in INO-MagICAL detector

Here, the signatures for the existence of dark matter are revealed only through its gravitational interaction. Theoretical arguments support that the Weakly Interacting Massive Particle (WIMP) can be a class of dark matter and it can annihilate and/or decay to Standard Model particles, among which neutrino is a favorable candidate. We show that the proposed 50 kt Magnetized Iron CALorimeter (MagICAL) detector under the India-based Neutrino Observatory (INO) project can play an important role in the indirect searches of Galactic diffuse dark matter in the neutrino and antineutrino mode separately. We present the sensitivity of 500 kt·yr MagICAL detector to set limits on the velocity-averaged self-annihilation cross-section ($\langle$σv$\rangle$) and decay lifetime (τ) of dark matter having mass in the range of 2 GeV ≤ m χ ≤ 90 GeV and 4 GeV ≤ m χ ≤ 180 GeV respectively, assuming no excess over the conventional atmospheric neutrino and antineutrino fluxes at the INO site. Our limits for low mass dark matter constrain the parameter space which has not been explored before. We show that MagICAL will be able to set competitive constraints, $\langle$σv$\rangle$ ≤ 1.87 × 10 -24 cm 3 s -1 for χχ→$ν\overline{v}$ χχ→$ν\overline{v}$ and τ ≥ 4.8 × 10 24 s for χ → $ν\overline{v}$ χ → $ν\overline{v}$ at 90% C.L. (1 d.o.f.) for m χ = 10 GeV assuming the NFW as dark matter density profile.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Bifunctional application of lithium ferrites (Li 5 FeO 4 and LiFeO 2 ) during carbon monoxide (CO) oxidation and chemisorption processes. A catalytic, thermogravimetric and theoretical analysis

The CO oxidation and subsequent CO 2 chemisorption processes were evaluated using two lithium ferrites, Li 5 FeO 4 and LiFeO 2 , as possible catalytic and captor materials. The analysis of the bifunctional process was dynamic and isothermally evaluated using catalytic and thermogravimetric techniques, while solid final products were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and temperature programmed desorption (TPD). These experiments were performed using a CO-O 2 mixture or only CO as gas flows. In addition, different ab initio thermodynamic calculations were performed to elucidate the theoretical viability of these processes. Thermogravimetric and catalytic results clearly showed that both lithium ferrites were able to perform the CO oxidation and CO 2 chemical capture. The efficiency and reaction mechanism varied as a function of the lithium ferrite (Li 5 FeO 4 or LiFeO 2 ), gas mixture and temperature. As it would be expected, Li 5 FeO 4 sample presented better chemisorption properties than LiFeO 2 , regardless the gas mixture employed (CO or CO+O 2 ). Moreover, catalytic tests showed that the reaction process was produced even in the oxygen absence. Here, in such a case, both lithium ferrites released the oxygen necessary for the oxidation process with a consequent iron reduction, as it was observed by XRD. Based on the obtained experimental and theoretical results, reaction mechanisms were proposed for each lithium ferrite into this bifunctional process. Finally, the best catalytic behavior was obtained with the Li 5 FeO 4 -CO-O 2 system, where high CO conversions (50–75%) were observed between 500–650 °C and T > 800 °C. Also according to TGA results, this system at T > 700 °C presented the highest ability for capture the CO 2 previously formed during the CO oxidation process (~45%).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Comparison of the safety-related physical and combustion properties of liquid hydrogen and liquid natural gas in the context of the SF-BREEZE high-speed fuel-cell ferry

Here, we review liquid hydrogen (LH 2 ) as a maritime vessel fuel, from descriptions of its fundamental properties to its practical application and safety aspects, in the context of the San Francisco Bay Renewable Energy Electric Vessel with Zero Emissions (SF-BREEZE) high-speed fuel-cell ferry. Since marine regulations have been formulated to cover liquid natural gas (LNG) as a primary propulsion fuel, we frame our examination of LH 2 as a comparison to LNG, for both maritime use in general, and the SF-BREEZE in particular. Due to weaker attractions between molecules, LH 2 is colder than LNG, and evaporates more easily. We describe the consequences of these physical differences for the size and duration of spills of the two cryogenic fuels. The classical flammability ranges are reviewed, with a focus on how fuel buoyancy modifies these combustion limits. We examine the conditions for direct fuel explosion (detonation) and contrast them with initiation of normal (laminar) combustion. Direct fuel detonation is not a credible accident scenario for the SF-BREEZE. For both fuels, we review experiments and theory elucidating the deflagration to detonation transition (DDT). LH 2 fires have a shorter duration than energy-equivalent LNG fires, and produce significantly less thermal radiation. The thermal (infrared) radiation from hydrogen fires is also strongly absorbed by humidity in the air. Hydrogen permeability is not a leak issue for practical hydrogen plumbing. We describe the chemistry of hydrogen and methane at iron surfaces, clarifying their impact on steel-based hydrogen storage and transport materials. These physical, chemical and combustion properties are pulled together in a comparison of how a LH 2 or LNG pool fire on the Top Deck of the SF-BREEZE might influence the structural integrity of the aluminum deck. Neither pool fire scenario leads to net heating of the aluminum decking. Overall, LH 2 and LNG are very similar in their physical and combustion properties, thereby posing similar safety risks. For ships utilizing LH 2 or LNG, precautions are needed to avoid fuel leaks, minimize ignition sources, minimize confined spaces, provide ample ventilation for required confined spaces, and to monitor the enclosed spaces to ensure any fuel accumulation is detected far below the fuel/air mix threshold for any type of combustion.

08 HYDROGEN↗
DOE OSTI2014

Conversion of pure spin current to charge current in amorphous bismuth

Spin Hall angle and spin diffusion length in amorphous bismuth (Bi) are investigated by using conversion of a pure spin current to a charge current in a spin pumping technique. In Bi/Ni{sub 80}Fe{sub 20}/Si(100) sample, a clear direct current (DC) electromotive force due to the inverse spin Hall effect of the Bi layer is observed at room temperature under a ferromagnetic resonance condition of the Ni{sub 80}Fe{sub 20} layer. From the Bi thickness dependence of the DC electromotive force, the spin Hall angle and the spin diffusion length of the amorphous Bi film are estimated to be 0.02 and 8 nm, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A method for preparation and cleaning of uniformly sized arsenopyrite particles

The oxidative dissolution of sulfide minerals, such as arsenopyrite (FeAsS), is of critical importance in many geochemical systems. A comprehensive understanding of their dissolution rates entails careful preparation of the mineral surface. Measurements of dissolution rates of arsenic from arsenopyrite are dependent on the size and degree of oxidation of its particles, among other factors. In this work, a method was developed for preparation and cleaning of arsenopyrite particles with size range of 150–250 μm. Four different cleaning methods were evaluated for effectiveness based on the removal of oxidized species of iron (Fe), arsenic (As) and sulfur (S) from the surface. The percentage oxidation of the surface was determined using X-ray photoelectron spectroscopy (XPS), and surface stoichiometry was measured using scanning electron microscopy – energy dispersive X-ray spectroscopy (SEM-EDS). Results indicate that sonicating the arsenopyrite particles and then cleaning them with 12N HCl followed by 50% ethanol, and drying in nitrogen was the most effective method. This method was successful in greatly reducing the oxide species of Fe while completely removing oxides of As and S from the arsenopyrite surface. Although sonication and acid cleaning have been widely used for mineral preparation, the method described in this study can significantly reduce grain size heterogeneity as well as surface oxidation, which enables greater control in surface and dissolution experiments.

58 GEOSCIENCES↗
NASA NTRS1980

Steady-state wear and friction in boundary lubrication studies

A friction and wear study was made at 20 C to obtain improved reproducibility and reliability in boundary lubrication testing. Ester-base and C-ether-base fluids were used to lubricate a pure iron rider in sliding contact with a rotating M-50 steel disk in a friction and wear apparatus. Conditions included loads of 1/2 and 1 kg and sliding velocities of 3.6 to 18.2 m/min in a dry air atmosphere and stepwise time intervals from 1 to 250 min for wear measurements. The wear rate results were compared with those from previous studies where a single 25 min test period was used. Satisfactory test conditions for studying friction and wear in boundary lubrication for this apparatus were found to be 1 kg load; sliding velocities of 7.1 to 9.1 m/min (50 rpm disk speed); and use of a time stepwise test procedure. Highly reproducible steady-state wear rates and steady-state friction coefficients were determined under boundary conditions. Wear rates and coefficients of friction were constant following initially high values during run-in periods.

Loomis, W. R.↗
NASA NTRS1981

Evaluation of boundary lubricants using steady-state wear and friction

A friction and wear study was made at 20 C to establish operating limits and procedures for obtaining improved reproducibility and reliability in boundary lubrication testing. Ester base and C-other base fluids were used to lubricate a pure iron rider in sliding contact with a rotating M-50 steel disk in a pin-on-disk apparatus. Results of a parametric study with varying loads and speeds slowed that satisfactory test conditions for studying the direction and wear characteristics in the boundary lubrication regime with this test device were found to be 1 kilogram load; 7 to 9 meters-per-minute (50 rpm) surface speed; dry air test atmosphere (less than 100 ppm H2O); and use of a time stepwise procedure for measuring wear. Highly reproducible steady-state wear rates resulted from the two fluid studies which had a linearity of about 99 percent after initially higher wear rates and friction coefficients during run-in periods of 20 to 40 minutes.

Loomis, W. R.↗
DOE OSTI2018

Spin Hall-induced auto-oscillations in ultrathin YIG grown on Pt

We experimentally study nanowire-shaped spin-Hall nano-oscillators based on nanometer-thick epitaxial films of Yttrium Iron Garnet grown on top of a layer of Pt. We show that, although these films are characterized by significantly larger magnetic damping in comparison with the films grown directly on Gadolinium Gallium Garnet, they allow one to achieve spin current-driven auto-oscillations at comparable current densities, which can be an indication of the better transparency of the interface to the spin current. These observations suggest a route for improvement of the flexibility of insulator-based spintronic devices and their compatibility with semiconductor technology.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulating regional workforce impacts of decarbonizing integrated steelmaking

Global efforts to mitigate climate change are increasing pressure on heavy manufacturing industries to decarbonize production. The iron and steel industry is responsible for 7% of CO 2 emissions globally (2% in the United States) and is often a major employer in the regions where iron and steel is produced. Understanding the future prospects for workers in regions with high CO 2 emitting industries—including impacts of phasing out or evolving such industries—will be critical for informing regional economic and clean energy strategies. We simulate the impact of an “in-place” transition that replaces today’s integrated production with direct reduced iron (DRI) used in electric arc furnaces (EAFs), using Southwest Pennsylvania as an application of our generalizable approach. Our results suggest that the integrated steelmaking workforce today has the skills, knowledge, and abilities (SKAs) to fill over 95% of all jobs required by DRI/EAF facilities, but the number of jobs is only 25% of those at integrated plants. We also find that some occupational groups have greater general transferability into the broader job market, while other groups, such as production workers, are ill-equipped today based on current SKAs to transition out of the iron and steel industry. Our methodology further suggests factors that limit transitions: Around 85% of occupations are more limited by missing skills, while 15% are more limited by insufficient wages. These results may help to improve the design of social policy and the targeting of retraining programs, while the simulation approach can be readily adapted for other regions and industries.

decarbonization↗
DOE OSTI2014

Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

The applicability of ab initio multireference wavefunction-based methods to the study of magnetic complexes has been restricted by the quickly rising active-space requirements of oligonuclear systems and dinuclear complexes with S > 1 spin centers. Ab initio density matrix renormalization group (DMRG) methods built upon an efficient parameterization of the correlation network enable the use of much larger active spaces, and therefore may offer a way forward. Here, we apply DMRG-CASSCF to the dinuclear complexes [Fe{sub 2}OCl{sub 6}]{sup 2−} and [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+}. After developing the methodology through systematic basis set and DMRG M testing, we explore the effects of extended active spaces that are beyond the limit of conventional methods. We find that DMRG-CASSCF with active spaces including the metal d orbitals, occupied bridging-ligand orbitals, and their virtual double shells already capture a major portion of the dynamic correlation effects, accurately reproducing the experimental magnetic coupling constant (J) of [Fe{sub 2}OCl{sub 6}]{sup 2−} with (16e,26o), and considerably improving the smaller active space results for [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+} with (12e,32o). For comparison, we perform conventional MRCI+Q calculations and find the J values to be consistent with those from DMRG-CASSCF. In contrast to previous studies, the higher spin states of the two systems show similar deviations from the Heisenberg spectrum, regardless of the computational method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Removal of Iron and Copper Ions from the Liquid Phase by Modified Polymeric Membranes

Preparation of polymeric membranes based on cellulose acetate and modified by adding different amounts of a pore generating agent, which was polyvinylpyrrolidone (PVP), is presented and potential application of the membranes obtained for the removal of iron and copper ions from liquid phase is examined. Addition of various amounts of PVP has an impact on the physical (porosity, equilibrium water content and permeability) and chemical (content of the surface oxygen group, pH) properties of the membranes obtained. Filtration of iron and cupper solution leads to significant changes in the total content of surface oxygen groups, however the acidic oxygen groups remain dominant. With the content of PVP increasing within a certain range, the membrane permeability is improved. The membranes obtained show higher efficiency in removal of Fe{sup 3+} than Cu{sup 2+} ions, but with increasing content of PVP the efficiency in iron ions removal decreases and the total filtration resistance decreases after filtration of iron ions solutions.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Experimental and Theoretical Studies of Interstellar Grains

Steady state vibrational populations of SiO and CO in dilute black body radiation fields were calculated as a function of total pressure, kinetic temperature and chemical composition of the gas. Approximate calculations for polyatomic molecules are presented. Vibrational disequilibrium becomes increasingly significant as total pressure and radiation density decrease. Many regions of postulated grain formation are found to be far from thermal equilibrium before the onset of nucleation. Calculations based upon classical nucleation theory or equilibrium thermodynamics are expected to be of dubious value in such regions. Laboratory measurements of the extinction of small iron and magnetite grains were made from 195 nm to 830 nm and found to be consistent with predictions based upon published optical constants. This implies that small iron particles are not responsible for the 220 nm interstellar extinction features. Additional measurements are discussed.

Nuth, J. A., III↗