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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Two-dimensional ring polymer molecular dynamics determination of the MnO + + H 2 /D 2 reaction rates on a Δ-machine learned potential energy surface

In this work, we investigate the impact of nuclear quantum effects in the kinetics of the MnO + + H 2 reaction, a prototypical system for gas-phase H 2 activation by transition metal oxide ions. The DFT based potential energy surfaces (PESs) for the lowest-lying quintet and septet spin states reported in our previous work are improved by 2953 newly calculated CCSD(T)/AVDZ points using a delta-machine learning (Δ-ML) method. To examine nuclear quantum effects, the rate coefficients are computed using ring-polymer molecular dynamics (RPMD). Due to the mechanistic complexity of the reaction, two reaction coordinates are necessary to map out the free-energy surface and an extended RPMD rate theory is developed. The calculated RPMD rate coefficients on the new PES are in better agreement with experimental data. The calculated kinetic isotope effects (KIEs) range from 1.6 to 1.8, also in good agreement with the experimental values. Additionally, the converged RPMD rate coefficients are 2.3 to 3.1 times higher than their classical counterparts across the studied temperature range, suggesting the presence of moderate nuclear quantum effects in this reaction.

Liu, Yang [University of New Mexico, Albuquerque, ↗
DOE OSTI2020

Thermodynamic and Kinetic Transitions of Liquids in Nanoconfinement

Core principles of chemistry are ubiquitously invoked to shed light on the nature of molecular level interactions in nanoconfined fluids, which play a pivotal role in a wide range of processes in geochemistry, biology, and engineering. A detailed understanding of the physicochemical processes involved in the flow, structural transitions, and freezing or melting behavior of fluids confined within nanometer-sized pores of solid materials is thus of enormous importance for both basic research and technological applications. This Account provides a perspective on new insights into the thermodynamic and kinetic transitions of nanoconfined fluids in their stable and metastable forms. After briefly introducing the unique properties of mesoporous silicas from the SBA, MCM, and FDU families that serve as the confinement matrices, combining highly ordered single and bimodal mesopore architectures with tunable pore sizes in the ~2-15 nm range and narrow size distributions, recent studies on melting/freezing behavior of water confined in these host matrices are reviewed. While differential scanning calorimetry (DSC) reveals a linear relationship between melting point depression and pore size (independent of the pore shape), as predicted by the Gibbs-Thomson relation, variable temperature 2 H wide-line nuclear magnetic resonance (NMR) spectroscopy studies confirm the core-shell model of water and give evidence for a layer-by-layer freezing mechanism, which gives rise to an apparent fragile-to-strong transition in the solidification dynamics. In contrast to the freezing/melting behavior of water, the effect of nanoconfinement on the glass transition of supercooled liquids is nonuniversal and the glass transition temperature T g can either increase or decrease with the dimensionality and extent of confinement. This nonuniversal behavior is exemplified by the two glass-forming molecular liquids, glycerol and ortho-terphenyl (OTP). While glycerol shows an increase in T g and a pronounced slowdown of the rotational dynamics of the constituent molecules due to a change in the molecular packing between the bulk and the confined liquid, OTP displays a linear and confining-media-dependent depression of T g with increased confinement that is strongly influenced by the pore-liquid interface characteristics. This Account concludes with a focus on recent experimental evidence of extreme spatial and dynamical heterogeneity in both freezing and glass transition processes. This discovery was enabled by the unique mesoporous structures of SBA-16 and FDU-5, possessing bimodal architectures with two interconnected pore types of different size and shape (spherical and cylindrical). For the very first time, two melting points for water and two glass transitions for supercooled OTP, corresponding to a specific pore type, were observed. Collectively, these observations strongly suggest a close mechanistic connection between the local fluctuations in the structure and dynamics of nanoconfined liquids. Finally, while the findings reviewed in this Account provide new insights into thermodynamic and kinetic transitions of fluids, there remain many unanswered questions regarding the effects of nanoconfinement on the fundamental properties of fluids, which offer exciting future opportunities in chemical research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nanoscale Control of Intrinsic Magnetic Topological Insulator MnBi 2 Te 4 Using Molecular Beam Epitaxy: Implications for Defect Control

Intrinsic magnetic topological insulators have emerged as a promising platform to study the interplay between the topological surface states and ferromagnetism. This unique interplay can give rise to a variety of exotic quantum phenomena, including the quantum anomalous Hall effect and axion insulating states. Here, in this study, utilizing molecular beam epitaxy (MBE), we present a comprehensive study of the growth of MnBi 2 Te 4 thin films on Si (111), epitaxial graphene, and highly ordered pyrolytic graphite substrates. By combining a suite of in situ characterization techniques, we obtain critical insights into the nanoscale control of MnBi 2 Te 4 epitaxial growth. First, we extract the free energy landscape for the epitaxial relationship as a function of the in-plane angular distribution. Then, by employing an optimized layer-by-layer growth, we determine the chemical potential and Dirac point of the thin film at different thicknesses and how this quantity is manifested by the dopant compensation from different antisite defects. Overall, these results establish a foundation for understanding the growth kinetics of MnBi 2 Te 4 and pave the way for future applications of MBE-grown thin films in emerging topological quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses

Abstract It is known that deformation in disordered materials such as metallic glasses and supercooled liquids occurs via the cooperative rearrangement of atoms or constituent particles at dynamical heterogeneities, commonly regarded as point-like defects. We show via molecular-dynamics simulations that there is no apparent relationship between atomic rearrangements and the local atomic environment as measured by the atomic-level stresses, kinetic and potential energies, and the per-atom Voronoi volume. In addition, there is only a weak correlation between atomic rearrangements and the largest and smallest eigenvalues of the dynamical matrix. Our results confirm the transient nature of dynamical heterogeneities and suggest that the notion of defects may be less relevant than that of a propensity for rearrangement.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Formation of active sites on transition metals through reaction-driven migration of surface atoms

Adopting low-index single-crystal surfaces as models for metal nanoparticle catalysts has been questioned by the experimental findings of adsorbate-induced formation of subnanometer clusters on several single-crystal surfaces. Here we used density functional theory calculations to elucidate the conditions that lead to cluster formation and show how adatom formation energies enable efficient screening of the conditions required for adsorbate-induced cluster formation. We studied a combination of eight face-centered cubic transition metals and 18 common surface intermediates and identified systems relevant to catalytic reactions, such as carbon monoxide (CO) oxidation and ammonia (NH 3 ) oxidation. We used kinetic Monte Carlo simulations to elucidate the CO-induced cluster formation process on a copper surface. Scanning tunneling microscopy of CO on a nickel (111) surface that contains steps and dislocations points to the structure sensitivity of this phenomenon. Metal-metal bond breaking that leads to the evolution of catalyst structures under realistic reaction conditions occurs much more broadly than previously thought.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measurements of the ionization efficiency of protons in methane

The amount of energy released by a nuclear recoil ionizing the atoms of the active volume of detection appears “quenched” compared to an electron of the same kinetic energy. This different behavior in ionization between electrons and nuclei is described by the Ionization Quenching Factor (IQF) and it plays a crucial role in direct dark matter searches. For low kinetic energies (below 50 keV ), IQF measurements deviate significantly from common models used for theoretical predictions and simulations. We report measurements of the IQF for proton, an appropriate target for searches of Dark Matter candidates with a mass of approximately 1 GeV , with kinetic energies in between 2 keV and 13 keV in 100 mbar of methane. We used the Comimac facility in order to produce the motion of nuclei and electrons of controlled kinetic energy in the active volume, and a NEWS-G SPC to measure the deposited energy. The Comimac electrons are used as a reference to calibrate the detector with 7 energy points. A detailed study of systematic effects led to the final results well fitted by IQF (E K )=E$^α_K$ / (β+E$^α_K$) with α=0.70±0.08 and β=1.32±0.17 . In agreement with some previous works in other gas mixtures, we measured less ionization energy than predicted from SRIM simulations, the difference reaching 33% at 2 keV .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Kinetic and temperature sensitivity properties of soil exoenzymes through the soil profile down to one-meter depth at a temperate coniferous forest (Blodgett, CA)

This dataset contains data on kinetic and temperature sensitivity parameters of the exoenzymes β-glucosidase (BG), leucine/leucyl aminopeptidase (LAP) and acid phosphatase (AP) across a soil profile down to 90 cm depth at Blodgett forest, CA, USA. These data were generated to determine if kinetic and thermal properties of microbial exoenzymes involved in organic matter decomposition varied with soil depth, following variation in soil properties and microbial communities, as part of the study: Alves et al. (2021). Kinetic Properties of Microbial Exoenzymes Vary with Soil Depth but Have Similar Temperature Sensitivities Through the Soil Profile. Frontiers in Microbiology 12:3618. https://doi.org/10.3389/fmicb.2021.735282. This research was performed within the framework of the TES Belowground Biogeochemistry SFA project, in particular association with a long-term field warming experiment of the whole soil profile at Blodgett forest. Samples for this work were collected from locations representative of the field experimental plots. Potential enzyme activity rates were measured using laboratory fluorometric assays with soils collected at 0-10, 10-20, 30-40, 50-60, 60-70 and 80-90 cm deep in biological triplicates (i.e., three soil cores collected at different representative locations). Assays with each soil were conducted over a gradient of eight substrate concentrations per enzyme, and incubated at 4, 10, 16, 25, 35 or 50°C. Enzyme Michaelis-Menten kinetics were modeled over the eight substrate concentrations at each temperature, and the temperature sensitivity of the kinetic parameters was modeled over the six temperatures using linear Arrhenius/Q10 and non-linear Macromolecular Rate Theory (MMRT) models. The dataset includes the fully processed enzyme activity rate data used to model Michaelis-Menten kinetics, calculated kinetic and temperature sensitivity parameters, and basic soil and microbial biomass chemistry for each sample. All data is provided for each individual biological replicate, and kinetic and temperature sensitivity parameters are also provided as means of the biological replicates. The dataset also includes all raw measurement data and code used to parse, combine and perform the analyses described by Alves et al. (2021). For file descriptions, see the file-level metadata files: “enzymes_dataProcessed_flmd.xlsx” (processed data); “enzymes_dataRaw_flmd.xlsx” (compressed raw data and metadata); and “enzymes_code_flmd.xlsx” (compressed code). The experimental design, list of parameters measured, soil and microbial biomass chemistry data, and means of biological replicates for kinetic and temperature sensitivity parameters are also provided as human-readable tables in file “enzymeTraits_design_results_tables.xlsx”.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Wind turbine drivetrains: state-of-the-art technologies and future development trends

Abstract. This paper presents the state-of-the-art technologies and development trends of wind turbine drivetrains – the system that converts kinetic energy of the wind to electrical energy – in different stages of their life cycle: design, manufacturing, installation, operation, lifetime extension, decommissioning and recycling. Offshore development and digitalization are also a focal point in this study. Drivetrain in this context includes the whole power conversion system: main bearing, shafts, gearbox, generator and power converter. The main aim of this article is to review the drivetrain technology development as well as to identify future challenges and research gaps. The main challenges in drivetrain research identified in this paper include drivetrain dynamic responses in large or floating turbines, aerodynamic and farm control effects, use of rare-earth material in generators, improving reliability through prognostics, and use of advances in digitalization. These challenges illustrate the multidisciplinary aspect of wind turbine drivetrains, which emphasizes the need for more interdisciplinary research and collaboration.

17 WIND ENERGY↗
NASA NTRS1968

Elliptic Capture Orbits for Missions to the Near Planets

Elliptic capture orbits around Mars and Venus have often been considered as means for reducing arrival and departure energy requirements for two-way missions. It had also generally been feared that the energy savings obtained by capturing a spacecraft into a highly elliptical orbit (rather than a near circular orbit of the same periapsis) would largely be offset by the penalties incurred in aligning the semi-major axis of the ellipse in such a way as to obtain the proper orientation of the departure hyperbola. This paper, presents the results of an analysis which takes into consideration the penalties arising from the requirement to match the orientation of the elliptical orbit with the asymptote of the departure hyperbola. The scientific aspects of elliptical orbits around the target planet are discussed, and it is shown that such orbits exhibit characteristics which may be considered advantageous or disadvantageous depending on the purpose of the mission. Alignment of ' the semi-major axis of the capture, ellipse relative to the, asymptote of the escape hyperbola was found not to be a critical requirement since the kinetic energy remains high over a substantial portion of the elliptical capture orbit. This 'means that the escape stage can operate efficiently even when ignited at some angle from the true periapsis point. Considerable freedom in choosing this angle is available at little propulsive cost. The resulting latitude in the choice of angles between arrival and escape asymptotes makes it possible to consider a wide variety of interplanetary transfers and planetary staytimes without the need for separate propulsive maneuvers to realign the capture ellipse before departure., Special consideration has also been g1ven to plane change maneuvers around the planet. These may be required for reasons of orbit dynamics or scientific experimentation and are not uniquely tied to elliptical captures. The sensitivity of the mass of the excursion module to the eccentricity of the capture orbit is discussed and mass-penalty diagrams are presented. It is shown that these penalties do not materially offset the large gains obtained through the use of the elliptical capture mode.

Casal, Federico G.↗
NASA NTRS1979

Venus upper atmosphere neutral gas composition - First observations of the diurnal variations

Measurements of the composition, temperature, and diurnal variations of the major neutral constituents in the thermosphere of Venus are being made with a quadrupole mass spectrometer on the Pioneer Venus Orbiter. Concentrations of carbon dioxide, carbon monoxide, molecular nitrogen, atomic oxygen, and helium are presented, in addition to an empirical model of the data. The concentrations of the heavy gases, carbon dioxide, carbon monoxide, and molecular nitrogen, rapidly decrease from the evening terminator toward the nightside; the concentration of atomic oxygen remains nearly constant and the helium concentration increases, an indication of a nightside bulge. The kinetic temperature inferred from scale heights drops rapidly from 230 K at the terminator to 130 K at a solar zenith angle of 120 deg, and to 112 K at the antisolar point.

Niemann, H. B.↗
NASA NTRS1983

A linear analysis of the transition curve for the baroclinic annulus

A primitive equation linear model is shown to be capable of quantitatively predicting the neutral curve for a baroclinic annulus. Flows unstable to small nonaxisymmetric perturbations are assumed to lie on the nonaxisymmetric side of a transition curve, while the stable flows are on the axisymmetric side. The stability in the presence of perturbations is tested with linearized hydrostatic primitive equations. Attention is given to the fastest growing eigenmodes, demonstrating that the linear and nonlinear wave have similar structures at a particular point in the nonaxisymmetric regime. All the waves are similar to the Eddy wave except at the extreme to the transition curve, where the waves maintain little structure with height. The eddy kinetic energy is baroclinic with a potential energy suppresed by the large static stability of the basic state. Eddy dissipation is noted to be significant near all boundaries.

Miller, T. L.↗
NASA NTRS1986

Heating distribution comparison between asymmetric and symmetric blunt cones

An experiment was performed to compare the heating distribution between symmetric and asymmetric large-angle blunt cones, with cone angles of 100, 120, and 140 deg. These hot-wall data were obtained from models made from typical thermal protection insulation for proposed aeroassisted orbital transfer vehicles. Experimental data are compared with predictions using a boundary-layer integral matrix procedure with kinetics to determine how well the heating distribution over an asymmetric cone could be approximated using axisymmetric solutions for a cone and spherical segment. In addition, a relationship between the stagnation-point heat-transfer rate and the bow-shock standoff distance for these cones is discussed. The heat-distribution data from the symmetric and asymmetric cones were very similar. Numerical results compared well with the measured wall temperatures at the stagnation point but slightly underpredicted them over the conical portion of the models.

Stewart, D. A.↗
NASA NTRS1988

Passive films on magnesium anodes in primary batteries

The characteristics of the passive films over Mg anodes, which essentially govern the voltage delay of the latter, have been determined nondestructively from an analysis of the transient and steady-state response of the electrode potential to low amplitude galvanostatic polarization under various experimental conditions viz., with different corrosion inhibitor coatings on Mg, after various periods of ageing of anode in solutions containing corrosion inhibitors, at various low temperatures etc. Using these parameters, the kinetics of film build-up or dissolution under these conditions have been monitored. The morphology of the anode film has been verified with scanning electron microscopy. Similar transients at low temperatures point out a steep rise in the film resistivity which is essentially responsible for the severe voltage delay. Finally, possible application of this technique in secondary Li batteries to improve cycling characteristics of the Li anode has been pointed out.

Ratnakumar, B. V.↗
NASA NTRS1991

Proper orthogonal decomposition based turbulence modeling

The proper orthogonal decomposition is utilized to provide one mode estimates of various turbulence quantities in the near-wall region of the turbulent boundary layer. The experimental data of Herzog (1986) and the direct numerical simulation (DNS) results of Zang (1991) proved the two-point correlation tensor. The correlation tensor is then used as the kernel in the integral eigenvalue problem from which the proper orthogonal modes are obtained. The one mode estimates of the turbulent kinetic energy, dissipation, and triple moments all exhibit the proper asymtotic behavior near the wall. As a validation test, a model for the triple moments is developed and its near-wall behavior is studied. This information can then be used to obtain an estimate of the damping function near the wall, which is then compared to known existing behavior. Since this is an initial investigation, the streamwise and spanwise dependence is surpressed and only the wall normal direction (y+) behavior of various turbulence statistics near the wall is studied. Before examining one mode estimates of the triple moments and the dissipation (on which the model is based), various second order moments are examined. If these do not exhibit the proper behavior near the wall (as discussed by Speziale et al 1990) it does not seem reasonable to expect the one mode estimate of the triple moment and dissipation to have the right behavior. Only the results obtained using the experimental data of Herzog are discussed since the results from the simulations of Zang exhibit similar behavior as discussed above.

Glauser, Mark N.↗
NASA NTRS2013

Atomic Force Microscope Mediated Chromatography

The atomic force microscope (AFM) is used to inject a sample, provide shear-driven liquid flow over a functionalized substrate, and detect separated components. This is demonstrated using lipophilic dyes and normal phase chromatography. A significant reduction in both size and separation time scales is achieved with a 25-micron-length column scale, and one-second separation times. The approach has general applications to trace chemical and microfluidic analysis. The AFM is now a common tool for ultra-microscopy and nanotechnology. It has also been demonstrated to provide a number of microfluidic functions necessary for miniaturized chromatography. These include injection of sub-femtoliter samples, fluidic switching, and sheardriven pumping. The AFM probe tip can be used to selectively remove surface layers for subsequent microchemical analysis using infrared and tip-enhanced Raman spectroscopy. With its ability to image individual atoms, the AFM is a remarkably sensitive detector that can be used to detect separated components. These diverse functional components of microfluidic manipulation have been combined in this work to demonstrate AFM mediated chromatography. AFM mediated chromatography uses channel-less, shear-driven pumping. This is demonstrated with a thin, aluminum oxide substrate and a non-polar solvent system to separate a mixture of lipophilic dyes. In conventional chromatographic terms, this is analogous to thin-layer chromatography using normal phase alumina substrate with sheardriven pumping provided by the AFM tip-cantilever mechanism. The AFM detection of separated components is accomplished by exploiting the variation in the localized friction of the separated components. The AFM tip-cantilever provides the mechanism for producing shear-induced flows and rapid pumping. Shear-driven chromatography (SDC) is a relatively new concept that overcomes the speed and miniaturization limitations of conventional liquid chromatography. SDC is based on a sliding plate system, consisting of two flat surfaces, one of which has a recessed channel. A fluid flow is produced by axially sliding one plate past another, where the fluid has mechanical shear forces imposed at each point along the channel length. The shear-induced flow rates are very reproducible, and do not have pressure or voltage gradient limitations. SDC opens up a new range of enhanced separation kinetics by permitting the sample confinement with submicron dimensions. Small, highly confined liquid is advantageous for chromatographic separation because the separation rate is known to scale according to the square of the confined sample diameter. In addition, because shear-driven flows are not limited by fluid velocity, shear-driven liquid chromatography may provide up to 100,000 plate efficiency.

Anderson, Mark S.↗
NASA NTRS2016

Constraining Hesperian martian PCO2 from mineral analysis at Gale crater

Carbon dioxide is an essential atmospheric component in martian climate models that attempt to reconcile a faint young sun with planet-wide evidence of liquid water at the planets surface in the Noachian and Early Hesperian. Current estimates of ancient martian CO2 levels, derived from global inventories of carbon, and orbital detections of Noachian and Early Hesperian clay mineral-bearing terrains indicate CO2 levels that are unable to support warm and wet conditions. These estimates are subject to various sources of uncertainty however. Mineral and contextual sedimentary environmental data collected by the Mars Science Laboratory rover Curiosity in Gale Crater provide a more direct means of estimating the atmospheric partial pressure of CO2 (PCO2) coinciding with a long-lived lake system in Gale crater at ~3.5 Ga. Results from a reaction-transport model, which simulates mineralogy observed within the Sheepbed member at Yellowknife Bay by coupling mineral equilibria with carbonate precipitation kinetics and rates of sedimentation, indicate atmospheric PCO2 levels in the 10’s mbar range. At such low PCO2 levels, climate models are unable to warm Hesperian Mars anywhere near the freezing point of water and other gases are required to raise atmospheric pressure to prevent lakes from boiling away. Thus, lacustrine features of Gale formed in a cold environment by a mechanism yet to be determined, or the climate models still lack an essential component that would serve to elevate surface temperatures, at least temporally and/or locally, on Hesperian Mars. Our results also impose restrictions on the potential role of atmospheric CO2 in inferred warmer conditions of the Noachian.

Bristow, T. F.↗
NASA NTRS1974

Hydraulic concentration of magnetic fields in the solar photosphere. I - Turbulent pumping

Observations suggest that most of the magnetic flux through the solar photosphere is concentrated in vertical filaments in the supergranule boundaries. Each filament appears to contain about 3 times 10 to the 18-th power maxwells, in the form of a field of 500 gauss or more, over a diameter of 700 km or less. The magnetic energy density in the filaments is 100 times the observed kinetic energy density of the observed supergranule motions, but comparable to the kinetic energy density of the granules. Force-free field configurations cannot duplicate the observational numbers, nor can such cooling effects as are believed responsible for the intense fields in sunspot umbrae. We point out a simple hydraulic mechanism (turbulent pumping) that appears to account for the observed concentration of fields.

Parker, E. N.↗
NASA NTRS1983

Large-amplitude hydromagnetic waves in collisionless relativistic plasma - Exact solution for the fast-mode magnetoacoustic wave

An exact nonlinear solution is found to the relativistic kinetic and electrodynamic equations (in their hydromagnetic limit) that describes the large-amplitude fast-mode magnetoacoustic wave propagating normal to the magnetic field in a collisionless, previously uniform plasma. It is pointed out that a wave of this kind will be generated by transverse compression of any collisionless plasma. The solution is in essence independent of the detailed form of the particle momentum distribution functions. The solution is obtained, in part, through the method of characteristics; the wave exhibits the familiar properties of steepening and shock formation. A detailed analysis is given of the ultrarelativistic limit of this wave.

Barnes, A.↗