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DOE OSTI2017

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects

Molecular simulations of the adsorption of representative organic molecules onto the basal surfaces of various clay minerals were used to assess the mechanisms of enhanced oil recovery associated with salinity changes and water flooding. Simulations at the density functional theory (DFT) and classical levels provide insights into the molecular structure, binding energy, and interfacial behavior of saturate, aromatic, and resin molecules near clay mineral surfaces. Periodic DFT calculations reveal binding geometries and ion pairing mechanisms at mineral surfaces while also providing a basis for validating the classical force field approach. Through classical molecular dynamics simulations, the influence of aqueous cations at the interface and the role of water solvation are examined to better evaluate the dynamical nature of cation-organic complexes and their co-adsorption onto the clay surfaces. The extent of adsorption is controlled by the hydrophilic nature and layer charge of the clay mineral. All organic species studied showed preferential adsorption on hydrophobic mineral surfaces. However, the anionic form of the resin (decahydro-2-naphthoic acid)—expected to be prevalent at near-neutral pH conditions in petroleum reservoirs—readily adsorbs to the hydrophilic kaolinite surface through a combination of cation pairing and hydrogen bonding with surface hydroxyl groups. Analysis of cation-organic pairing in both the adsorbed and desorbed states reveals a strong preference for organic anions to coordinate with divalent calcium ions rather than monovalent sodium ions, lending support to current theories regarding low-salinity water flooding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Frontogenesis and frontal arrest of a dense filament in the oceanic surface boundary layer

The evolution of upper ocean currents involves a set of complex, poorly understood interactions between submesoscale turbulence (e.g. density fronts and filaments and coherent vortices) and smaller-scale boundary-layer turbulence. Here we simulate the lifecycle of a cold (dense) filament undergoing frontogenesis in the presence of turbulence generated by surface stress and/or buoyancy loss. This phenomenon is examined in large-eddy simulations with resolved turbulent motions in large horizontal domains using ${\sim}10^{10}$ grid points. Steady winds are oriented in directions perpendicular or parallel to the filament axis. Due to turbulent vertical momentum mixing, cold filaments generate a potent two-celled secondary circulation in the cross-filament plane that is frontogenetic, sharpens the cross-filament buoyancy and horizontal velocity gradients and blocks Ekman buoyancy flux across the cold filament core towards the warm filament edge. Within less than a day, the frontogenesis is arrested at a small width, ${\approx}100~\text{m}$ , primarily by an enhancement of the turbulence through a small submesoscale, horizontal shear instability of the sharpened filament, followed by a subsequent slow decay of the filament by further turbulent mixing. The boundary-layer turbulence is inhomogeneous and non-stationary in relation to the evolving submesoscale currents and density stratification. The occurrence of frontogenesis and arrest are qualitatively similar with varying stress direction or with convective cooling, but the detailed evolution and flow structure differ among the cases. Thus submesoscale filament frontogenesis caused by boundary-layer turbulence, frontal arrest by frontal instability and frontal decay by forward energy cascade, and turbulent mixing are generic processes in the upper ocean.

Mechanics↗

DOE OSTI2022

Trends in Downwelling Longwave Radiance Over the Southern Great Plains

Downwelling longwave radiation is an important part of the surface energy budget. Spectral trends in the downwelling longwave radiance (DLR) provide insight into the radiative drivers of climate change. In this research, we process and analyze a 23-year DLR record measured by the Atmospheric Emitted Radiance Interferometer (AERI) at the U.S. Department of Energy Atmospheric Radiation Program Southern Great Plains (SGP) site. Two AERIs were deployed at SGP with an overlapping observation period of about 10 years, which allows us to examine the consistency and accuracy of the measurements and to account for discrepancies between them due to errors associated with the instruments themselves. We then analyzed the all-sky radiance trends in DLR, which are associated with the surface warming trend at SGP during this same period and also the complex changes in meteorological conditions. For instance, the observed radiance in the CO2 absorption band follows closely the near-surface air temperature variations. The significant positive radiance trends in weak absorption channels, such as in the wings of the CO 2 band and in the weak absorption channels in the H 2 O vibration-rotational band, show earlier detectability of climate change. The magnitude of the radiance trend uncertainty in the DLR record mainly results from internal climate variability rather than from measurement error, which highlights the importance of continuing the DLR spectral measurements to unambiguously detect and attribute climate change.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1992

An installed nacelle design code using a multiblock Euler solver. Volume 1: Theory document

An efficient multiblock Euler design code was developed for designing a nacelle installed on geometrically complex airplane configurations. This approach employed a design driver based on a direct iterative surface curvature method developed at LaRC. A general multiblock Euler flow solver was used for computing flow around complex geometries. The flow solver used a finite-volume formulation with explicit time-stepping to solve the Euler Equations. It used a multiblock version of the multigrid method to accelerate the convergence of the calculations. The design driver successively updated the surface geometry to reduce the difference between the computed and target pressure distributions. In the flow solver, the change in surface geometry was simulated by applying surface transpiration boundary conditions to avoid repeated grid generation during design iterations. Smoothness of the designed surface was ensured by alternate application of streamwise and circumferential smoothings. The capability and efficiency of the code was demonstrated through the design of both an isolated nacelle and an installed nacelle at various flow conditions. Information on the execution of the computer program is provided in volume 2.

Chen, H. C.↗

DOE OSTI2021

A critical review of molybdenum sequestration mechanisms under euxinic conditions: Implications for the precision of molybdenum paleoredox proxies

The observed difference in molybdenum (Mo) mobility and isotopic fractionation under oxic versus euxinic (i.e., anoxic and sulfidic) aqueous conditions provides a sound operational basis for the use of Mo geochemical signatures in ancient sedimentary records to infer palaeoceanographic redox conditions. While Mo is known to exist predominantly as molybdate (MoO 4 2– ) in oxic waters and convert into thiomolybdate species (MoO x S 4-x 2– ) under euxinic conditions, the pathways that lead to Mo sequestration are highly debated. As mechanistic understanding of Mo sequestration is crucial for accurately reconstructing the chemistry of ancient oceans and constraining the timing and intensity of oxygenation events through Earth's history using Mo paleoproxies, we have closely examined the current proposed mechanisms for Mo sequestration across a wide range of euxinic conditions. Through compilation and comparison of such information, we aim to provide an integrated view of Mo sequestration processes, to identify the current controversies as well as the roots of such controversies, and importantly, to propose avenues for future research. Here, sequestration of Mo may occur through complexation with organic matter (OM), reactions with oxyhydroxide and sulfide mineral surfaces, incorporation into iron sulfide crystal structures, formation of Mo-sulfide, and cellular assimilation. However, several major questions remains unresolved, including whether OM complexation plays a significant role in overall sedimentary Mo accumulation, whether the reduction of Mo(VI) occurs during interaction with Fe-S clusters/precipitates and/or with OM, whether microbial enzymatic reduction of Mo(VI) is important in Mo sequestration, whether synergistic effects exist between the biological and abiotic processes in Mo sequestration, and whether differences in reactivity among the various thiomolybdate intermediate species and tetrathiomolybdate influence the Mo sequestration process. At the end of the review, the reliability of Mo paleoproxies is discussed and reevaluated.

58 GEOSCIENCES↗

NASA NTRS1978

Point source moving above a finite impedance reflecting plane - Experiment and theory

A widely used experimental version of the acoustic monopole consists of an acoustic driver of restricted opening forced by a discrete frequency oscillator. To investigate the effects of forward motion on this source, it was mounted above an automobile and driven over an asphalt surface at constant speed past a microphone array. The shapes of the received signal were compared to results computed from an analysis of a fluctuating-mass-type point source moving above a finite impedance reflecting plane. Good agreement was found between experiment and theory when a complex normal impedance representative of a fairly hard acoustic surface was used in the analysis.

Norum, T. D.↗

DOE OSTI2021

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

Density Functional Theory (DFT) is currently the most tractable choice of theoretical model used to understand the mechanistic pathways for electrocatalytic processes such as CO 2 or CO reduction. In this work, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties. We assess all four functionals against available experimental data for prediction of bulk and bare surface properties on four electrocatalytically relevant metals, Au, Ag, Cu, and Pt, and for binding CO to surfaces of these metals. To partially mitigate issues such as thermal and anharmonic corrections associated with comparing computations with experiments, molecular benchmarks against high level quantum chemistry are reported for CO complexes with Au, Ag, Cu and Pt atoms, as well as the CO–water complex and the water dimer. Overall, we find that the surface modified RPBE functional performs reliably for many of the benchmarks examined here, and the meta-GGA functionals also show promising results. Specifically B97M-rV predicts the correct site preference for CO binding on Ag and Au (the only functional tested here to do so), while RTPSS performs well for surface relaxations and binding of CO on Pt and Cu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Thermal buoyancy and Marangoni convection in a two fluid layered system - A numerical study

Thermal buoyancy and surface tension driven convection is numerically investigated in a system with two, immiscible fluids. The geometry investigated, has an open cavity configuration with the lighter fluid situated on top of the heavier fluid, forming a stable layered system. The upper fluid meniscus and the interface are assumed to be flat and undeformable in the calculations. The governing equations and boundary/interface conditions are solved by a control volume based finite difference scheme for two pairs of immiscible fluids; the water-hexadecane system and a so called generic system. The steady state calculations show, that dramatically different flows are predicted when the interfacial tension effects are included or excluded from the system model. These differences are particularly appreciable in surface tension dominated flows, that are typical of microgravity situations. Complex flow patterns, with induced secondary flows are noticed in both the fluids. In general, the overall system heat transfer is found to increase with increases in the thermal buoyancy and surface tension effects, but the behavior of the system flow and thermal fields is not easy to characterize, when different combinations of these forces are considered.

Ramachandran, N.↗

NASA NTRS2014

Mean Flow Augmented Acoustics in Rocket Systems

Oscillatory motion in solid rocket motors and liquid engines has long been a subject of concern. Many rockets display violent fluctuations in pressure, velocity, and temperature originating from the complex interactions between the combustion process and gas dynamics. The customary approach to modeling acoustic waves inside a rocket chamber is to apply the classical inhomogeneous wave equation to the combustion gas. The assumption of a linear, non-dissipative wave in a quiescent fluid remains valid while the acoustic amplitudes are small and local gas velocities stay below Mach 0.2. The converging section of a rocket nozzle, where gradients in pressure, density, and velocity become large, is a notable region where this approach is not applicable. The expulsion of unsteady energy through the nozzle of a rocket is identified as the predominate source of acoustic damping for most rocket systems. An accurate model of the acoustic behavior within this region where acoustic modes are influenced by the presence of a steady mean flow is required for reliable stability predictions. Recently, an approach to address nozzle damping with mean flow effects was implemented by French [1]. This new approach extends the work originated by Sigman and Zinn [2] by solving the acoustic velocity potential equation (AVPE) formulated by perturbing the Euler equations [3]. The acoustic velocity potential (psi) describing the acoustic wave motion in the presence of an inhomogeneous steady high-speed flow is defined by, (del squared)(psi) − (lambda/c)(exp 2)(psi) − M(dot)[M(dot)(del)(del(psi))] − 2(lambda(M/c) + (M(dot)del(M))(dot)del(psi)−2(lambda)(psi)[M(dot)del(1/c)]=0 (1) with M as the Mach vector, c as the speed of sound, and lambda as the complex eigenvalue. French apply the finite volume method to solve the steady flow field within the combustion chamber and nozzle with inviscid walls. The complex eigenvalues and eigenvector are determined with the use of the ARPACK eigensolver. The present study employs the COMSOL Multphysics framework to solve the coupled eigenvalue problem using the finite element approach. The study requires one way coupling of the CFD High Mach Number Flow (HMNF) and mathematics module. The HMNF module evaluated the gas flow inside of a solid rocket motor using St. Robert's law modeling solid propellant burn rate, slip boundary conditions, and the supersonic outflow condition. Results from the HMNF model are used by the coefficient form of the mathematics module to determine the eigenvalues of the AVPE. The mathematics model is truncated at the nozzle sonic line, where a zero flux boundary condition is self-satisfying. The remaining boundaries are modeled with a zero flux boundary condition, assuming zero acoustic absorption on all surfaces. Pertinent results from these analyses are the complex valued eigenvalue and eigenvectors. Comparisons are made to the French results to evaluate the modeling approach. A comparison of the French results with that of the present analysis is displayed in figures 1 and 2, respectively. The graphic shows the first tangential eigenvector's real (a) and imaginary (b) values.

Fischbach, Sean R.↗

DOE OSTI2024

Fluorescent, phosphorescent, magnetic resonance contrast and radioactive tracer labelling of extracellular vesicles

This review focusses on the significance of fluorescent, phosphorescent labelling and tracking of extracellular vesicles (EVs) for unravelling their biology, pathophysiology, and potential diagnostic and therapeutic uses. Various labeling strategies, such as lipid membrane, surface protein, luminal, nucleic acid, radionuclide, quantum dot labels, and metal complex-based stains, are evaluated for visualizing and characterizing EVs. Direct labelling with fluorescent lipophilic dyes is simple but generally lacks specificity, while surface protein labelling offers selectivity but may affect EV-cell interactions. Luminal and nucleic acid labelling strategies have their own advantages and challenges. Here, each labelling approach has strengths and weaknesses, which require a suitable probe and technique based on research goals, but new tetranuclear polypyridylruthenium(II) complexes as phosphorescent probes have strong phosphorescence, selective staining, and stability. Future research should prioritize the design of novel fluorescent probes and labelling platforms that can significantly enhance the efficiency, accuracy, and specificity of EV labeling, while preserving their composition and functionality. It is crucial to reduce false positive signals and explore the potential of multimodal imaging techniques to gain comprehensive insights into EVs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Surface acoustic wave generation and detection in the quantum paraelectric regime of SrTiO 3 -based heterostructures

Strontium titanate (STO), apart from being a ubiquitous substrate for complex-oxide heterostructures, possesses a multitude of strongly coupled electronic and mechanical properties. Surface acoustic wave (SAW) generation and detection offers insight into electromechanical couplings that are sensitive to quantum paraelectricity and other structural phase transitions. Propagating SAWs can interact with STO-based electronic nanostructures, in particular LaAlO 3 /SrTiO 3 (LAO/STO). Here, we report the generation and detection of SAW within LAO/STO heterointerfaces at cryogenic temperatures ( T ≥ 2 K) using superconducting interdigitated transducers. Further, the temperature dependence shows an increase in the SAW quality factor that saturates at T ≈ 8 K. The effect of backgate tuning on the SAW resonance frequency shows the possible acoustic coupling with the ferroelastic domain wall evolution. This method of generating SAWs provides a pathway towards the dynamic tuning of ferroelastic domain structures, which are expected to influence the electronic properties of complex-oxide nanostructures. Devices that incorporate SAWs may in turn help to elucidate the role of ferroelastic domain structures in mediating electronic behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2018

A Multi-Satellite Assimilation and Modeling Platform to Construct a Global and Complete view of the Hydrologic Cycle

What captivates me about the research field of satellite remote sensing of the earth system science is the opportunity to help human beings by addressing challenging questions related to the current and future availability of natural resources for domestic, agricultural, and industrial needs. For example, a continuously varying climate poses a threat to the water resource, not only in developing countries, but also in economically well-developed regions, creating the urgent need to characterize and predict its spatial and temporal availability. Specifically, my curiosity is driven by the challenge of merging cutting-edge space technology and earth observations (i.e., remote sensing) with state-of-the-art models for the purpose of improving our scientific knowledge about the variability and the change of the hydrologic cycle.The only practical way to observe the land surface processes (e.g., hydrologic cycle) on continental to global scales is via satellite remote sensing. Though remote sensing can make spatially comprehensive measurements of various components of the land surface system, it cannot provide direct information on the entire system, and the measurements represent only a snapshot in time. Physical based models may be used to continuously predict the temporal and spatial earth processes, but these predictions are often poor, due to model initialization, parameter and meteorological forcing errors, and inadequate model physics and/or resolution. Thus, an attractive prospect is to combine the strengths of land surface models and observations (and minimize the weaknesses of both) to provide a superior land surface state estimate. This is the goal of land surface data assimilation. Data assimilation provides a better estimate of the environmental states than either models or observations could individually do. The broad concept of data assimilation can be applied to various disciplines such as hydrology, ecology, environmental hazards, agriculture and economy.My research is targeted to integrating multiple satellite information having multi-sensor and multi-resolution assimilation within today's state-of-the-art hydrologic models. Multi-sensor and multi-resolution assimilation techniques represent a necessary milestone in future earth science applications because they offer the capability of comprehensively integrating disparate types of earth observations via deep-learning techniques. A multi-satellite assimilation and modeling platform will ultimately provide a robust and complete dataset to more fully understand earth's dynamics. In fact, the multi-satellite assimilation platforms build a comprehensive description of the earth processes that is geared toward accurately representing the complexity of natural and anthropogenic interactions in land surface processes. Most importantly, these platforms are suitable as decision support tools for applications across different aspects of earth system science.My recent work has focused on recent multi-sensor data assimilation techniques targeted at improving snow, soil moisture, groundwater, and terrestrial water storage hydrological states.

Girotto, Manuela↗

DOE OSTI2019

T cell activation and immune synapse organization respond to the microscale mechanics of structured surfaces

Cells have the remarkable ability to sense the mechanical stiffness of their surroundings. This has been studied extensively in the context of cells interacting with planar surfaces, a conceptually elegant model that also has application in biomaterial design. However, physiological interfaces are spatially complex, exhibiting topographical features that are described over multiple scales. This report explores mechanosensing of microstructured elastomer surfaces by CD4 + T cells, key mediators of the adaptive immune response. We show that T cells form complex interactions with elastomer micropillar arrays, extending processes into spaces between structures and forming local areas of contraction and expansion dictated by the layout of microtubules within this interface. Conversely, cytoskeletal reorganization and intracellular signaling are sensitive to the pillar dimensions and flexibility. Unexpectedly, these measures show different responses to substrate rigidity, suggesting competing processes in overall T cell mechanosensing. The results of this study demonstrate that T cells sense the local rigidity of their environment, leading to strategies for biomaterial design.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Electrochemical Machining Technology for Surface Improvements of Ni-base Superalloy Additively Manufactured Components

Additive Manufacturing’s (AM) promise and potential is of growing interest to US industries such as the energy sector. However, to move AM from prototyping to full-scale production a number of key risk areas must still be overcome, particularly the enhancing the surface finish of AM parts. Due to the industry’s desire for components fabricated from difficult to machine alloys and highly complex geometries, advanced finishing technologies are needed. This project focused on the ability to enhance the surface finish of material from the crack prone Ni-base superalloy Inconel 738 fabricated using the Arcam electron beam melting (EBM) process using the Pulsed Electrochemical Machining (PECM) process for surface enhancements. To evaluate the suitability of the PECM process, several artifacts were experimented with, each of which had increasing levels of complexity and relevancy to the industrial gas turbine sector. Ultimately, it was shown that the finish of as-built relevant EBM gas turbine airfoil surfaces could be enhanced by an average of 4x to approach an average roughness of a surface (Ra) equivalent of 1 um.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Identifying the Role of Dynamic Surface Hydroxides in the Dehydrogenation of Ti-Doped NaAlH 4

Solid-state metal hydrides are prime candidates to replace compressed hydrogen for fuel cell vehicles due to their high volumetric capacities. Sodium aluminum hydride has long been studied as an archetype for higher-capacity metal hydrides, with improved reversibility demonstrated through the addition of titanium catalysts; however, atomistic mechanisms for surface processes, including hydrogen desorption, are still uncertain. Here in this paper, operando and ex situ measurements from a suite of diagnostic tools probing multiple length scales are combined with ab initio simulations to provide a detailed and unbiased view of the evolution of the surface chemistry during hydrogen release. In contrast to some previously proposed mechanisms, the titanium dopant does not directly facilitate desorption at the surface. Instead, oxidized surface species, even on well-protected NaAlH 4 samples, evolve during dehydrogenation to form surface hydroxides with differing levels of hydrogen saturation. Additionally, the presence of these oxidized species leads to considerably lower computed barriers for H 2 formation compared to pristine hydride surfaces, suggesting that oxygen may actively participate in hydrogen release, rather than merely inhibiting diffusion as is commonly presumed. These results demonstrate how close experiment–theory feedback can elucidate mechanistic understanding of complex metal hydride chemistry and potentially impactful roles of unavoidable surface impurities.

25 ENERGY STORAGE↗

NASA NTRS1980

Lunar rock surfaces as detectors of solar processes

Lunar rock surfaces exposed at or just below the lunar surface are considered as detectors of the solar wind, solar flares and solar-derived magnetic fields through their interactions with galactic cosmic rays. The degradation of the solar detector capabilities of lunar surface rocks by meteoroid impact erosion, accreta deposition, loose dust, and sputtering, amorphous layer formation and accelerated diffusion due to solar particles and illumination is discussed, and it is noted that the complex interactions of factors affecting the outer micron of exposed surface material has so far prevented the development of a satisfactory model for a particle detector on the submicron scale. Methods for the determination of surface exposure ages based on the accumulation of light solar wind noble gases, Fe and Mg, impact craters, solar flare tracks, and cosmogenic Kr isotopes are examined, and the systematic variations in the ages determined by the various clocks are discussed. It is concluded that a means of obtaining satisfactory quantitative rate or flux data has not yet been established.

Hartung, J. B.↗

NASA NTRS1982

A new solution method for lifting surfaces in subsonic flow

A simple method for calculating the unsteady aerodynamic loadings on harmonically oscillating thin wings in subsonic flow has been developed. The method is based on a concept of concentrated lift forces. The wing is divided into the element surfaces on which lift distributions are represented by single concentrated lift forces. Since the procedure does not include any quadratures, it can be applied easily to calculate the unsteady aerodynamic loadings on complex planform wings even when they have partial span control surfaces. Numerical calculations are carried out for various wing geometries and compared with other analyses and experiments.

Ueda, T.↗

DOE OSTI2019

Manipulation of mass transport rates using bead-in-a-tube method

In ultralow Pu analyses, the gold standard is thermal ionization mass spectrometry (TIMS), which requires pure sources to achieve its performance. This purity is achieved through step-wise purifications. In this work single anion-exchange beads were trapped in tubing to allow for dynamic solution cycling over the surface of the beads to improve the rates of metal complex uptake. Rates of Pu sorption on single ~900 µm SIR-1200 and ~620 µm Reillex-HPQ beads were determined for single beads trapped in a tube with syringe pump driven dynamic solution cycling over the bead, improving sorption and desorption rates. A static control was used as a comparison. Using 238Pu to enable facile activity-based measurements, rates were determined by measuring the residual Pu after contact with beads using liquid scintillation analysis (LSA) for fixed periods of time. Syringe pump driven dynamic solution cycling results in ~5 and ~15-fold improvements in the sorption rates for SIR-1200 and Reillex-HPQ. Impacts on desorption were also examined.

Bead-in-a-tube, Mass Transport Rates↗