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DOE OSTI2016

Cooling thermal parameters and microstructure features of directionally solidified ternary Sn–Bi–(Cu,Ag) solder alloys

Low temperature soldering technology encompasses Sn–Bi based alloys as reference materials for joints since such alloys may be molten at temperatures less than 180 °C. Despite the relatively high strength of these alloys, segregation problems and low ductility are recognized as potential disadvantages. Thus, for low-temperature applications, Bi–Sn eutectic or near-eutectic compositions with or without additions of alloying elements are considered interesting possibilities. In this context, additions of third elements such as Cu and Ag may be an alternative in order to reach sounder solder joints. The length scale of the phases and their proportions are known to be the most important factors affecting the final wear, mechanical and corrosions properties of ternary Sn–Bi–(Cu,Ag) alloys. In spite of this promising outlook, studies emphasizing interrelations of microstructure features and solidification thermal parameters regarding these multicomponent alloys are rare in the literature. In the present investigation Sn–Bi–(Cu,Ag) alloys were directionally solidified (DS) under transient heat flow conditions. A complete characterization is performed including experimental cooling thermal parameters, segregation (XRF), optical and scanning electron microscopies, X-ray diffraction (XRD) and length scale of the microstructural phases. Experimental growth laws relating dendritic spacings to solidification thermal parameters have been proposed with emphasis on the effects of Ag and Cu. The theoretical predictions of the Rappaz-Boettinger model are shown to be slightly above the experimental scatter of secondary dendritic arm spacings for both ternary Sn–Bi–Cu and Sn–Bi–Ag alloys examined. - Highlights: • Dendritic growth prevailed for the ternary Sn–Bi–Cu and Sn–Bi–Ag solder alloys. • Bi precipitates within Sn-rich dendrites were shown to be unevenly distributed. • Morphology and preferential region for the Ag{sub 3}Sn growth depend on Ag content and Ṫ{sub L}. • Rappaz-Boettinger model reasonably estimated the experimental scatter of λ{sub 2}.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Investigating the Electronic Structure of Prospective Water-Splitting Oxide BaCe 0.25 Mn 0.75 O 3-δ before and after Thermal Reduction

BaCe 0.25 Mn 0.75 O 3-δ (BCM), a non-stoichiometric oxide with a layered perovskite-like crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar thermochemical hydrogen generation. Using solar-thermal energy and a reducing environment, oxygen vacancies can be created in high-temperature BCM, and the reduced crystal so obtained can, in turn, produce H 2 by stripping oxygen from H 2 O. Therefore, a first step toward understanding the working mechanism and optimizing the performance of BCM is a thorough and comparative analysis of the electronic structure of the pristine and the reduced material. In this paper, we probe the electronic structure of BCM using the combined effort of first-principles calculations and experimental O K-edge X-ray absorption spectroscopy (XAS). The computed projected density of states (PDOS) and orbital plots are used to propose a simplified model for orbital mixing between the oxygen and metal atoms. With the help of state-of-the-art simulations, we are able to find the origins of the XAS peaks and categorize them on the basis of contribution from Ce and Mn. For the reduced crystal, the calculations show that the change in electron density resulting from the reduction is strongly localized around the oxygen vacancy. Experimental measurements reveal a marked lowering of the first O K-edge peak in the reduced crystal. Using theoretical analysis, this is shown to result from lifting of spin degeneracy in the absorption peaks as well as from a diminished O 2p contribution to the frontier unoccupied orbitals, in accordance with the tight binding scheme. The simulated results serve as a reference for the extent of spectral change as a function of the percentage of oxygen vacancies in the reduced crystal. Here, our study paves the way for the investigation of the working mechanism of BCM and for computational and experimental efforts aimed at design and discovery of efficient water-splitting oxides.

08 HYDROGEN↗

DOE OSTI2024

Heterogeneous mantle effects on the behavior of SmKS waves and outermost core imaging

Seismic traveltime anomalies of waves that traverse the uppermost 100–200 km of the outer core have been interpreted as evidence of reduced seismic velocities (relative to radial reference models) just below the core–mantle boundary (CMB). These studies typically investigate differential traveltimes of SmKS waves, which propagate as P waves through the shallowest outer core and reflect from the underside of the CMB m times. The use of SmKS and S(m-1)KS differential traveltimes for core imaging are often assumed to suppress contributions from earthquake location errors and unknown and unmodelled seismic velocity heterogeneity in the mantle. The goal of this study is to understand the extent to which differential SmKS traveltimes are, in fact, affected by anomalous mantle structure, potentially including both velocity heterogeneity and anisotropy. Velocity variations affect not only a wave's traveltime, but also the path of a wave, which can be observed in deviations of the wave's incoming direction. Since radial velocity variations in the outer core will only minimally affect the wave path, in contrast to other potential effects, measuring the incoming direction of SmKS waves provides an additional diagnostic as to the origin of traveltime anomalies. Here we use arrays of seismometers to measure traveltime and direction anomalies of SmKS waves that sample the uppermost outer core. We form subarrays of EarthScope's regional Transportable Array stations, thus measuring local variations in traveltime and direction. We observe systematic lateral variations in both traveltime and incoming wave direction, which cannot be explained by changes to the radial seismic velocity profile of the outer core. Moreover, we find a correlation between incoming wave direction and traveltime anomaly, suggesting that observed traveltime anomalies may be caused, at least in part, by changes to the wave path and not solely by perturbations in outer core velocity. Modelling of 1-D ray and 3-D wave propagation in global 3-D tomographic models of mantle velocity anomalies match the trend of the observed traveltime anomalies. Overall, we demonstrate that observed SmKS traveltime anomalies may have a significant contribution from 3-D mantle structure, and not solely from outer core structure.

58 GEOSCIENCES↗

DOE OSTI2024

Heterogeneous mantle effects on the behavior of SmKS waves and outermost core imaging

Seismic traveltime anomalies of waves that traverse the uppermost 100–200 km of the outer core have been interpreted as evidence of reduced seismic velocities (relative to radial reference models) just below the core–mantle boundary (CMB). These studies typically investigate differential traveltimes of SmKS waves, which propagate as P waves through the shallowest outer core and reflect from the underside of the CMB m times. The use of SmKS and S(m- 1)KS differential traveltimes for core imaging are often assumed to suppress contributions from earthquake location errors and unknown and unmodelled seismic velocity heterogeneity in the mantle. The goal of this study is to understand the extent to which differential SmKS traveltimes are, in fact, affected by anomalous mantle structure, potentially including both velocity heterogeneity and anisotropy. Velocity variations affect not only a wave’s traveltime, but also the path of a wave, which can be observed in deviations of the wave’s incoming direction. Since radial velocity variations in the outer core will only minimally affect the wave path, in contrast to other potential effects, measuring the incoming direction of SmKS waves provides an additional diagnostic as to the origin of traveltime anomalies. Here we use arrays of seismometers to measure traveltime and direction anomalies of SmKS waves that sample the uppermost outer core. We form subarrays of EarthScope’s regional Transportable Array stations, thus measuring local variations in traveltime and direction. We observe systematic lateral variations in both traveltime and incoming wave direction, which cannot be explained by changes to the radial seismic velocity profile of the outer core. Moreover, we find a correlation between incoming wave direction and traveltime anomaly, suggesting that observed traveltime anomalies may be caused, at least in part, by changes to the wave path and not solely by perturbations in outer core velocity. Modelling of 1-D ray and 3-D wave propagation in global 3-D tomographic models of mantle velocity anomalies match the trend of the observed traveltime anomalies. Overall, we demonstrate that observed SmKS traveltime anomalies may have a significant contribution from 3-D mantle structure, and not solely from outer core structure.

58 GEOSCIENCES↗

DOE OSTI2024

Nitrate and Nitrite at Hanford – From Tanks to Natural Attenuation

Washington River Protection Solutions, LLC (WRPS) contracted Pacific Northwest National Laboratory (PNNL) in support of their maturation testing and analysis to develop and deploy an ambient temperature solidification/stabilization process for low-activity waste (LAW) (referred to as “grout” in this report). The intent of this effort is to support a sample-and-send regulatory and processing strategy in the Hanford 200 West Area, specifically considering grout waste forms disposal at Hanford in the Integrated Disposal Facility (IDF). Currently the disposal of grouted LAW is not an option because the IDF is not permitted to receive this waste form. The material presented in this report is intended to help inform the U.S. Department of Energy (DOE), the site operating contractors, regulatory agencies, and stakeholders of the future implications of IDF disposal of a grouted LAW waste form, specifically for the behavior of nitrate (NO 3 - ) and nitrite (NO 2 - ) at the Hanford. The only calculation of nitrate release from a hypothetical grouted LAW inventory in the IDF showed that the overall release was slightly above the compliance limit of 45 mg/L nitrate and 3.32 mg/L nitrate after 1000 years (Asmussen et al. 2019). As such, uncertainty around the impact of nitrate and nitrite release from the IDF was identified in the recent National Academies of Sciences study of Hanford supplemental LAW by both the national laboratory team and Hanford stakeholders (Bates et al. 2023). However, these calculations (and others for the IDF involving secondary waste grout) may be conservative as no nitrate and nitrite retention in the grout waste form was assumed, nor any attenuation in the subsurface. There is evidence from the literature of processes that can attenuate nitrate migration both in the waste form and in the Hanford subsurface. If found to be technically defensible and likely to occur in the IDF and associated subsurface, then these processes should be included in modeling of the IDF to represent the behavior of nitrate and nitrite more accurately. Doing so would remove unnecessary conservatism in the modeling projections and reduce the uncertainty in assessments of facility compliance of a grouted LAW waste form in the IDF.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

How Do Electricity Pricing Programs Impact the Selection of Energy Efficiency Measures? - A Case Study with U.S. Medium Office Buildings

Building owners usually select energy efficiency measures (EEMs) by referring to return on investment (ROI). Current studies tend to apply static energy price to estimate ROI. However, more and more buildings are adopting dynamic electricity pricing programs. To understand how electricity pricing programs impact the selection of EEMs, this paper presents an analysis of the ROIs of EEMs under different pricing programs using U.S. medium office buildings as an example. Eight EEMs in four typical cities are selected as case studies. Considering five electricity pricing programs scenarios (one static program and four dynamic programs), EEMs are selected based on their ROIs. The main findings are: (1) The ROIs of EEMs change under different pricing programs. (2) In Honolulu, Buffalo, and Denver, replacing interior fixtures with higher-efficiency fixtures has a significantly higher ROI than the rest EEMs under all five pricing programs. However, the ROI of this EEM in Honolulu ranges from 28% to 47% for different pricing programs. (3) Similarly, in Fairbanks, replace heating coil with higher-efficiency coil produce higher ROI than the rest under all five pricing programs. (4) For other EEMs, their ROI rankings vary according to electricity pricing programs.

demand response↗

DOE OSTI2024

MultiSector Dynamics: 2023 Inaugural Workshop Report

Preface The MultiSector Dynamics (MSD) Community of Practice (CoP) hosted an inaugural workshop on October 3-5, 2023 at the University of California, Davis, to bring together members of the MSD community of practice to advance understanding of the co-evolution of human and natural systems, and to build the next generation of tools that bridge sectors, scales, and systems to realize a more resilient and equitable future. The theme of the workshop was "Advancing Complex Adaptive Human-Earth Systems Science in a World of Interconnected Risks". This document outlines the motivation for the workshop, its goals and objectives, the application process, the agenda, overviews of the training sessions offered to the workshop participants and a summary of each breakout session. The MSD workshop report further discusses the feedback from workshop participants and presents some reflections and next steps. The MSD Workshop organizers thank the DOE Office of Science, Earth and Environmental System Modeling, MultiSector Dynamics program area for financial support of its activities through the Integrated Multisector Multiscale Modeling (IM3) project. For more information related to the broader DOE MultiSector Dynamics Program please see https://climatemodeling.science.energy.gov/program-area/multisector-dynamics. D.L.M. and C.M.B. acknowledge support from the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC, for the US Department of Energy (DOE). Disclaimer This report was prepared as an account of work sponsored by an agency of the United States Government. Neither theUnited States Government nor any agency thereof, nor Battelle Memorial Institute, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, complete- ness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial products, process, or service by trade name,trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Pacific Northwest National Laboratory operated by Battelle for the United States Department of Energy Available from:Office of Scientific and Technical Information http://www.OSTI.gov multisectordynamics.org This work is made available under the terms of the Creative Commons Attribution- NonCommercial 4.0 International (CC BY-NC 4.0) https://creativecommons.org/licenses/by-nc/4 Suggested citation: Monier, E., Reed, P.M., Vernon, C.R., Hadjimichael, A., Brelsford, C.M., Burleyson, C.B., Dyreson, A.R., Fletcher, S.M., Giang, A., Gupta, R.S., Jackson, N.D., Jones, A.D., Lamontagne, J.R., McCollum, D.L., Morris, J.F., Moss, R.H., Peng, W., Saari, R.K., Srikrishnan, V., Szinai, J.K., Yoon, J. (2024) MultiSector Dynamics: 2023 Inaugural Workshop Report. MSD-LIVE Data Repository. doi:10.57931/2371710.

Monier, Erwan↗

DOE OSTI2015

A continuous surface reconstruction method on point cloud captured from a 3D surface photogrammetry system

Purpose: To accurately and efficiently reconstruct a continuous surface from noisy point clouds captured by a surface photogrammetry system (VisionRT). Methods: The authors have developed a level-set based surface reconstruction method on point clouds captured by a surface photogrammetry system (VisionRT). The proposed method reconstructs an implicit and continuous representation of the underlying patient surface by optimizing a regularized fitting energy, offering extra robustness to noise and missing measurements. By contrast to explicit/discrete meshing-type schemes, their continuous representation is particularly advantageous for subsequent surface registration and motion tracking by eliminating the need for maintaining explicit point correspondences as in discrete models. The authors solve the proposed method with an efficient narrowband evolving scheme. The authors evaluated the proposed method on both phantom and human subject data with two sets of complementary experiments. In the first set of experiment, the authors generated a series of surfaces each with different black patches placed on one chest phantom. The resulting VisionRT measurements from the patched area had different degree of noise and missing levels, since VisionRT has difficulties in detecting dark surfaces. The authors applied the proposed method to point clouds acquired under these different configurations, and quantitatively evaluated reconstructed surfaces by comparing against a high-quality reference surface with respect to root mean squared error (RMSE). In the second set of experiment, the authors applied their method to 100 clinical point clouds acquired from one human subject. In the absence of ground-truth, the authors qualitatively validated reconstructed surfaces by comparing the local geometry, specifically mean curvature distributions, against that of the surface extracted from a high-quality CT obtained from the same patient. Results: On phantom point clouds, their method achieved submillimeter reconstruction RMSE under different configurations, demonstrating quantitatively the faith of the proposed method in preserving local structural properties of the underlying surface in the presence of noise and missing measurements, and its robustness toward variations of such characteristics. On point clouds from the human subject, the proposed method successfully reconstructed all patient surfaces, filling regions where raw point coordinate readings were missing. Within two comparable regions of interest in the chest area, similar mean curvature distributions were acquired from both their reconstructed surface and CT surface, with mean and standard deviation of (μ{sub recon} = − 2.7 × 10{sup −3} mm{sup −1}, σ{sub recon} = 7.0 × 10{sup −3} mm{sup −1}) and (μ{sub CT} = − 2.5 × 10{sup −3} mm{sup −1}, σ{sub CT} = 5.3 × 10{sup −3} mm{sup −1}), respectively. The agreement of local geometry properties between the reconstructed surfaces and the CT surface demonstrated the ability of the proposed method in faithfully representing the underlying patient surface. Conclusions: The authors have integrated and developed an accurate level-set based continuous surface reconstruction method on point clouds acquired by a 3D surface photogrammetry system. The proposed method has generated a continuous representation of the underlying phantom and patient surfaces with good robustness against noise and missing measurements. It serves as an important first step for further development of motion tracking methods during radiotherapy.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2001

Sympathetic restraint of respiratory sinus arrhythmia: implications for vagal-cardiac tone assessment in humans

Clinicians and experimentalists routinely estimate vagal-cardiac nerve traffic from respiratory sinus arrhythmia. However, evidence suggests that sympathetic mechanisms may also modulate respiratory sinus arrhythmia. Our study examined modulation of respiratory sinus arrhythmia by sympathetic outflow. We measured R-R interval spectral power in 10 volunteers that breathed sequentially at 13 frequencies, from 15 to 3 breaths/min, before and after beta-adrenergic blockade. We fitted changes of respiratory frequency R-R interval spectral power with a damped oscillator model: frequency-dependent oscillations with a resonant frequency, generated by driving forces and modified by damping influences. beta-Adrenergic blockade enhanced respiratory sinus arrhythmia at all frequencies (at some, fourfold). The damped oscillator model fit experimental data well (39 of 40 ramps; r = 0.86 +/- 0.02). beta-Adrenergic blockade increased respiratory sinus arrhythmia by amplifying respiration-related driving forces (P < 0.05), without altering resonant frequency or damping influences. Both spectral power data and the damped oscillator model indicate that cardiac sympathetic outflow markedly reduces heart period oscillations at all frequencies. This challenges the notion that respiratory sinus arrhythmia is mediated simply by vagal-cardiac nerve activity. These results have important implications for clinical and experimental estimation of human vagal cardiac tone.

NASA Discipline Cardiopulmonary↗

DOE OSTI2015

Field Test and Evaluation of Engineered Biomineralization Technology for Sealing Existing Wells

This research project addresses one of the goals of the U.S. Department of Energy (DOE) Carbon Storage Program (CSP) aimed at developing Advanced Wellbore Integrity Technologies to Ensure Permanent Geologic Carbon Storage. The technology field-tested in this research project is referred to as microbially induced calcite precipitation (MICP), which utilizes a biologically-based process to precipitate calcium carbonate. If properly controlled MICP can successfully seal fractures, high permeability zones, and compromised wellbore cement in the vicinity of wellbores and in nearby caprock, thereby improving the storage security of geologically-stored carbon dioxide. This report describes an MICP sealing field test performed on a 24.4 cm (9.625 inch) diameter well located on the Gorgas Steam Generation facility near Jasper, Alabama. The research was aimed at (1) developing methods for delivering MICP promoting fluids downhole using conventional oil field technologies and (2) assessing the ability of MICP to seal cement and formation fractures in the near wellbore region in a sandstone formation. Both objectives were accomplished successfully during a field test performed during the period April 1-11, 2014. The test resulted in complete biomineralization sealing of a horizontal fracture located 340.7 m (1118 feet) below ground surface. A total of 24 calcium injections and six microbial inoculation injections were required over a three day period in order to achieve complete sealing. The fractured region was considered completely sealed when it was no longer possible to inject fluids into the formation without exceeding the initial formation fracture pressure. The test was accomplished using conventional oil field technology including an 11.4 L (3.0 gallon) wireline dump bailer for injecting the biomineralization materials downhole. Metrics indicating successful MICP sealing included reduced injectivity during seal formation, reduction in pressure falloff, and demonstration of MICP by-products including calcium carbonate (CaCO 3 ) in treated regions of side wall cores. This project successfully integrated mesoscale laboratory experiments at the Center for Biofilm Engineering (CBE) together with simulation modeling conducted at the University of Stuttgart to develop the protocol for conducting the biomineralization sealing test in the field well.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Three-Dimensional Modeling of Fracture Clusters in Geothermal Reservoirs

The objective of this is to develop a 3-D numerical model for simulating mode I, II, and III (tensile, shear, and out-of-plane) propagation of multiple fractures and fracture clusters to accurately predict geothermal reservoir stimulation using the virtual multi-dimensional internal bond (VMIB). Effective development of enhanced geothermal systems can significantly benefit from improved modeling of hydraulic fracturing. In geothermal reservoirs, where the temperature can reach or exceed 350oC, thermal and poro-mechanical processes play an important role in fracture initiation and propagation. In this project hydraulic fracturing of hot subsurface rock mass will be numerically modeled by extending the virtual multiple internal bond theory and implementing it in a finite element code, WARP3D, a three-dimensional finite element code for solid mechanics. The new constitutive model along with the poro-thermoelastic computational algorithms will allow modeling the initiation and propagation of clusters of fractures, and extension of pre-existing fractures. The work will enable the industry to realistically model stimulation of geothermal reservoirs. The project addresses the Geothermal Technologies Office objective of accurately predicting geothermal reservoir stimulation (GTO technology priority item). The project goal will be attained by: (i) development of the VMIB method for application to 3D analysis of fracture clusters; (ii) development of poro- and thermoelastic material sub-routines for use in 3D finite element code WARP3D; (iii) implementation of VMIB and the new material routines in WARP3D to enable simulation of clusters of fractures while accounting for the effects of the pore pressure, thermal stress and inelastic deformation; (iv) simulation of 3D fracture propagation and coalescence and formation of clusters, and comparison with laboratory compression tests; and (v) application of the model to interpretation of injection experiments (planned by our industrial partner) with reference to the impact of the variations in injection rate and temperature, rock properties, and in-situ stress.

15 GEOTHERMAL ENERGY↗

DOE OSTI2018

Energy Savings Analysis of the Proposed NYStretch-Energy Code 2018

This study was conducted by the Pacific Northwest National Laboratory (PNNL) in support of the stretch energy code development led by the New York State Energy Research and Development Authority (NYSERDA). In 2017 NYSERDA developed its 2016 Stretch Code Supplement to the 2016 New York State Energy Conservation Construction Code (hereinafter referred to as “NYStretch-Energy”). NYStretch-Energy is intended as a model energy code for statewide voluntary adoption that anticipates other code advancements culminating in the goal of a statewide Net Zero Energy Code by 2028. Since then, NYSERDA continues to develop the NYStretch-Energy Code 2018 edition. To support the effort, PNNL conducted energy simulation analysis to quantify the energy savings of proposed commercial provisions of the NYStretch-Energy Code (2018) in New York. The focus of this project is the 20% improvement over existing commercial model energy codes. A key requirement of the proposed stretch code is that it be ‘adoptable’ as an energy code, meaning that it must align with current code scope and limitations, and primarily impact building components that are currently regulated by local building departments. It is largely limited to prescriptive measures, which are what most building departments and design projects are most familiar with. This report describes a set of energy-efficiency measures (EEMs) that demonstrate 20% energy savings over ANSI/ASHRAE/IES Standard 90.1-2013 (ASHRAE 2013) across a broad range of commercial building types and all three climate zones in New York. In collaboration with New Building Institute, the EEMs were developed from national model codes and standards, high-performance building codes and standards, regional energy codes, and measures being proposed as part of the on-going code development process. PNNL analyzed these measures using whole building energy models for selected prototype commercial buildings and multifamily buildings representing buildings in New York. Section 2 of this report describes the analysis methodology, including the building types and construction area weights update for this analysis, the baseline, and the method to conduct the energy saving analysis. Section 3 provides detailed specifications of the EEMs and bundles. Section 4 summarizes the results of individual EEMs and EEM bundles by building type, energy end-use and climate zone. Appendix A documents detailed descriptions of the selected prototype buildings. Appendix B provides energy end-use breakdown results by building type for both the baseline code and stretch code in all climate zones.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Wavelength dependent photochemistry of an iron dinitrogen hydride complex via multiple spectroscopies – competing ejection of axial ligands

Nitrogenase (N 2 ase) is a critical enzyme which catalyzes the reaction of N 2 → NH 3 in nature. Studies on the spectroscopy and photochemistry of trans-[Fe II (DMeOPrPE) 2 (N 2 )H][BPh 4 ] (1) and its isotopologues (2–6) provide a possible first step to evaluate the geometries and properties of the real N 2 ase–N 2 structure(s). In this article, we have used FT-IR, FT-Raman, synchrotron-based nuclear resonant vibrational spectroscopy (NRVS) and DFT calculations to examine and assign the normal modes of these complexes. In addition, we have monitored their wavelength dependent photochemistry using mid-IR, near-IR, NRVS, and Mössbauer spectroscopies. Two distinct photolysis pathways are observed with mid-IR at (nominal) 4 K – (1) the cleavage of Fe–N 2 bond in UV or visible light photolyses, which presents a unipolar disappearance of the N 2 peak at 2094 cm −1 and is recombinable; (2) the ejection of trans hydrogen atom with UV irradiation, which has a pair of bipolar peaks with the disappearance of N 2 at 2094 cm −1 and the appearance of a new species at 2056 cm −1 and is non-recombinable. The latter peak is well aligned with the N 2 peak in an Fe I reference complex (7). The combination of mid IR monitored photolysis/recombination and NRVS monitored photolysis form the central evidence for the conclusions in this article. In particular, the Fe II –N 2 and Fe I –H·dissociations are in competition with each other in UV or UV-inclusive photolyses of this dinitrogen hydride complex. In addition, near-IR and Mössbauer also provide consistent evidence about Fe I . This wavelength dependent photochemical work is the first one on a reaction active N 2 ase–N 2 model complex and it also demonstrates the competition ejection between two axial ligands (H· and N 2 ). It offers valuable information for future studies on real N 2 ase–N 2 and its photolysis products.

Dong, Weibing [Liaoning Normal University (China)]↗

DOE OSTI2023

Numerical Analysis of Novel Plate Type Heat Exchanger with Oval-Twisted Channels

The novel heat exchanger (HX) designs implementing geometrical and surface modification combinations are expected to perform better than traditional HX technologies. Applied enhancement techniques seek to achieve (1) higher overall heat transfer performance, (2) increased compactness, and (3) simplified or comparable manufacturability. One innovative enhancement technique is to generate swirling flow vortices induced by channel or tube twisting. The turbulence generated by the twisted cross-section greatly enhances the heat transfer rate with minimal increases in pressure drop. Plate-type HXs and Printed Circuit Heat Exchangers (PCHXs) are compact designs that achieve high heat transfer rates per unit volume by utilizing several small channels, which maximizes the heat transfer surface area between the hot and cold fluids. Currently, advanced manufacturing technologies enable the design and fabrication of compact-type units with complicated channel geometries to achieve the highest performance and meet the compactness criteria of innovative HX technology. The proposed HX design concept combines the compactness of plate-type HXs and twisted channels, which provide additional turbulence and flow swirl enhancement. The plate-type oval-twisted HX (PTOTHX) is a crossflow configuration, with 16 short channels on one side (for hot fluid) and 8 long channels on the perpendicular side (for cold fluid). The inlet plenums have flow guide vanes to redirect flow and produce uniformity across the various flow paths. The compact size and purportedly improved heat transfer performance of the PTOTHX investigated herein prove its viability in various applications. Some notable potential nuclear applications of the PTOTHX include reactor core, spent fuel cooling, and residual heat dissipation. To establish a reference case, circular channels (PTCHX) are also considered in the present study for comparison with (PTOTHX). This paper aims to outline the numerical analysis procedures for determining the viability of the PTOTHX by comparing its heat transfer performance with the PTCHX units. The computational study used STAR-CCM+, a commercial computational fluid dynamics (CFD) code. Sensitivity analysis and model selection studies are conducted to determine the appropriate mesh density and turbulence model to provide the reported results. Numerical analyses comparing the Nusselt number (Nu) of the PTOTHX design with a comparable HX unit, including a circular cross-section and no twisting (PTCHX), show an overall heat transfer performance increase of 29-55% for balanced flow and 29-59% for imbalanced flow. Oval-cross-sectional twisted channels induce swirling flow vortices, enhancing the working fluid's convective heat transfer capabilities.

25 ENERGY STORAGE↗

DOE OSTI2022

The 2022 magneto-optics roadmap

Abstract Magneto-optical (MO) effects, viz. magnetically induced changes in light intensity or polarization upon reflection from or transmission through a magnetic sample, were discovered over a century and a half ago. Initially they played a crucially relevant role in unveiling the fundamentals of electromagnetism and quantum mechanics. A more broad-based relevance and wide-spread use of MO methods, however, remained quite limited until the 1960s due to a lack of suitable, reliable and easy-to-operate light sources. The advent of Laser technology and the availability of other novel light sources led to an enormous expansion of MO measurement techniques and applications that continues to this day (see section 1). The here-assembled roadmap article is intended to provide a meaningful survey over many of the most relevant recent developments, advances, and emerging research directions in a rather condensed form, so that readers can easily access a significant overview about this very dynamic research field. While light source technology and other experimental developments were crucial in the establishment of today’s magneto-optics, progress also relies on an ever-increasing theoretical understanding of MO effects from a quantum mechanical perspective (see section 2), as well as using electromagnetic theory and modelling approaches (see section 3) to enable quantitatively reliable predictions for ever more complex materials, metamaterials, and device geometries. The latest advances in established MO methodologies and especially the utilization of the MO Kerr effect (MOKE) are presented in sections 4 (MOKE spectroscopy), 5 (higher order MOKE effects), 6 (MOKE microscopy), 8 (high sensitivity MOKE), 9 (generalized MO ellipsometry), and 20 (Cotton–Mouton effect in two-dimensional materials). In addition, MO effects are now being investigated and utilized in spectral ranges, to which they originally seemed completely foreign, as those of synchrotron radiation x-rays (see section 14 on three-dimensional magnetic characterization and section 16 on light beams carrying orbital angular momentum) and, very recently, the terahertz (THz) regime (see section 18 on THz MOKE and section 19 on THz ellipsometry for electron paramagnetic resonance detection). Magneto-optics also demonstrates its strength in a unique way when combined with femtosecond laser pulses (see section 10 on ultrafast MOKE and section 15 on magneto-optics using x-ray free electron lasers), facilitating the very active field of time-resolved MO spectroscopy that enables investigations of phenomena like spin relaxation of non-equilibrium photoexcited carriers, transient modifications of ferromagnetic order, and photo-induced dynamic phase transitions, to name a few. Recent progress in nanoscience and nanotechnology, which is intimately linked to the achieved impressive ability to reliably fabricate materials and functional structures at the nanoscale, now enables the exploitation of strongly enhanced MO effects induced by light–matter interaction at the nanoscale (see section 12 on magnetoplasmonics and section 13 on MO metasurfaces). MO effects are also at the very heart of powerful magnetic characterization techniques like Brillouin light scattering and time-resolved pump-probe measurements for the study of spin waves (see section 7), their interactions with acoustic waves (see section 11), and ultra-sensitive magnetic field sensing applications based on nitrogen-vacancy centres in diamond (see section 17). Despite our best attempt to represent the field of magneto-optics accurately and do justice to all its novel developments and its diversity, the research area is so extensive and active that there remains great latitude in deciding what to include in an article of this sort, which in turn means that some areas might not be adequately represented here. However, we feel that the 20 sections that form this 2022 magneto-optics roadmap article, each written by experts in the field and addressing a specific subject on only two pages, provide an accurate snapshot of where this research field stands today. Correspondingly, it should act as a valuable reference point and guideline for emerging research directions in modern magneto-optics, as well as illustrate the directions this research field might take in the foreseeable future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2000

Food and nutrition in space: application to human health

The National Aeronautics and Space Administration begins the new millennium with the hope of expanding human space exploration beyond Earth's orbit. These extended-duration missions (3-5 years) require an in-depth assessment of the critical risks (referred to as "show stoppers") to humans when exposed to the remote environment and reduced gravity conditions for such long periods of time. Food, and the nutrition it provides, is paramount to crew health. For short-duration spaceflight (30 days), the nutrient requirements pertaining to physiological adaptations are likely to be satisfied without significant impact on crew performance or health. However, prolonged exposure to reduced gravity, or microgravity, and isolation may alter human nutrient requirements as well as increase the psychosocial role of food/meals in daily activities. An outline of critical questions and related research needs in the area of food and nutrition has been drafted (1) at NASA JSC with the help of the National Space Biomedical Research Institute (http://www.nsbri.org). The research areas outlined in this plan will directly impact the success of extended-duration human space missions. Findings from this research will have direct applications to human health issues faced here on Earth.

NASA Discipline Regulatory Physiology↗

DOE OSTI2016

Topics in Theoretical Physics

This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of these below. Relativity is founded on a symmetry property of nature called "Lorentz Invariance". Like all symmetry properties, it is essential to determine precisely how symmetric nature actually is; that is, do the laws of nature fully respect the symmetry or is there room for tiny symmetry violating effects? An important consequence of Lorentz invariance is the existence of a universal limiting velocity for all physical particles. Light travels at this limiting velocity so it is frequently referred to as simply "the speed of light", but relativity requires that ALL particles travel more slowly than this speed. Once the Higgs particle was discovered in 2012 a natural question was whether or not this particle's speed was consistent with relativity. Although the speed of the Higgs particle is not measurable directly, Cohen has shown that, if the maximal speed of the Higgs particle was not precisely the same as the speed of light, then the Higgs would have some unusual properties. In some cases the Higgs would be unstable to some unusual decay modes; in other cases the interactions of the Higgs with other particles would change the properties of these other particles in ways that could be observed in so-called cosmic rays, very energetic particles (such as photons, protons and other atomic nuclei) coming from space. Once these particles hit the upper atmosphere they produce a "shower" of particles that can be seen by ground-based instruments. If the Higgs has a maximal speed that differs even a tiny bit from the speed of light these showers would look quite different from what is observed. In this way Cohen was able to establish that the Higgs travels with a maximal speed that cannot differ from the speed of light by more than one part in a thousand-trillion. This is by far the most precisely determined property of the Higgs particle. Cohen and Schmaltz reviewed evidence from the Large Hadron Collider (LHC), a particle physics experiment operating at the CERN laboratory near Geneva, for a new particle sometimes called a W'. This evidence included certain unexpected by-products in collisions of protons at very high energy. While the evidence was not significant enough to claim a discovery, it was sufficiently intriguing that many particle theorists worked to construct explanations for this signal. Cohen and Schmaltz were able to determine that such explanations are highly constrained by previous experiments involving collisions of very energetic particles. Nevertheless they were able to construct a theory that adequately explains the LHC data and remain consistent with prior experiments. Their explanation predicts the existence of yet another new particle, called a Z', with a mass slightly greater than that of the W'. This additional particle, if it exists, should be seen as more data is collected from the LHC. Amusingly, there is one collision by-product that has already been seen by the CMS experiment at the LHC that supports the existence of this new particle; however, it is not unlikely that this single event is a so-called "background" event, that is a somewhat atypical by-product of a conventional Standard Model process. This theory for the anomalous LHC data will either be confirmed or excluded with further data-taking at the LHC. The ratio of the number of electrons produced in bottom quark decays over the number of muons produced has been measured at the LHC. This ratio is interesting because it can be predicted very precisely from a basic property of the Standard Model: lepton universality. If lepton universality is correct, the ratio of electrons to muons is predicted to be equal to 1. The first measurements of this ratio find a value different from 1 with a statistical significance of about 3 standard deviations. Schmaltz and collaborator proposed a new extension of the Standard Model which can explain the new data. In addition, Schmaltz and collaborators proposed several new measurements of ratios of decay rates which can confirm or rule out the surprising results from the earlier LHC data. The most recent and precise measurements of the cosmic microwave background from the Planck satellite, from a combination of measurements of the dark matter distribution in the universe, and from a measurement of the expansion rate of the universe today show some disagreement when interpreted in terms of the so-called LambdaCDM model. Schmaltz and collaborators proposed an alternative model to LambdaCDM in which the usual cold dark matter is replaced by a new ``dark sector". This sector consists of a cold dark matter particle which interacts with a newly postulated dark radiation component of the universe. The dark radiation can help explain the discrepancy in measurements of the expansion rate, and the dark matter interactions subtly modify the clumping of dark matter at large scales, thus potentially explaining both kinds of tensions in the data. In two publications Schmaltz described the new model and then performed a precision comparison of the predictions of the model with all currently available cosmological data. The results favor the new model at the level of three standard deviations with current data. Quantum Field Theory (QFT) is the language we use to describe quantum systems which are consistent with Einstein’s theory of Special Relativity. In particular, the requirement of Einstein’s theory that signals not travel faster than the speed of light constrains the types of interactions which particles can engage in. One consequence of relativity is that these interactions cannot preserve particle number. The stronger the interactions, the more severe the particle number violation in a given Relativistic QFT. When particle number violation is strong, it becomes very difficult to adequately parameterize the quantum wave function (which characterizes the state of a quantum system). For example, though we can formulate the QFT which describes the strong force as a set of interactions between quark and gluon particles, we have no clear idea how to express the proton state in terms of these quarks and gluons. This is because the proton, though a bound state of quarks and gluons, is not a state of a fixed number of particles due to strong interactions. Yet, understanding the proton state is very important in order to theoretically predict the reaction rates observed at the LHC in Geneva, which is a proton-proton collider. Katz has formulated a new approach to QFT, which among other things offers a way to adequately approximate the quantum wave function of a bound state at strong coupling. The approximation scheme is related to the fact that any sensible QFT (including that of the strong interactions) is at short distances approximately self-similar upon rescaling of space and time. It turns out that keeping track of the response upon this rescaling is important in efficiently parameterizing the state. Katz and collaborators have used this observation to approximate the state of the proton in toy versions of the strong force. In the late 60s Sheldon Glashow, Abdus Salam and Steven Weinberg (1979 Nobel Prize awardees) proposed a theory unifying weak and electromagnetic interaction which assumed the existence of new particles, the W and Z bosons. The W and Z bosons were eventually detected in high-energy collision in a particle accelerator at CERN, and the recent discovery of the Higgs meson at the Large Hadron Collider (LHC), always at CERN, completed the picture. However, deep theoretical considerations indicate that the theory by Glashow, Weinberg and Salam, often referred to as "the standard model" cannot be the whole story: the existence of new particles and new interactions at yet higher energies is widely anticipated. The experiments at the LHC are looking for these, while theorists, like Brower, Rebbi and collaborators, are investigating models for these new interactions. Working in a large national collaboration with access to the most powerful DOE computers Brower, Rebbi and colleagues have been using calculational techniques, similar to those successfully employed for many years to investigate the interactions among quarks in nucleons, to study theories that can describe the expected "beyond the standard model" (BSM) interactions. Their results, which include also a model for dark matter, have been published in several refereed papers in prestigious journals. Various ideas in topologically interesting field theories predict hypothetical objects such as fractional charges and Majorana excitations. However, such fascinating objects have not been seen in particle physics. Nevertheless, these objects demonstrate possible phenomena that quantum field theory can support. Pi used condensed matter physics as a laboratory to study possible realizations and observable effects of these objects predicted by quantum field theory. In recent times there has developed considerable interest among condensed matter field theorists in precisely the same geometrical and topological structures, which were first discovered in particle physics field theories. From particle physicists' point of view, this is an interesting development, since condensed matter provides an arena in which one can concretely realize particle physics ideas. Moreover, particle physicists can learn new ideas from condensed matter physics. Higgs phenomenon is precisely an important particle physics realization of condensed matter ideas. In contrast to the small distance characterizing condensed matter systems, field theory also describes large distance physics characterizing cosmology. Pi worked on various geometrical effects in the standard theory of cosmology, viz general relativity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Simplified predictive models for CO 2 sequestration performance assessment

CO2 sequestration in deep saline formations is increasingly being considered as a viable strategy for the mitigation of greenhouse gas emissions from anthropogenic sources. In this context, detailed numerical simulation based models are routinely used to understand key processes and parameters affecting pressure propagation and buoyant plume migration following CO2 injection into the subsurface. As these models are data and computation intensive, the development of computationally-efficient alternatives to conventional numerical simulators has become an active area of research. Such simplified models can be valuable assets during preliminary CO2 injection project screening, serve as a key element of probabilistic system assessment modeling tools, and assist regulators in quickly evaluating geological storage projects. We present three strategies for the development and validation of simplified modeling approaches for CO2 sequestration in deep saline formations: (1) simplified physics-based modeling, (2) statisticallearning based modeling, and (3) reduced-order method based modeling. In the first category, a set of full-physics compositional simulations is used to develop correlations for dimensionless injectivity as a function of the slope of the CO2 fractional-flow curve, variance of layer permeability values, and the nature of vertical permeability arrangement. The same variables, along with a modified gravity number, can be used to develop a correlation for the total storage efficiency within the CO2 plume footprint. Furthermore, the dimensionless average pressure buildup after the onset of boundary effects can be correlated to dimensionless time, CO2 plume footprint, and storativity contrast between the reservoir and caprock. In the second category, statistical “proxy models” are developed using the simulation domain described previously with two approaches: (a) classical Box-Behnken experimental design with a quadratic response surface, and (b) maximin Latin Hypercube sampling (LHS) based design with a multidimensional kriging metamodel fit. For roughly the same number of simulations, the LHS-based metamodel yields a more robust predictive model, as verified by a k-fold cross-validation approach (with data split into training and test sets) as well by validation with an independent dataset. In the third category, a reduced-order modeling procedure is utilized that combines proper orthogonal decomposition (POD) for reducing problem dimensionality with trajectory-piecewise linearization (TPWL) in order to represent system response at new control settings from a limited number of training runs. Significant savings in computational time are observed with reasonable accuracy from the PODTPWL reduced-order model for both vertical and horizontal well problems – which could be important in the context of history matching, uncertainty quantification and optimization problems. The simplified physics and statistical learning based models are also validated using an uncertainty analysis framework. Reference cumulative distribution functions of key model outcomes (i.e., plume radius and reservoir pressure buildup) generated using a 97-run full-physics simulation are successfully validated against the CDF from 10,000 sample probabilistic simulations using the simplified models. The main contribution of this research project is the development and validation of a portfolio of simplified modeling approaches that will enable rapid feasibility and risk assessment for CO2 sequestration in deep saline formations.

54 ENVIRONMENTAL SCIENCES↗