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DOE OSTI2024

Ca-dimers, solvent layering, and dominant electrochemically active species in Ca(BH4)2 in THF

Abstract Divalent ions (Mg, Ca, and Zn) are being considered as competitive, safe, and earth-abundant alternatives to Li-ion electrochemistry, but present challenges for stable cycling due to undesirable interfacial phenomena. We explore the formation of electroactive species in the electrolyte Ca(BH 4 ) 2 ∣THF using molecular dynamics coupled with a continuum model of bulk and interfacial speciation. Free-energy analysis and unsupervised learning indicate a majority population of neutral Ca dimers and monomers with diverse molecular conformations and an order of magnitude lower concentration of the primary electroactive charged species – the monocation, $${\rm{CaBH}}_{4}^{+}$$ CaBH 4 + – produced via disproportionation of neutral complexes. Dense layering of THF molecules within ~1 nm of the electrode surface strongly modulates local electrolyte species populations. A dramatic increase in monocation population in this interfacial zone is induced at negative bias. We see no evidence for electrochemical activity of fully-solvated Ca 2+ . The consequences for performance are discussed in light of this molecular-scale insight.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

A New Methodology for Turbulence Modelers Using DNS Database Analysis

Many industrial applications in such fields as aeronautical, mechanical, thermal, and environmental engineering involve complex turbulent flows containing global separations and subsequent reattachment zones. Accurate prediction of this phenomena is very important because separations influence the whole fluid flow and may have an even bigger impact on surface heat transfer. In particular, reattaching flows are known to be responsible for large local variations of the local wall heat transfer coefficient as well as modifying the overall heat transfer. For incompressible, non-buoyant situations, the fluid mechanics have to be accurately predicted in order to have a good resolution of the temperature field.

Parneix, S.↗

NASA NTRS2012

Keck/NIRC2 Imaging of the Warped, Asymmetric Debris Disk Around HD 32297

We present Keck/NIRC2 K(sub s) band high-contrast coronagraphic imaging of the luminous debris disk around the nearby, young A star HD 32297 resolved at a projected separation of r = 0.3 - 2.5" (approx equals 35 - 280 AU). The disk is highly warped to the north and exhibits a complex, "wavy" surface brightness profile interior to r approx equals 110 AU, where the peaks/plateaus in the profiles are shifted between the NE and SW disk lobes. The SW side of the disk is 50 - 100% brighter at r = 35 - 80 AU, and the location of its peak brightness roughly coincides with the disk's mm emission peak. Spectral energy distribution modeling suggests that HD 32297 has at least two dust populations that may originate from two separate belts likely at different locations, possibly at distances coinciding with the surface brightness peaks. A disk model fur a single dust belt including a phase function with two components and a 5 - 10 AU pericenter offset explains the disk's warped structure and reproduces some of the surface brightness profile's shape (e.g. the overall "wavy" profile, the SB peak/plateau shifts) but more poorly reproduces the disk's brightness asymmetry and the profile at wider separations (r > 110 AU). Although there may be a1ternate explanations, agreement between the SW disk brightness peak and disk's peak rom emission is consistent with an overdensity of very small, sub-blowout-sized dust and large, 0.1 - 1 mm-sized grains at approx equal 45 AU tracing the same parent population of planetesimals. New near-IR and submm observations may be able to clarify whether even more complex grain scattering properties or dynamical sculpting by an unseen planet are required to explain HD 32297's disk structure.

Currie, Thayne↗

DOE OSTI2021

Transport and Assembly of Magnetic Surface Rotors**

This minireview focuses on recent advances with surface magnetic rotors, namely field-responsive spherical or anisotropic microparticles that translate close to, or are embedded in a confining surface. The application of external magnetic modulations allows these microscopic wheels to be remotely spun and steered while also tuning their interactions and inducing assembly from a collection of disordered, moving units. With optical microscopy one can observe and characterize the complex collective phenomena that emerge in dissipative colloidal systems driven far from equilibrium by external fields. From a technological point of view, magnetic surface rotors envisage implementation into microfluidic devices, and can be used for drug delivery, mixing as well as a model system for biological active matter.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The black hole interior from non-isometric codes and complexity

Quantum error correction has given us a natural language for the emergence of spacetime, but the black hole interior poses a challenge for this framework: at late times the apparent number of interior degrees of freedom in effective field theory can vastly exceed the true number of fundamental degrees of freedom, so there can be no isometric (i.e. inner-product preserving) encoding of the former into the latter. In this paper we explain how quantum error correction nonetheless can be used to explain the emergence of the black hole interior, via the idea of “non-isometric codes protected by computational complexity”. We show that many previous ideas, such as the existence of a large number of “null states”, a breakdown of effective field theory for operations of exponential complexity, the quantum extremal surface calculation of the Page curve, post-selection, “state-dependent/state-specific” operator reconstruction, and the “simple entropy” approach to complexity coarse-graining, all fit naturally into this framework, and we illustrate all of these phenomena simultaneously in a soluble model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Drivers of Dry Day Sensitivity to Increased CO 2

Persistent precipitation deficits are among the most impactful consequences of global warming. Here we focus on changes in the annual number of dry days (NDD) and in the annual maximum length of dry spells due to a quadrupling of atmospheric CO 2 . We use atmosphere-only simulations to decompose the projected changes into additive contributions. A fast adjustment leads to a global increase in NDD despite notable regional exceptions (e.g., South Asia and Sahel). The effect of the uniform component of the surface ocean warming is model-dependent but shapes the regional distribution of the NDD response in each model. Finally, the ocean warming pattern also contributes to large uncertainties, likely through contrasting changes in large-scale circulation. Our results thus highlight the complexity of the NDD response, with policy-relevant practical implications for mitigation and adaptation strategies.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

The hypersonic double ellipse in rarefied flow

The problem of the hypersonic double ellipse in rarefied flow is treated by a particle method using the collision model first described by McDonald (1988). In the approach used here, the computational overhead is reduced by using simple cubic cells. The problem of the definition of complex geometries is addressed by developing an algorithm to define the relation of a body surface to the network of cells.

Feiereisen, William J.↗

NASA NTRS1997

An Assessment of the Regional Distribution of the Oxygen-Isotope Ratio in Northeastern Canada

A compilation of mean values of the oxygen-isotope ratio relative to standard mean ocean Water for 22 sites representative of conditions in north-eastern Canada is complemented with data on mean annual surface temperature, latitude, surface elevation, and mean annual shortest distance to open ocean denoted by the 10% sea-ice concentration boundary. Stepwise regression analysis is used to develop a multivariate model suitable to infer the distribution of 6 1"0 in an area of complex topography and possibly mixed source of advected water vapor. The best model is produced by a run in the backward mode at the 95% confidence level in which only temperature, latitude and distance to the open ocean remain in the model (the correlation coefficient is 0.915, the adjusted coefficient of determination is 0.809, the root mean square residual is 1.62). This model is similar to the best 6180 predictive model derived elsewhere for Greenland, suggesting a common principal source of advected moisture.

Giovinetto, Mario B.↗

NASA NTRS2003

Crustal Deformation in Southcentral Alaska: The 1964 Prince William Sound Earthquake Subduction Zone

This article, for Advances in Geophysics, is a summary of crustal deformation studies in southcentral Alaska. In 1964, southcentral Alaska was struck by the largest earthquake (moment magnitude 9.2) occurring in historical times in North America and the second largest earthquake occurring in the world during the past century. Conventional and space-based geodetic measurements have revealed a complex temporal-spatial pattern of crustal movement. Numerical models suggest that ongoing convergence between the North America and Pacific Plates, viscoelastic rebound, aseismic creep along the tectonic plate interface, and variable plate coupling all play important roles in controlling both the surface and subsurface movements. The geodetic data sets include tide-gauge observations that in some cases provide records back to the decades preceding the earthquake, leveling data that span a few decades around the earthquake, VLBI data from the late 1980s, and GPS data since the mid-1990s. Geologic data provide additional estimates of vertical movements and a chronology of large seismic events. Some of the important features that are revealed by the ensemble of studies that are reviewed in this paper include: (1) Crustal uplift in the region that subsided by up 2 m at the time of the earthquake is as much as 1 m since the earthquake. In the Turnagain Arm and Kenai Peninsula regions of southcentral Alaska, uplift rates in the immediate aftermath of the earthquake reached 150 mm/yr , but this rapid uplift decayed rapidly after the first few years following the earthquake. (2) At some other locales, notably those away the middle of the coseismic rupture zone, postseismic uplift rates were initially slower but the rates decay over a longer time interval. At Kodiak Island, for example, the uplift rates have been decreasing at a rate of about 7mm/yr per decade. At yet other locations, the uplift rates have shown little time dependence so far, but are thought not to be sustainable throughout the several hundred year recurrence time for great earthquake. The nearly 10 mm/yr uplift rate at Seldovia on the Kenai Peninsula is an example.

Cohen, Steven C.↗

NASA NTRS2004

Investigation of Three-Dimensional Stress Fields and Slip Systems for FCC Single Crystal Superalloy Notched Specimens

Metals and their alloys, except for a few intermetallics, are inherently ductile, i.e. plastic deformation precedes fracture in these materials. Therefore, resistance to fracture is directly related to the development of the plastic zone at the crack tip. Recent studies indicate that the fracture toughness of single crystals depends on the crystallographic orientation of the notch as well as the loading direction. In general, the dependence of crack propagation resistance on crystallographic orientation arises from the anisotropy of (i) elastic constants, (ii) plastic deformation (or slip), and (iii) the weakest fracture planes (e.g. cleavage planes). Because of the triaxial stress state at the notch tips, many slip systems that otherwise would not be activated during uniaxial testing, become operational. The plastic zone formation in single crystals has been tackled theoretically by Rice and his co-workers and only limited experimental work has been conducted in this area. The study of the stresses and strains in the vicinity of a FCC single crystal notch tip is of relatively recent origin. We present experimental and numerical investigation of 3D stress fields and evolution of slip sector boundaries near notches in FCC single crystal tension test specimens, and demonstrate that a 3D linear elastic finite element model that includes the effect of material anisotropy is shown to predict active slip planes and sectors accurately. The slip sector boundaries are shown to have complex curved shapes with several slip systems active simultaneously near the notch. Results are presented for surface and mid-plane of the specimens. The results demonstrate that accounting for 3D elastic anisotropy is very important for accurate prediction of slip activation near FCC single crystal notches loaded in tension. Results from the study will help establish guidelines for fatigue damage near single crystal notches.

Arakere, Nagaraj K.↗

NASA NTRS2015

Organic Aerosol Volatility Parameterizations and Their Impact on Atmospheric Composition and Climate

Despite their importance and ubiquity in the atmosphere, organic aerosols are still very poorly parameterized in global models. This can be explained by two reasons: first, a very large number of unconstrained parameters are involved in accurate parameterizations, and second, a detailed description of semi-volatile organics is computationally very expensive. Even organic aerosol properties that are known to play a major role in the atmosphere, namely volatility and aging, are poorly resolved in global models, if at all. Studies with different models and different parameterizations have not been conclusive on whether the additional complexity improves model simulations, but the added diversity of the different host models used adds an unnecessary degree of variability in the evaluation of results that obscures solid conclusions. Aerosol microphysics do not significantly alter the mean OA vertical profile or comparison with surface measurements. This might not be the case for semi-volatile OA with microphysics.

Aerosols↗

NASA NTRS2016

Evaluation of Novel Liner Concepts for Fan and Airframe Noise Reduction

This paper presents a review of four novel liner concepts: soft vanes, over-the-rotor liners, external liners, and flap side-edge liners. A number of similarities in the design and evaluation of these concepts emerged during these investigations. Since these were the first attempts to study these particular liner concepts, there was limited information to guide the design process. In all cases, the target frequencies (or frequency range) were known, but the optimum acoustic impedance and optimum liner placement were typically not known. For these cases, the maximum available surface was used and a c-impedance was targeted based on the assumption the sound field impinges on the surface at normal incidence. This choice proved fruitful for every application. An impedance prediction model was used to design variable-depth liner configurations, and a graphical design code (ILIAD) was developed to aid in this process. The ability to build increasingly complex liner configurations via additive manufacturing was key, such that multiple designs could quickly be tested in a normal incidence impedance tube. The Two-Thickness Method was used to evaluate available bulk materials, such that bulk liners could also be considered for each application. These novel liner concepts provide sufficient noise reduction to warrant further investigations.

Jones, M. G.↗

DOE OSTI2026

Theoretical and kinetic modeling study of hydrazine oxidation

The present work constitutes the first theoretical and kinetic modeling study of hydrazine oxidation, which may be important for burnout in ammonia-fueled combustion. The kinetics of the oxidation of N 2 H 4 , N 2 H 3 and tHNNH by molecular oxygen were investigated via a quantum chemistry/canonical transition state theory approach. Geometries and anharmonic frequencies were obtained with density functional theory, and energies from coupled cluster calculations (CCSD(T)) extrapolated to the infinite basis set limit, with corrections for core-valence electron correlation, scalar relativistic effects, and higher level correlation up to lambda coupled cluster, CCSDT(Q) Λ . The key reactions occurred on the N 2 H 4 O 2 potential energy surface, where the results indicated a fast reaction of N 2 H 3 with HO 2 via singlet adducts to yield tHNNH + H 2 O 2 and HNN(H)O + H 2 O, while reaction on the triplet surface proceeds via a bound complex followed by a tight, submerged barrier to yield N 2 H 4 + O 2 . The results were incorporated in a detailed reaction mechanism, which was used to interpret the shock tube results from Michel and Wagner (1965) on the effect of O 2 on hydrazine conversion at 1100–1400 K. The kinetic model captured qualitatively the observed behavior, but underestimated the reaction rate under oxidizing conditions. The hydrazine pyrolysis chemistry dominated conversion at reducing conditions and/or high temperature. At oxidizing conditions and intermediate temperatures (≲ 1400 K), reactions of N 2 -amines with HO 2 and O 2 were important for the oxidation rate.

Ab initio calculations↗

DOE OSTI2019

Surface Engineering by Simultaneous Action of Multiple External Fields (Final Technical Report)

This research project aims at enabling surface engineering strategies based on the fundamental understanding and predictive modeling of the surface morphological response of solid materials subjected to the combined action of multiple external forces. Surface morphological response to mismatch strain in strained-layer heterostructures also is analyzed. Our research focuses on the surface morphological evolution and stability of electrically conducting (metallic, such as Cu) and semiconducting (such as Si) solids under the simultaneous application of mechanical stresses, electric fields, and temperature gradients. We emphasize on identifying the conditions under which the multiply driven surface morphology is stable and on exploring the complexity of the corresponding various morphologically stable surface patterns. We also emphasize on the driven evolution of nanoscale features aiming at stabilizing and controlling nanoscale patterns on surfaces by their manipulation through simultaneously applied multiple external forces. Specifically, we address systematically the morphological response to the combined action of multiple external forces of bulk solid surfaces, surfaces of thin films grown epitaxially on thick or thin substrates, as well as nanoscale surface features such as coherently strained islands grown epitaxially on substrate surfaces. The research is based on a modeling approach that combines theoretical analyses of surface morphological stability with self-consistent dynamical simulations of surface evolution based on properly parameterized continuum and multiscale surface transport models.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Predicting lake surface water phosphorus dynamics using process-guided machine learning

Phosphorus (P) loading to lakes is degrading the quality and usability of water globally. Accurate predictions of lake P dynamics are needed to understand whole-ecosystem P budgets, as well as the consequences of changing lake P concentrations for water quality. However, complex biophysical processes within lakes, along with limited observational data, challenge our capacity to reproduce short-term lake dynamics needed for water quality predictions, as well as long-term dynamics needed to understand broad scale controls over lake P. Here we use an emerging paradigm in modeling, process-guided machine learning (PGML), to produce a phosphorus budget for Lake Mendota (Wisconsin, USA) and to accurately predict epilimnetic phosphorus over a time range of days to decades. In our implementation of PGML, which we term a Process-Guided Recurrent Neural Network (PGRNN), we combine a process-based model for lake P with a recurrent neural network, and then constrain the predictions with ecological principles. We test independently the process-based model, the recurrent neural network, and the PGRNN to evaluate the overall approach. The process-based model accounted for most of the observed pattern in lake P; however it missed the long-term trend in lake P and had the worst performance in predicting winter and summer P in surface waters. The root mean square error (RMSE) for the process-based model, the recurrent neural network, and the PGRNN was 33.0 μg P L -1 , 22.7 μg P L -1 , and 20.7 μg P L -1 , respectively. All models performed better during summer, with RMSE values for the three models (same order) equal to 14.3 μg P L -1 , 10.9 μg P L -1 , and 10.7 μg P L -1 . Although the PGRNN had only marginally better RMSE during summer, it had lower bias and reproduced long-term decreases in lake P missed by the other two models. For all seasons and all years, the recurrent neural network had better predictions than process alone, with root mean square error (RMSE) of 23.8 μg P L -1 and 28.0 μg P L -1 , respectively. The output of PGRNN indicated that new processes related to water temperature, thermal stratification, and long term changes in external loads are needed to improve the process model. By using ecological knowledge, as well as the information content of complex data, PGML shows promise as a technique for accurate prediction in messy, real-world ecological dynamics, while providing valuable information that can improve our understanding of process.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Mechanisms for the Generation of Complex Fracture Networks: Observations From Slant Core, Analog Models, and Outcrop

We use observations of hydraulic fractures in core, outcrop attributes of natural hydraulic fractures, and analogue models, to address how hydraulic fracture networks evolve. A slant core from the Wolfcamp Formation—an unconventional shale hydrocarbon reservoir in the Permian Basin of West Texas—collected within 18 m and 30 m of two hydraulically stimulated horizontal wells, provided an opportunity to examine hydraulic fractures directly. In approximately 183 m of core, 309 calcite-sealed natural opening-mode fractures and 375 hydraulic fractures were identified. Many hydraulic fractures in the core show complex morphology, including twist-hackle segmentation, diversion, and bifurcation; these structures most commonly develop at lithological bed boundaries and mechanical heterogeneities such as natural fractures and concretions. An outcrop of bed-parallel pavements in the Cretaceous Boquillas Formation in West Texas contains opening-mode fractures that likely formed by natural hydraulic fracturing. Fracture traces provide evidence of twist-hackle segmentation, and are typically associated with bed boundaries and preexisting bed-parallel stylolites. A laboratory study of hydraulic fracturing of 33 synthetic blocks of gypsum and hydrostone revealed fracture steps, diversions, twist hackles, and multiple overlapping fractures together with information on fracture growth directions. These complexities in the fracture network were dominantly nucleated at inclusions used to simulate pre-existing fractures, and as a result of mechanical heterogeneity introduced by the wellbore and perforations. Collectively, our results show that complex fracture networks are produced in hydraulic fracturing of self-sourced reservoir strata. Mechanical stratigraphic boundaries and other heterogeneities are likely to enhance fracture network complexity through the processes of segmentation, diversion, and bifurcation. These processes create multiple fracture strands, resulting in an increased number of hydraulic fractures over those initiated, thereby increasing total fracture surface area. Our study provides insight into hydraulic fracture network propagation, and has applications for evaluation, completion, production, and fracture modeling of unconventional reservoirs.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

RX J1856.5-3754: A Strange Star with Solid Quark Surface?

The featureless spectra of isolated 'neutron stars' may indicate that they are actually bare strange stars but a definitive conclusion on the nature of the compact objects cannot be reached until accurate and theoretically calculated spectra of the bare quark surface are known. However due to the complex nonlinearity of quantum chromodynamics it is almost impossible to present a definitive and accurate calculation of the density-dominated quark-gluon plasma from the first principles. Nevertheless it was suggested that cold quark matter with extremely high baryon density could be in a solid state. Within the realms of this possibility we have fitted the 500ks Chandra LETG/HRC data for the brightest isolated neutron star RX 51856.5-3754 with a phenomenological spectral model and found that electric conductivity of quark matter on the stellar surface is about 1.5 x 10(exp 16)/s.

Zhang, Xiaoling↗

DOE OSTI2025

Advancements and opportunities to improve bottom–up estimates of global wetland methane emissions

Wetlands are the single largest natural source of atmospheric methane (CH 4 ), contributing approximately 30% of total surface CH 4 emissions, and they have been identified as the largest source of uncertainty in the global CH 4 budget based on the most recent Global Carbon Project CH 4 report. High uncertainties in the bottom–up estimates of wetland CH 4 emissions pose significant challenges for accurately understanding their spatiotemporal variations, and for the scientific community to monitor wetland CH 4 emissions from space. In fact, there are large disagreements between bottom–up estimates versus top–down estimates inferred from inversion of atmospheric CH 4 concentrations. To address these critical gaps, we review recent development, validation, and applications of bottom–up estimates of global wetland CH 4 emissions, as well as how they are used in top–down inversions. These bottom–up estimates, using (1) empirical biogeochemical modeling (e.g. WetCHARTs: 125–208 TgCH 4 yr -1 ); (2) process-based biogeochemical modeling (e.g. WETCHIMP: 190 ± 39 TgCH 4 yr -1 ); and (3) data-driven machine learning approach (e.g. UpCH4: 146 ± 43 TgCH 4 yr -1 ). Bottom–up estimates are subject to significant uncertainties (~80 Tg CH 4 yr -1 ), and the ranges of different estimates do not overlap, further amplifying the overall uncertainty when combining multiple data products. These substantial uncertainties highlight gaps in our understanding of wetland CH 4 biogeochemistry and wetland inundation dynamics. Major tropical and arctic wetland complexes are regional hotspots of CH 4 emissions. However, the scarcity of satellite data over the tropics and northern high latitudes offer limited information for top–down inversions to improve bottom–up estimates. Recent advances in surface measurements of CH 4 fluxes (e.g. FLUXNET-CH 4 ) across a wide range of ecosystems including bogs, fens, marshes, and forest swamps provide an unprecedented opportunity to improve existing bottom–up estimates of wetland CH 4 estimates. We suggest that continuous long-term surface measurements at representative wetlands, high fidelity wetland mapping, combined with an appropriate modeling framework, will be needed to significantly improve global estimates of wetland CH 4 emissions. There is also a pressing unmet need for fine-resolution and high-precision satellite CH 4 observations directed at wetlands.

54 ENVIRONMENTAL SCIENCES↗