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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Viral afterlife: SARS-CoV-2 as a reservoir of immunomimetic peptides that reassemble into proinflammatory supramolecular complexes

It is unclear how severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection leads to the strong but ineffective inflammatory response that characterizes severe Coronavirus disease 2019 (COVID-19), with amplified immune activation in diverse cell types, including cells without angiotensin-converting enzyme 2 receptors necessary for infection. Proteolytic degradation of SARS-CoV-2 virions is a milestone in host viral clearance, but the impact of remnant viral peptide fragments from high viral loads is not known. Here, we examine the inflammatory capacity of fragmented viral components from the perspective of supramolecular self-organization in the infected host environment. Interestingly, a machine learning analysis to SARS-CoV-2 proteome reveals sequence motifs that mimic host antimicrobial peptides (xenoAMPs), especially highly cationic human cathelicidin LL-37 capable of augmenting inflammation. Such xenoAMPs are strongly enriched in SARS-CoV-2 relative to low-pathogenicity coronaviruses. Moreover, xenoAMPs from SARS-CoV-2 but not low-pathogenicity homologs assemble double-stranded RNA (dsRNA) into nanocrystalline complexes with lattice constants commensurate with the steric size of Toll-like receptor (TLR)-3 and therefore capable of multivalent binding. Such complexes amplify cytokine secretion in diverse uninfected cell types in culture (epithelial cells, endothelial cells, keratinocytes, monocytes, and macrophages), similar to cathelicidin’s role in rheumatoid arthritis and lupus. The induced transcriptome matches well with the global gene expression pattern in COVID-19, despite using <0.3% of the viral proteome. Delivery of these complexes to uninfected mice boosts plasma interleukin-6 and CXCL1 levels as observed in COVID-19 patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Suppression of Helium Bubble Nucleation in Beryllium Exposed Tungsten Surfaces.

One of the most severe obstacles to increasing the longevity of tungsten-based plasma facing components, such as divertor tiles, is the surface deterioration driven by sub-surface helium bubble formation and rupture. Supported by experimental observations at PISCES, this work uses molecular dynamics simulations to identify the microscopic mechanisms underlying suppression of helium bubble formation by the introduction of plasma-borne beryllium. Simulations of the initial surface material (crystalline W), early-time Be exposure (amorphous W-Be) and final WBe 2 intermetallic surfaces were used to highlight the effect of Be. Significant differences in He retention, depth distribution and cluster size were observed in the cases with beryllium present. Helium resided much closer to the surface in the Be cases with nearly 80% of the total helium inventory located within the first 2 nm. Moreover, coarsening of the He depth profile due to bubble formation is suppressed due to a one-hundred fold decrease in He mobility in WBe2, relative to crystalline W. This is further evidenced by the drastic reduction in He cluster sizes even when it was observed that both the amorphous W-Be and WBe 2 intermetallic phases retain nearly twice as much He during cumulative implantation studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Study of Helium Irradiation Effect on Al6061 Alloy Fabricated by Additive Friction Stir Deposition

Additive friction stir deposition (AFS-D) is considered a productive method of additive manufacturing (AM) due to its ability to produce dense mechanical parts at a faster deposition rate compared to other AM methods. Al6061 alloy finds extensive application in aerospace and nuclear engineering; nevertheless, exposure to radiation or high-energy particles over time tends to deteriorate their mechanical performance. However, the effect of radiation on the components manufactured using the AFS-D method is still unexamined. In this work, samples from the as-fabricated Al6061 alloy, by AFS-D, and the Al6061 feedstock rod were irradiated with He+ ions to 10 dpa at ambient temperature. The microstructural and mechanical changes induced by irradiation of He+ were examined using a scanning electron microscope (SEM), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), and nanoindentation. This study demonstrates that, at 10 dpa of irradiation damage, the feedstock Al6061 produced a bigger size of He bubbles than the AFS-D Al6061. Nanoindentation analysis revealed that both the feedstock Al6061 and AFS-D Al6061 samples have experienced radiation-induced hardening. These studies provide a valuable understanding of the microstructural and mechanical performance of AFS-D materials in radiation environments, offering essential data for the selection of materials and processing methods for potential application in aerospace and nuclear engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Studies on the scintillation light detection in the ProtoDUNE Dual Phase liquid-argon TPC and its capability for the supernova trigger in DUNE

The Deep Underground Neutrino Experiment (DUNE) is a long-baseline neutrino oscillation experiment that aims at addressing key questions in neutrino physics in the next decades. Its scientific program includes the detection of the neutrino flux from a core-collapse supernova. The DUNE far detector will have four 17-kt mass liquid-argon (LAr) time-projection chamber (TPC) modules. ProtoDUNE Dual Phase (DP), a dual-phase LAr TPC with 300 t of active mass and 6 m of drift distance, was operated with cosmic muons in 2019-2020 as part of an R&D program at the CERN Neutrino Platform to demonstrate the feasibility of the technology at such a large scale. In a LAr TPC, the photon detection system (PDS) provides fun- damental timing information and trigger capabilities. The PDS of ProtoDUNE-DP, which consisted of 36 photomultiplier tubes (PMTs), counted on a dedicated light calibration system (LCS) to monitor the PMT response. In this dissertation, the characterization and validation of the ProtoDUNE-DP PDS and LCS components before their installation will be reviewed, highlighting the results of general interest for experiments that use liquid noble gasses as target medium. The results from the stable performance of both systems in the detector during 15 months will be presented next as well as the studies on the scintillation light detection in ProtoDUNE-DP, where the collection of light produced in LAr at 7 m from the photosensors has been achieved for the first time. It is worth pointing out that the excellent LAr purity and the large size of the detector have enabled to develop a unique data-driven investigation on aspects that are critical for LAr- based experiments but that are not completely understood. The analyses cover the characterization of the low-energy background detected by the PDS, the quantification of the electric field impact on the light yield, the evaluation of the Rayleigh scattering affecting the light propagation, and the analysis of the PMT detection efficiency. The effect of the VUV reflectivity of the detector materials will be also discussed. In addition, the estimation of the cosmic muon flux crossing the TPC and the study of the observed light yield by the PDS will be reported. Finally, the results from the simulation-based study of the supernova burst trigger capability with the PDS of a 12.1-kt active mass dual-phase LAr TPC as the one proposed for DUNE will be summarized. Several configurations of reflective foils installed in the TPC to enhance the light collection will be compared

Gallego-Ros, Ana↗
DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Studies on the scintillation light detection in the ProtoDUNE Dual Phase liquid-argon TPC and its capability for the supernova trigger in DUNE

The Deep Underground Neutrino Experiment (DUNE) is a long-baseline neutrino oscillation experiment that aims at addressing key questions in neutrino physics in the next decades. Its scientific program includes the detection of the neutrino flux from a core-collapse supernova. The DUNE far detector will have four 17-kt mass liquid-argon (LAr) time-projection chamber (TPC) modules. ProtoDUNE Dual Phase (DP), a dual-phase LAr TPC with 300 t of active mass and 6 m of drift distance, was operated with cosmic muons in 2019-2020 as part of an R&D program at the CERN Neutrino Platform to demonstrate the feasibility of the technology at such a large scale. In a LAr TPC, the photon detection system (PDS) provides fundamental timing information and trigger capabilities. The PDS of ProtoDUNE-DP, which consisted of 36 photomultiplier tubes (PMTs), counted on a dedicated light calibration system (LCS) to monitor the PMT response. In this dissertation, the characterization and validation of the ProtoDUNE-DP PDS and LCS components before their installation will be reviewed, highlighting the results of general interest for experiments that use liquid noble gasses as target medium. The results from the stable performance of both systems in the detector during 15 months will be presented next as well as the studies on the scintillation light detection in ProtoDUNE-DP, where the collection of light produced in LAr at 7 m from the photosensors has been achieved for the first time. It is worth pointing out that the excellent LAr purity and the large size of the detector have enabled to develop a unique data-driven investigation on aspects that are critical for LAr-based experiments but that are not completely understood. The analyses cover the characterization of the low-energy background detected by the PDS, the quantification of the electric field impact on the light yield, the evaluation of the Rayleigh scattering affecting the light propagation, and the analysis of the PMT detection efficiency. The effect of the VUV reflectivity of the detector materials will be also discussed. In addition, the estimation of the cosmic muon flux crossing the TPC and the study of the observed light yield by the PDS will be reported. Finally, the results from the simulation-based study of the supernova burst trigger capability with the PDS of a 12.1-kt active mass dual-phase LAr TPC as the one proposed for DUNE will be summarized. Several configurations of reflective foils installed in the TPC to enhance the light collection will be compared.

Gallego Ros, Ana↗
DOE OSTI2023

Plasmons in Z 2 topological insulators

Here, we study plasmonic excitations in the Kane-Mele model, a two-dimensional Z 2 topological insulator on the honeycomb lattice, using the random phase approximation (RPA). In the topologically nontrivial phase, the model has conducting edge states that traverse the bulk energy gap and display spin-momentum locking. Such a state of matter is called the quantum spin hall (QSH) phase, which is robust against time-reversal (TR) invariant perturbations. We find that in the QSH phase, gapless spin-polarized plasmons can be excited on the edges of the system. The propagation of these plasmons is chiral for each individual spin component and shows spin-momentum locking for both spin components on the same edge. Moreover, we study the effect of external magnetic fields on the gapless edge plasmons. Specifically, out-of-plane magnetic fields delocalize edge plasmons propagating in one direction without affecting the other one, while an in-plane magnetic field can be applied to selectively excite a specific spin-plasmon branch with proper doping or gating to the system. Our findings may have potential applications in novel plasmonic and spintronic devices. We also investigate plasmons in the Kane-Mele model on a finite-sized diamond-shaped nanoflake and observe low-energy plasmons circulating the boundary of the material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Light-front holography model of the EMC effect

A new two-component model of the EMC effect based on Light-Front Holographic QCD (LFHQCD) is presented. The model suggests the EMC effect is the result of the nuclear potential breaking SU(6) symmetry. The model separates the $F_{2}^{A}$ nuclear structure function into two parts: a free contribution, involving the addition of proton and neutron structure functions weighted by the number of protons and neutrons respectively, and a nuclear/medium modified contribution that involves a universal function for all nuceli. Further, the model displays a connection with the correlation between the size of the EMC effect and the SRC pair density, a 2 - extracted from kinematic plateaus at around x > 1 in inclusive quasi-elastic (QE) scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Aerosol Chemical Speciation Monitor (ACSM) Composition-Dependent Collection Efficiency (CDCE) Value-Added Product Report

Aerosol particles influence the Earth’s radiation balance directly by absorbing and scattering light and indirectly by influencing cloud formation, properties, and lifetimes. Measurements of aerosol particle optical properties, mass loading, size distributions, microphysical properties, cloud formation properties, and chemical composition are important for understanding the aerosol life cycle and for validating earth system models that predict these quantities. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Aerosol Observing System (AOS) is a highly instrumented platform that measures many of these aerosol properties in situ. The Aerodyne aerosol chemical speciation monitor (ACSM) is a baseline instrument deployed in the AOS. The ACSM provides a quantitative measurement of aerosol particle chemical composition for non-refractory (operationally defined as components that evaporate on the 600ºC vaporizer) aerosol components in real time. Standard output is the mass concentration of particulate organics, nitrate, sulfate, chloride, and ammonium. One well-known limitation to the accuracy of the ACSM data is in evaluating the fraction of the ambient aerosol particles that are detected by the instrument. This quantity is referred to as the collection efficiency (CE) and is often less than unity. This is attributed to particles rebounding after impaction onto the heated vaporizer rather than being trapped, volatilized rapidly, and detected. Other factors, such as divergence of the aerosol particle beam, may also impact CE, but the particle rebound effect is the dominant factor. Scientists will sometimes assume CE = 0.5 (i.e., one half of sampled particles are detected) for ambient particles collected during field missions. However, parameterizations have been developed that express CE as a function of the measured chemical composition, referred to as the composition-dependent collection efficiency (CDCE). The physical explanation for a CDCE, supported by laboratory studies, is that rebound from the vaporizer is a function of the particle phase, with liquid-like particles “sticking” to the vaporizer and solid-like or crystalline particles “bouncing” from the vaporizer. Thus, particles with compositions are liquids-like under the measurement conditions (e.g., certain organics, acidic particles, particles enriched in nitrate) have CE close to unity while crystalline or solid particles (e.g., deliquesced ammonium sulfate) have lower CE. This value-added product (VAP) implements the procedure described by Middlebrook et al. (2012) to correct the ACSM data for the composition-dependent collection efficiency. Applying this parameterization improves the accuracy of the ACSM data and brings them into better agreement with other co-located aerosol measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

IER 555: Godiva Benchmark Update CED-2 (Final Design Report)

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) evaluation of the Godiva IV critical assembly, HEU-MET-FAST-086: GODIVA-IV DELAYED-CRITICAL EXPERIMENTS (HMF-086), was completed by Russ Mosteller. Five critical experiment configurations performed at the Los Alamos National Laboratory (LANL) Technical Area (TA)-18 were evaluated as acceptable benchmark cases. The five cases consist of four delayed critical configurations which differ in control rod positions and one prompt critical configuration. All cases calculated a lower $k_{eff}$ than measured by experiment. This data is referred to as the TA-18 Godiva IV benchmark in this report. In 2005, Godiva IV was disassembled for relocation to the Nevada Test Site (NTS), now Nevada National Security Site (NNSS), at the National Criticality Experiments Research Center (NCERC). Following the disassembly and subsequent reassembly and startup of Godiva IV at NCERC, additional information about the Godiva IV components was obtained. An errata note was added to the HMF-086 evaluation in the ICSBEP handbook to provide this new information until a revision to the benchmark evaluation could be performed. In addition to those corrections, there are differences between the Godiva IV assembly at TA-18 and the Godiva IV assembly at NCERC. These differences include both assembly-specific differences (differences in the safety block gap, differences in the control rod positions, a new NCERC Top Hat and contamination shield) as well as environmental differences, such as the size and shape of the experimental building where the assembly is located. An additional model with similar cases, referred to as the NCERC Godiva IV benchmark in this report, will be added to the revised HMF-086 to capture these additional differences. This will provide the best benchmark model of Godiva for use by those performing experiments at NCERC. The IER 555 CED-2 report documents the information that will be updated in the HMF-086 revision, both the corrections to the TA-18 Godiva IV benchmark and the subsequent changes to create a NCERC Godiva IV benchmark. It describes the measurements that will be performed for cases similar to those performed at TA-18. It also describes measurements that will be included in the evaluation as additional data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Small Reactors in Microgrids: Technology Modeling and Selection (Net-Zero Microgrid Program Project Report)

This report demonstrates the capabilities of the net-zero microgrid (NZM) Xendee platform for modeling an SR module with electricity, heat extraction and thermal storage in microgrids configurations. The model effectively captures the most important technical and economic considerations for SR technology specific analysis: cost and operational characteristics of SR technology and financial costs and incentives. The model can analyze multiple scenarios to establish metrics for cost-competitive and zero-carbon microgrids connected to the grid or completely isolated. The model is fully integrated within the Xendee platform for modeling and analysis of clean energy microgrids with storage and generation from renewable energy sources. The model captures the capabilities, constraints, and nuances of SR by incorporating parameters related to plant economics, design efficiency and performance, plant operation and component and fuel lifespan. The cost and operational parameters modeled in the SR module are specific to the technology selected for integration in the microgrid. Cost parameters recognize advanced nuclear technology for modular production and installation based on economies of scale from factory manufacture and related commissioning, and cost reduction through technology maturation—first-of-a-kind (FOAK) and nth-of-a-Kind (NOAK). The cost parameters include installation, operations and maintenance (O&M), fuel refueling cycle, and reactor life. Installation cost reflects economies of scale due to unit sizing at scale and colocation. O&M economies of scale for both fixed- and variable-cost fuel life-cycle costs are incurred at every refueling interval, with separate front- and back-end fuel costs, as well as waste-handling and disposition costs. This report investigates key characteristics of different SR technologies suitable for microgrid applications, including design principles, sizing, coolant properties, temperature ratings, fuel structures, and life-cycle considerations. This also includes fuel technologies applicable to these SR systems, alongside strategies for nuclear-waste and spent-fuel management and approaches to address safety, security, and proliferation challenges. Four primary groups of SR technologies are examined: water-cooled, liquid-metal-cooled, high-temperature gas-cooled, and molten-salt-cooled systems. In this report, an initial guideline for technology selection is established, aligning the characteristics of the technologies with the requirements of microgrids. The selection of technology in a microgrid is influenced by various factors, including financial capacity, location and accessibility, demand type and characteristics, reliability and resilience requirements, area constraints, and the lifespan of the microgrid. The types of electrical and non-electrical applications within the microgrid also play a significant role in technology selection. The characteristics of SRs, such as their smaller size, modularity, transportability, long refueling interval, improved safety features, ability to operate in autonomous or semi-autonomous mode, and provision of high-grade heat, are particularly appealing for microgrids. Furthermore, a list of considerations for implementing SRs in microgrids is outlined. The SR model is created to be continuously improved with the acquisition of actual data on investment and operational costs, experience with supply chains, production at scale, and field deployments. In the near term, performance data on applications in microgrids will become available from lessons learned from laboratory tests, such as those planned for the Microreactor Applications Research Validation and Evaluation Project (MARVEL), led by Idaho National Laboratory (INL). The SR model incorporates scenario data and known SR design specifications, enabling technoeconomic analysis for SR deployment in microgrids. It specifically considers the distinctive attributes of SRs as generators in technoeconomic studies. SRs can be modeled and analyzed with generation from renewable-energy sources, energy storage, and flexible loads over a range of functionality and applications. This offers a comprehensive tool for feasibility studies, scenario development, and sensitivity analysis for “what-if” consideration of any range of assumptions about SRs in microgrids and other aggregations of distributed-energy resources, including virtual power plants.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Fan and Pump Efficiency in Modelica based on the Euler Number

Simulation programs often assume constant hydraulic efficiency for fan or pump models when performance curves are unavailable. This is inaccurate because the hydraulic efficiency varies with the operation condition. It therefore consistently underestimates the power draw at off-design conditions at which the hydraulic efficiency drops. Use of a modified Euler number allows computing the hydraulic efficiency and shaft power with limited data. Others showed the validity of the modified Euler number for fan efficiency calculations. We show that it is also applicable for pumps, and present its implementation in Modelica for a fan or pump model. Here, the only input required from the user is one data point at which the hydraulic efficiency is at its maximum. The reported method is applicable regardless of the type, size, or operational region of the fan or pump. Across a sample of eighteen sets of pump data and seven sets of fan data, the errors of the computed power from interpolated data were within 15% for the range of 20% - 70% of maximum flow rate and 40% - 90% of maximum pressure rise, excluding outliers.

component model↗
DOE OSTI2026

Modeling and Experimental Validation of a Direct-Contact Counter-Flow Fluidized Bed Heat Exchanger for Thermal Energy Storage (TES) Applications

Particle-based thermal energy storage (TES) systems are an emerging energy storage technology. The technological advances have reduced costs, making TES more competitive and reliable in the marketplace but an efficient and reliable operation is heavily dependent on coherent heat transfer between air to particles or vice versa. The particle-based TES technologies provide an intermediate system that can store energy for short (0-10 h), long (10-200 h) and seasonal (> 200 h) timescales. The TES systems store energy by converting electricity to thermal energy; electricity can be directly sourced intermittent generation technologies and/or the grid, helping manage peak loads and other mismatches in supply and demand. The overall efficiency of the TES system depends on the performance of system components (particle storage silos and particle transfer mechanism etc.). The particle heat exchanger is one of the key system components that affects the system efficiency. The pressurized fluidized bed heat exchanger (PFB HX) performance is challenging to predict due to the chaotic behavior of particle and fluid interaction. This research presents a computational study of a novel direct-contact, counter-flow and air-to-particles PFB HX, that contributes in advancing the particle-based long-duration TES technologies. For the current analysis an unsteady Eulerian-Eulerian CFD model was developed and validated against experiments performed at the National Laboratory of the Rockies for two particle sizes (600 ..mu..m and 825 ..mu..m ). Following validation, parametric simulations were conducted to evaluate the effects of interphase drag models (Syamlal-O'Brien and Gidaspow), particle size, bed height and the influence of a frictional-viscosity term on hydrodynamics and heat transfer between the air & particles. The key findings from the analysis are: (1) for the studied operating window Syamlal-O'Brien provides superior agreement with measured gas temperatures (errors generally < 10%) while Gidaspow shows large deviations for the coarse particle case; (2) model predictions are most sensitive in the lower 0.2 m above the air distributor where bubble initiation and local mixing dominate interphase heat transfer; (3) representation of the distributor (number of inlet ports) materially affects predicted local mixing and temperature stratification; and (4) the Eulerian-Eulerian framework reproduces bulk thermal trends but shows regime dependent limitations for coarse particles, motivating mesoscale informed closures for scale-up analysis for future studies. These results provide validated guidance for drag selection and distributor design in particle-based thermal energy storage applications. Collectively, the validated model and parametric results quantify key drivers of PHB-HX performance and provide practical guidance for design and optimization. The results provide confidence in the model predictability and provide a step forward to improve on heat exchange performance. The demonstrated performance and modeling approach support the deployment and further development of this novel PHB-HX concept for robust, particle-based long-duration thermal energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Physicochemical Gas–Solid Sorption Properties of Geologic Materials Using Inverse Gas Chromatography

The goal of this study was to determine the physicochemical properties of a variety of geologic materials using inverse gas chromatography (IGC) by varying probe gas selection, temperature, carrier gas flow rate, and humidity. This is accomplished by measuring the level of interaction between the materials of interest and known probe gases. Identifying a material’s physicochemical characteristics can help provide a better understanding of the transport of gaseous compounds in different geologic materials or between different geological layers under various conditions. Our research in this study focused on measuring the enthalpy (heat) of adsorption, Henry’s constant, and diffusion coefficients of a suite of geologic materials, including two soil types (sandy clay-loam and loam), quartz sand, salt, and bentonite clay, with various particle sizes. The reproducibility of IGC measurements for geologic materials, which are inherently heterogeneous, was also assessed in comparison to the reproducibility for more homogeneous synthetic materials. This involved determining the variability of physicochemical measurements obtained from different IGC approaches, instruments, and researchers. For the investigated IGC-determined parameters, the need for standardization became apparent, including the need for application-relevant reference materials. The inherent physical and chemical heterogeneities of soil and many geologic materials can make the prediction of sorption properties difficult. Characterizing the properties of individual organic and inorganic components can help elucidate the primary factors influencing sorption interactions in more complex mixtures. This research examined the capabilities and potential challenges of characterizing the gas sorption properties of geologic materials using IGC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Lepto-axiogenesis

We propose a baryogenenesis mechanism that uses a rotating condensate of a Peccei-Quinn (PQ) symmetry breaking field and the dimension-five operator that gives Majorana neutrino masses. The rotation induces charge asymmetries for the Higgs boson and for lepton chirality through sphaleron processes and Yukawa interactions. The dimension-five interaction transfers these asymmetries to the lepton asymmetry, which in turn is transferred into the baryon asymmetry through the electroweak sphaleron process. QCD axion dark matter can be simultaneously produced by dynamics of the same PQ field via kinetic misalignment or parametric resonance, favoring an axion decay constant ƒ a ≲ 10 10 GeV, or by conventional misalignment and contributions from strings and domain walls with ƒ a ~ 10 11 GeV. The size of the baryon asymmetry is tied to the mass of the PQ field. In simple supersymmetric theories, it is independent of UV parameters and predicts the supersymmtry breaking mass scale to be $ \mathcal{O} $(10 - 10 4 ) TeV, depending on the masses of the neutrinos and whether the condensate is thermalized during a radiation or matter dominated era. The high supersymmetry breaking mass scale may be free from cosmological and flavor/CP problems. We also construct a theory where TeV scale supersymmetry is possible. Parametric resonance may give warm axions, and the radial component of the PQ field may give signals in rare kaon decays from mixing with the Higgs and in dark radiation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Phase evolution in two-phase alloys during severe plastic deformation

Herein, phase evolution in FCC metals with strongly interacting alloy components during severe plastic deformation is investigated using molecular dynamics simulations. Specifically, we study the alloy microstructure in steady state, nucleation and growth of precipitates in supersaturated alloys, and the decomposition of precipitates in undersaturated alloys. The results are compared to a modified effective temperature model, providing a physical understanding for the atomic processes underlying the model and a perspective on its strengths and weaknesses. Key observations in this work are nucleation and growth of precipitates during SPD at a temperature of 100 K; Gibbs-Thomson-like behavior relating solubility to precipitate size under steady-state shearing; a direct relationship between the effective temperature and the shear modulus; and the importance of cluster agglomeration during precipitate growth. The study also reveals that the mechanisms of forced chemical mixing depends on precipitate size, adding complications for effective temperature models describing inhomogeneous systems. The simulations are shown to provide good semiquantitative agreement with experimental findings reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the existence of orthorhombic martensite in a near-α titanium base alloy used for additive manufacturing

Additive manufacturing is a state-of-the-art production technology to produce tailor-made and highly complex parts. Among various other alloys, Ti base alloys are frequently used in this manufacturing technique due to their well-balanced properties and their wide range of applications. Allotropic phases and the occurrence of athermal phase transformations are the main reasons why these alloys hold a great development potential and are the basis of extensive use. High cooling rates during manufacturing lead to martensitic phases and the formation of nanometer-sized microstructures resulting in extraordinary strength. Simultaneously, such high cooling rates cause a high amount of lattice defects and the occurrence of residual stresses, which finally may result in delamination effects and cracks. Usually, a common approach to reduce residual stresses during additive manufacturing is to decrease thermal gradients by increasing the heat input or preheating the building platform. Instead of applying the typical approaches to lower thermal gradients, this study deals with the origin of the ‘softer’ orthorhombic martensite by accelerating the solidification process. The implementation of the orthorhombic phase in bulk components was inspired by a new phase transformation herein reported for the first time in the powder material, which also validates the possible occurrence of two martensitic phases in the same alloy. Various sophisticated characterization techniques like high energy and high-temperature X-ray diffraction, high-resolution transmission electron microscopy as well as atom probe tomography were applied to characterize this softer orthorhombic martensitic phase in detail aiming to highlight the opportunities accompanied by this new approach for additive manufacturing of titanium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory

We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian, which we denote X2C-DSRG-MRPT2. We show that the X2C-DSRG-MRPT2 method can accurately capture spin–orbit coupling (SOC) effects in the electronic structure of strongly correlated systems containing elements across the periodic table. We further demonstrate that the X2C-DSRG-MRPT2 method, through its variational treatment of SOC effects, can yield spin–orbit splittings with mean absolute percentage errors consistently below 7% with respect to experimental values for systems containing up to sixth row elements. With its modest computational scaling (fourth power in system size for the perturbative step) and high accuracy, X2C-DSRG-MRPT2 provides a promising avenue for the routine treatment of relativistic effects in strongly correlated molecular systems.

Hamiltonians↗