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DOE OSTI2018

A fast and accurate method for perturbative resummation of transverse momentum-dependent observables

Here, we propose a novel strategy for the perturbative resummation of transverse momentum-dependent (TMD) observables, using the q T spectra of gauge bosons (γ*, Higgs) in pp collisions in the regime of low (but perturbative) transverse momentum q T as a specific example. First we introduce a scheme to choose the factorization scale for virtuality in momentum space instead of in impact parameter space, allowing us to avoid integrating over (or cutting off) a Landau pole in the inverse Fourier transform of the latter to the former. The factorization scale for rapidity is still chosen as a function of impact parameter b, but in such a way designed to obtain a Gaussian form (in ln b) for the exponentiated rapidity evolution kernel, guaranteeing convergence of the b integral. We then apply this scheme to obtain the q T spectra for Drell-Yan and Higgs production at NNLL accuracy. In addition, using this scheme we are able to obtain a fast semi-analytic formula for the perturbative resummed cross sections in momentum space: analytic in its dependence on all physical variables at each order of logarithmic accuracy, up to a numerical expansion for the pure mathematical Bessel function in the inverse Fourier transform that needs to be performed just once for all observables and kinematics, to any desired accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A variational multiscale immersed meshfree method for heterogeneous materials

Abstract We introduce an immersed meshfree formulation for modeling heterogeneous materials with flexible non-body-fitted discretizations, approximations, and quadrature rules. The interfacial compatibility condition is imposed by a volumetric constraint, which avoids a tedious contour integral for complex material geometry. The proposed immersed approach is formulated under a variational multiscale based formulation, termed the variational multiscale immersed method (VMIM). Under this framework, the solution approximation on either the foreground or the background can be decoupled into coarse-scale and fine-scale in the variational equations, where the fine-scale approximation represents a correction to the residual of the coarse-scale equations. The resulting fine-scale solution leads to a residual-based stabilization in the VMIM discrete equations. The employment of reproducing kernel (RK) approximation for the coarse- and fine-scale variables allows arbitrary order of continuity in the approximation, which is particularly advantageous for modeling heterogeneous materials. The effectiveness of VMIM is demonstrated with several numerical examples, showing accuracy, stability, and discretization efficiency of the proposed method.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles

The impact of a single yttria (Y 2 O 3 ) nanoparticle onto a yttria substrate was studied as a function of particle velocity (300–1200 m/s) and diameter (5–12 nm) for three particle orientations and two substrate orientations using molecular dynamics simulations. Impacts resulted in minimal dislocation motion but extensive disordering of the crystal lattice without approaching the melting temperature. The resulting amorphous microstructure was both precisely coincident with plastic strain and retained until the end of the simulation, suggesting a deformation mechanism of amorphization-facilitated viscous flow. Further analysis revealed that the degree of amorphization depended primarily on the impact velocity and secondarily on the orientations of the particle and substrate, with significant second-order effects from variable interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Relationships among diurnal variations of polar night cloud, precipitation, surface temperatures, and the fair-weather return current of the global electric circuit (GEC)

Over the past five years (June 2017-current), the vertical electric field (E z ) as well as numerous cloud, precipitation and radiation properties have been monitored at the Department of Energy-Atmospheric Radiation Measurement (DOE ARM) North Slope of Alaska (NSA) field site. Comparisons between the composite diurnal averaged fair-weather E z , and composite ceilometer derived cloud base height during the polar night, reveal a significant correlation between the parameters (r = 0.62), supporting previous studies that there is high correlation between local electric field and cloud properties. With the use of extensive instrumentation at the site, such as the Micro Pulse Lidar (MPL), Ka-band Zenith Radar (KAZR), ceilometer, SKYRAD, Precipitation Imaging Package (PIP), among others, this study provides a more comprehensive examination of the diurnal cycle of cloud and precipitation properties along with the localized fair-weather return current of the larger Global Electric Circuit (GEC) system. Comparisons between the composite diurnal averaged fair-weather E z , and cloud thickness, maximum column backscatter, and precipitation particle counts all show similar diurnal variability during the polar night, indicating that during the largest magnitude fair weather E z time periods, clouds bases tend to be higher, clouds are thicker, have a larger column backscatter, and display more precipitating particles. Furthermore, a slight diurnal variability in the polar night surface temperature was found to be highly correlated (r = 0.87) to the longwave downwelling irradiance measured by SKYRAD, indicating that the variations in the physical properties of local clouds could modulate the diurnal polar night surface temperature variability on the order of 0.5 °C/day. In conclusion, these findings emphasize the importance and global nature of the GEC system, with the global aggregate of thunderstorms and electrified clouds potentially influencing polar night cloud properties as well as diurnal wintertime polar surface temperature variation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Spectral Fidelity of Earth's Terrestrial and Aquatic Ecosystems

The Surface Biology and Geology (SBG) investigation will create global maps of spectral surface reflectance and emissivity at a cadence of 16 days or better, with coverage to address global questions about Earth's geology, cryosphere and ecosystems. The revolutionary potential poses a commensurate challenge: creating contiguous maps free from regional biases induced by atmosphere, observation geometry, or inversion error. This will require an accurate calibration with precise knowledge of each channel's spectral response. In this work, we quantify the impact of spectral calibration on SBG's aquatic and terrestrial ecosystem objectives. We find that contemporary algorithms for ecosystem trait retrieval demand more accurate spectral calibration than historical missions. Errors due to drift or spatial nonuniformity in the wavelength calibration that have previously been considered acceptable can cause systematic errors larger than the instrument noise and of the same order as the variability SBG aims to measure. Moreover, their impact on atmospheric correction can induce climate-dependent systematic errors that thwart comparisons between ecosystems. These results underscore the importance of spectral response accuracy in SBG mission design.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Probing the influence of ion-pairing on ligand-field excited-state dynamics

Exploration of the photophysical and photochemical properties of transition metal complexes has driven ground-breaking advancements in solar energy conversion technologies, including photoredox catalysis. While significant research has been devoted to understanding excited state properties of second- and third-row transition metal complexes, earth-abundant first-row metal complexes have received comparatively little attention in this context until very recently. In particular, the role of ion-pairing – which has been identified as a potentially significant factor for Ir(III)-based photosensitizers – has not been examined with regard to its influence on the ligand-field excited states that dominate much of first-row photophysics. A key challenge in studying ion-pair interactions lies in quantifying the extent and nature of ion-pairing, particularly in non-aqueous media where the vast majority of photophysical studies are performed. Cobalt(III) polypyridyl complexes provide an attractive platform to address such questions due to their demonstrated potential for applications in photoredox catalysis involving ligand-field excited states. In the present study, we prepared a cobalt(III) polypyridyl complex, [Co(4,4′-OMebpy) 3 ](BAr F 4 ) 3 (where 4,4′-OMebpy is 4,4′-dimethoxy-2,2′-bipyridine and BAr F 4 is tetrakis(3,5-bis(trifluoromethyl)-phenyl)borate) to probe ion-pairing in non-aqueous solutions. Specifically, analysis of data acquired from both variable-temperature diffusion ordered spectroscopy (DOSY) NMR and 1-D rotating-frame nuclear Overhauser effect (ROE) experiments allowed us to identify and differentiate between solvent-separated ion pairs in high-dielectric media and contact ion pairs in a low-dielectric solvent. Time-resolved absorption spectroscopy was then used to measure ground-state recovery dynamics under these varying conditions of ion-pairing, the results of which revealed an increase in excited-state lifetime for contact ion-pairs that we suggest arises from a reduction in outer-sphere reorganization energy relative to conditions which favored solvent-separated ion pairs. We believe this study demonstrates that one can leverage broadly available NMR-based methods to understand ion-pairing in non-aqueous solutions, which in turn can provide a microscopic picture of intermolecular interactions that can impact the photophysical properties of transition metal-based chromophores.

Ghosh, Atanu [Michigan State University, East Lans↗

DOE OSTI2019

Modeling memoryless degradation under variable stress

Accelerated degradation tests can be used as the basis for predicting the performance or state of health of products and materials at use conditions over time. Measurements acquired at accelerated levels of stress are used to develop models that relate to the degradation of one or more performance measures. Frequently, products/materials of interest are subjected to variable stress levels during their lifetimes. However, testing is usually performed only at a few fixed stress levels. In such cases, cumulative degradation models are developed and assessed by using data acquired under those fixed stress conditions. The degradation rate at any stress condition within the range of the model can be estimated by the derivative of the cumulative model at that stress condition. It follows that, to predict cumulative degradation over variable use conditions, one might integrate the fluctuating degradation rate over time. Existing approaches for doing this consider degradation rates that depend only on the current stress level. Here, we propose to allow the degradation rate to also depend on the current state of health as indicated by the associated performance measure(s). The resulting modeling approach is capable of portraying a broader range of degradation behavior than existing approaches. The assertion of memoryless degradation by using this or any other approach should be assessed experimentally with data acquired under variable stress in order to increase confidence that the integrated rate model is accurate. In this article, we demonstrate the additional capability of the proposed approach by developing empirical memoryless rate-based degradation models to predict resistance increase and capacity decrease in lithium-ion cells that are being evaluated for use in electric vehicles. Here, we then assess the plausibility of these models.

42 ENGINEERING↗

DOE OSTI2022

Magnetic damping in ferromagnetic/heavy-metal systems: The role of interfaces and the relation to proximity-induced magnetism

Damping and spin transport in spintronic multilayered systems continues to be a topic of active research. The enhancement of damping in ferromagnet (FM)/spacer layer (SL)/heavy-metal (HM) thin-film systems was studied for Co 25 Fe 75 /SL/Pt with a nonmagnetic (NM) SL of either Au or Cu with variable thickness, in order to understand the correlation with proximity-induced magnetism (PIM) in the HM. Structural, PIM and magnetic damping measurements were undertaken on the same samples. Specifically, secondary ion mass spectroscopy, element specific x-ray magnetic reflectivity and x-ray magnetic circular dichroism at the Pt and Au L 3 edges, and ferromagnetic resonance methods were used. With increasing thickness of a Cu or Au SL directly between the FM and the Pt layer, the Pt PIM and the damping both fall rapidly, with a relationship between damping and PIM that depends on the SL material. The PIM observed in the Au layer showed a complex dependence on the layer thickness, suggesting some hybridization with the Pt. The role of the number and location of interfaces on the damping was demonstrated with the addition of a SL within the Pt layer, which showed that the specific details of the NM/HM interface also affects the damping. The insertion of a Cu SL within the Pt showed a measurable increase in the overall enhancement of the damping while the insertion of a Au SL into Pt had almost no effect on the damping. Finally, together these results demonstrate the role of both PIM and of additional interfaces in the enhancement of damping in FM/HM systems, which is not fully accounted for by existing theory

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Ultrasonic Piezoelectric Atomizers: Electromechanical Modeling and Performance Testing

Ultrasonic atomization of bulk liquids has received extensive attention in the past few decades due to the ability to produce controlled droplet sizes, a necessity for many industries such as spray coating and aerosol drug delivery. Despite the increase in attention, one novel application of this technology has been overlooked until recently, and that is the moisture removal capabilities of atomization. The first ever ultrasonic dryer, created by researchers at Oak Ridge National Lab in 2016, applies the mechanisms of atomization to mechanically remove moisture from clothing. The process utilizes the ultrasonic vibrations created by a piezoelectric transducer in direct contact with a wet fabric to rupture the liquid-vapor boundary of the retained water. Once ruptured, smaller droplets are ejected from the bulk liquid and are actively removed from the fabric pores. The mechanisms of droplet ejection from this event are related to both capillary waves forming on the liquid surface (Capillary Wave Theory), as well as the implosion of cavitation bubbles formed from the hydraulic shocks propagating from the transducer (Cavitation Theory). In this work, we present an analytical model for predicting the moisture removal rate of a wet fabric exposed to ultrasonic vibrations, and connect the atomization events to a global variable, acceleration, in order to decouple the nondeterministic relationship between the transducer and applied voltage. The acceleration governing atomization is predicted using a verified numerical model. The numerical model is shown to assist in developing ultrasonic drying by means of efficiently evaluating transducer design changes.

Dupuis, Eric D.↗

DOE OSTI2019

Emergent Subpopulation Behavior Uncovered with a Community Dynamic Metabolic Model of Escherichia coli Diauxic Growth

ABSTRACT Microbes have adapted to greatly variable environments in order to survive both short-term perturbations and permanent changes. A classical and yet still actively studied example of adaptation to dynamic environments is the diauxic shift of Escherichia coli , in which cells grow on glucose until its exhaustion and then transition to using previously secreted acetate. Here we tested different hypotheses concerning the nature of this transition by using dynamic metabolic modeling. To reach this goal, we developed an open source modeling framework integrating dynamic models (ordinary differential equation systems) with structural models (metabolic networks) which can take into account the behavior of multiple subpopulations and smooth flux transitions between time points. We used this framework to model the diauxic shift, first with a single E. coli model whose metabolic state represents the overall population average and then with a community of two subpopulations, each growing exclusively on one carbon source (glucose or acetate). After introduction of an environment-dependent transition function that determined the balance between subpopulations, our model generated predictions that are in strong agreement with published data. Our results thus support recent experimental evidence that diauxie, rather than a coordinated metabolic shift, would be the emergent pattern of individual cells differentiating for optimal growth on different substrates. This work offers a new perspective on the use of dynamic metabolic modeling to investigate population heterogeneity dynamics. The proposed approach can easily be applied to other biological systems composed of metabolically distinct, interconverting subpopulations and could be extended to include single-cell-level stochasticity. IMPORTANCE Escherichia coli diauxie is a fundamental example of metabolic adaptation, a phenomenon that is not yet completely understood. Further insight into this process can be achieved by integrating experimental and computational modeling methods. We present a dynamic metabolic modeling approach that captures diauxie as an emergent property of subpopulation dynamics in E. coli monocultures. Without fine-tuning the parameters of the E. coli core metabolic model, we achieved good agreement with published data. Our results suggest that single-organism metabolic models can only approximate the average metabolic state of a population, therefore offering a new perspective on the use of such modeling approaches. The open source modeling framework that we provide can be applied to model general subpopulation systems in more-complex environments and can be extended to include single-cell-level stochasticity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Water Chemistry and Pressure Effects on Steam Oxidation of Ferritic and Austenitic Steels (EPRI)

Traditional laboratory steam experiments are conducted at ambient pressure with water of variable chemistry. In order to better understand the effect of steam pressure and water chemistry, a new recirculating, controlled chemistry water loop with a 650°C autoclave was constructed. The initial experiments included two different water chemistries at 550° and 650°C. Two 500-h cycles were performed using oxygenated (OT, pH ~9 and ~100 ppb O2) or all-volatile treated (AVT, pH ~9 and <10 ppb O2) water conditions at each temperature. Coupons exposed included Fe-(9-11)%Cr and conventional and advanced austenitic steels as well as shot peened type 304H stainless steel. Compared to ambient steam exposures, the oxides formed after 1,000 h were similar in thickness for each of the alloy classes but appeared to have a different microstructure, particularly for the outer Fe-rich layer. An initial attempt was made to quantify the scale adhesion in the two environments.

Pint, Bruce↗

DOE OSTI2023

Latest developments in the MOOSE fluid properties module

The fluid properties module in MOOSE serves a variety of fluid simulation applications based on MOOSE, including the MOOSE Navier Stokes module~\cite{moose_ns}, Pronghorn~\cite{pgh}, SAM~\cite{sam}, the MOOSE thermal hydraulics module, RELAP-7~\cite{relap7} and subchannel~\cite{subchannel}. It is used for coarse mesh multi-dimensional thermal-hydraulics~\cite{pgh}, 1D systems analysis~\cite{sam,relap7} in nuclear reactor analysis, and porous flow simulations~\cite{porous} for underground gas storage and water seepage. The use of consistent fluid properties across fluid flow applications facilitates coupled simulations~\cite{anl_sam_pgh}. The module offers a consistent set of interfaces to implement to create a new fluid property. There are numerous fluid properties of interest in the entirety of all fields of fluid flow simulations, and this is exacerbated by the use of different variable sets depending on the compressibility of the fluid. For single-phase fluids, the following variable sets may be used to compute fluid properties: (pressure, temperature) and (specific volume, specific internal energy). Some properties may also be computed using the (pressure, density) or the (specific volume, specific enthalpy) variable sets. In order to reduce the challenge of adding a new fluid property, properties may be implemented partially.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Investigating One Body and Two Body Interference In Neutrino Interactions with ACHILLES

Understanding neutrino-nucleus interactions is critical for conducting precise neutrino oscillation experiments, but uncertainties in neutrino-nucleus cross section measurements and our incomplete understanding of nuclear effects remain a significant challenge in neutrino physics. In this paper, we investigate contributions from the interference between one-body and two-body contributions to charged current quasi-elastic (CCQE) neutrino scattering using the ACHILLES event generator. Simulations are performed using muon neutrino flux from Fermilab’s Booster Neutrino Beam (BNB). We observe the neutrino flux interacting with Argon nuclei as detected by the Short Baseline Near Detector (SBND), a Liquid Argon Time Projection Chamber (LArTPC). Although SBND has Argon, it’s also important for us to see how effects scale the number of nucleons, so we observed neutrino interactions with Carbon nuclei as well. We focus on one muon and one proton final states with no further cascade interactions. And, we analyze multiple experimental observables including outgoing kinematic variables, energy-momentum transfer variables, and Transverse Kinematic Imbalance (TKI) variables. Cross section ratios between Argon and Carbon are also studied in order to identify potential variables where nuclear effects scale differently. The ultimate goal is to reduce systematic uncertainties from Monte Carlo simulations when conducting oscillation experiments (like the upcoming DUNE experiment).

Serumaga, Peera [UC, San Diego; Fermilab]↗

DOE OSTI2019

Insights into the excited state dynamics of Fe( ii ) polypyridyl complexes from variable-temperature ultrafast spectroscopy

In order to better define the nature of the nuclear coordinate associated with excited state dynamics in first-row transition metal chromophores, variable-temperature ultrafast time-resolved absorption spectroscopy has been used to determine activation parameters associated with ground state recovery in a series of low-spin Fe( ii ) polypyridyl complexes.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2019

State-variable model of porous electrode batteries 1-D electrochemical/thermal behavior

Compared to full-order numerical models, the state-variable model (SVM) achieves multiple orders of reduction in computation time for simulation of electrochemical/thermal transport and reaction processes occurring inside lithium-ion and similar batteries with porous electrode construction. The model efficiently describes Li diffusion dynamics in active material and electrolyte phases, charge transfer kinetics, charge balance, and electron transport processes. The model requires a separate pre-processing step to identify SVM parameters.

Kim, Gi-Heon↗

DOE OSTI2018

Single- and dual-variant atomic ordering in GaAsP compositionally graded buffers on GaP and Si substrates

Here, we investigate the material properties of GaAsP graded buffers on both GaP and Si substrates in order to determine limitations to dislocation glide in GaAsP. Phase separation is not observed in these GaAsP buffers, but CuPt B atomic ordering is present, and has an impact on the Burgers vector distribution of gliding dislocations. Tellurium surfactant eliminates ordering in GaAsP, allowing control over the glide plane distribution while highlighting the importance of the growth surface and choice of dopant. The impact of single-variant CuPtB ordering of GaAsP buffers grown on GaP substrates is investigated by monitoring the threading dislocation density throughout the buffer in sequential steps. The dislocation density rises steadily throughout the graded buffer, implying that factors other than ordering-induced glide plane switches play a dominant role in the final dislocation density. We observe an increase in surface roughness throughout the buffer and speculate that a dislocation nucleation source on the surface has a low activation energy and may lead to increased threading dislocation density. On Si substrates, the GaAsP buffer displays dual-variant CuPt B ordering rather than single-variant ordering due to the surface step geometry. We discuss how dual-variant ordering leads to a variable glide force, and thus has a different impact on dislocation dynamics than single-variant ordering. Because the III-V on Si nucleation procedure determines the step geometry, it also influences the dislocation dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Statistical Multiobjective Optimization of Thiospinel CoNi 2 S 4 Nanocrystal Synthesis via Design of Experiments

Thiospinels, such as CoNi 2 S 4 , are showing promise for numerous applications, including as catalysts for the hydrogen evolution reaction, hydrodesulfurization, and oxygen evolution and reduction reactions; however, CoNi 2 S 4 has not been synthesized as small, colloidal nanocrystals with high surface-area-to-volume ratios. Traditional optimization methods to control nanocrystal attributes such as size typically rely upon one variable at a time (OVAT) methods that are not only time and labor intensive but also lack the ability to identify higher-order interactions between experimental variables that affect target outcomes. Herein, we demonstrate that a statistical design of experiments (DoE) approach can optimize the synthesis of CoNi 2 S 4 nanocrystals, allowing for control over the responses of nanocrystal size, size distribution, and isolated yield. After implementing a 2 5–2 fractional factorial design, the statistical screening of five different experimental variables identified temperature, Co:Ni precursor ratio, Co:thiol ratio, and their higher-order interactions as the most critical factors in influencing the aforementioned responses. Second-order design with a Doehlert matrix yielded polynomial functions used to predict the reaction parameters needed to individually optimize all three responses. A multiobjective optimization, allowing for the simultaneous optimization of size, size distribution, and isolated yield, predicted the synthetic conditions needed to achieve a minimum nanocrystal size of 6.1 nm, a minimum polydispersity (σ/$\bar{d}$) of 10%, and a maximum isolated yield of 99%, with a desirability of 96%. The resulting model was experimentally verified by performing reactions under the specified conditions. Furthermore, our work illustrates the advantage of multivariate experimental design as a powerful tool for accelerating control and optimization in nanocrystal syntheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Microstructural effects on the rotating bending fatigue behavior of Ti–6Al–4V produced via laser powder bed fusion with novel heat treatments

The rotating bending fatigue (RBF) behavior (fully reversed, R = -1) of additively manufactured (AM) Ti–6Al–4V alloy produced via laser powder bed fusion (PBF-L) was investigated with respect to different microstructures achieved through novel heat treatments. The investigation herein seeks to elucidate the effect of microstructure by controlling variables that can affect fatigue behavior in Ti–6Al–4V, such as chemistry, porosity, and surface roughness. In order to control these variables, different hot isostatic pressing (HIP) treatments at 800 °C, 920 °C, and 1050 °C with a 920 °C temper were applied to three sets of Ti–6Al–4V cylinders that originated from the same PBF-L build, such that there were 30 tests per condition. After HIP treatment, the specimens were machined and tested. The highest runout stress was achieved after sub-β transus HIP at 800 °C for 2 h at 200 MPa of pressure. A significant drop in fatigue strength was attributed to large prior-β grains and grain boundary α resulting from super-β transus HIP treated specimens. In conclusion, for the sub-β transus HIP specimens, differences in fatigue strength were attributed to α lath thickness, relative dislocation density, and dislocation boundary strengthening.

36 MATERIALS SCIENCE↗