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DOE OSTI2022

Relation of Observable Stellar Parameters to Mass-loss Rate of AGB Stars in the LMC

Using the data set of Riebel et al. for 6889 pulsating AGB stars in the LMC, we have derived formulae for mass-loss rate as a function of luminosity and pulsation period, or luminosity and mass, in three ways, for each of five subsets of data: fundamental-mode oxygen-rich stars, first-overtone-mode oxygen-rich stars, fundamental-mode carbon stars, first-overtone-mode carbon stars, and extreme carbon stars. Using the distribution of the stars in period versus luminosity and mass versus luminosity, we are able to derive a power-law fit to the dependence of mass-loss rate on those quantities. This results in formulae that reproduce observed mass-loss rates and are in general agreement with the expectation from mass-loss models that the mass-loss rate is highly sensitive to luminosity, mass, and pulsation period. In the process of carrying out this analysis we have found radius–mass–luminosity relations and examined pulsation–mass–radius relations using published evolutionary and pulsation models. These allow us to derive mass and radius from the observed quantities luminosity and pulsation period. We also derived new mass-loss rate versus color relations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries

To understand the origins of failure and limited cycle life in lithium-ion batteries (LIBs), it is imperative to quantitatively link capacity-fading mechanisms to electrochemical and chemical processes. This is extremely challenging in real systems where capacity is lost during each cycle to both active material loss and solid electrolyte interphase (SEI) evolution, two indistinguishable contributions in traditional electrochemical measurements. Here, we have used a model system in combination with (1) precision measurements of the overall Coulombic efficiency via electrochemical experiments and (2) x-ray reflectivity measurements of the active material losses. The model system consisted of a 515 Å thick amorphous silicon (a-Si) thin film on silicon carbide in half-cell geometry using a carbonate electrolyte with LiPF6 salt. This approach allowed us to quantify the capacity lost during each cycle due to SEI evolution. Combined with electrochemical analysis, we identify SEI growth as the major contribution to capacity fading. Specifically, the continued SEI growth results in increasing overpotentials due to increased SEI resistance, and this leads to lower extent of lithiation when the cutoff voltage is reached during lithiation. Our results suggest that SEI grows more with increased time spent at low voltages where electrolyte decomposition is favored. Finally, we extracted a proportionality constant for SEI growth following a parabolic growth law. Our methodology allows for the quantitative determination of lithium-ion loss mechanisms in LIBs by separately tracking lithium ions within the active materials and the SEI and offers a powerful method of quantitatively understanding LIB loss mechanisms.

25 ENERGY STORAGE↗

DOE OSTI2023

Laboratory Experiments Examining the Effect of Thermal and Mechanical Processes on Hydraulic Transmissivity Evolution

Using laboratory slide-hold-slide experiments, at temperatures from 22 to 200 degrees C, to examine effects of fracture reactivation and quasi-static loading on the evolution of fluid transport properties of simulated fractures in Westerly granite. At all temperatures, the in-plane hydraulic transmissivity consistently decays during hold periods resulting in an overall reduction in transmissivity. During the first three to fifteen hours of an experiment, transmissivity decreases rapidly due to the generation of wear products, development of a sliding surface, and compaction of the resulting gouge. Once the sliding surface has developed, the long-term transmissivity decay rate at 22 and 100 degrees C is significantly lower than the transmissivity decay rate during the initial 3-15 hours of the experiment. However, at 200 degrees C, the decay of hydraulic transmissivity remains high throughout the experiment. The long-term decay of hydraulic transmissivity can be fitted with a power law model with more rapid reduction of hydraulic transmissivity at higher temperature. Periods of sliding on the fracture surface result in transient increases in the transmissivity, due to shear dilation, as is expected for Coulomb materials. These transients are superimposed on the long-term decay. When sliding ceases and a new hold period commences, there is a rapid reduction in transmissivity and return to the long-term rate of transmissivity decay. The rate of decay of the transmissivity transients is inversely correlated with temperature, in contrast to the long-term decay and the expected behavior for processes like subcritical crack growth and indentation creep. The higher decay rates that are observed during the initial 3-15 hours of the tests and following sliding, are associated with times that the porosity of the gouge is expected to be high. The difference in decay rates suggests that when the gouge is driven far from equilibrium by active shearing, densification may be dominated by a different mechanism from long-term compaction.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Scaling Analysis of Two–Phase Flow in Fractal Permeability Fields

Fluid mixing in permeable media is essential in many practical applications. The mixing process is a consequence of velocity fluctuations owing to geological heterogeneities and mobility contrast of fluids. Heterogeneities in natural rocks are often spatially correlated, and their properties, such as permeability, may be described using fractal distributions. This work models the fractal characteristics of such permeability fields in which the covariance function is expressed as a power-law function. A generalized scaling relation is derived relating various fractal permeability fields using the magnitude of their fluctuations. Here, this relation reveals the self-similar behavior of two-phase flow in such permeable media. To that end, a recently developed, high-resolution numerical simulator is employed to validate the analytically derived scaling relations. Two flow problems are considered in which flow is governed by 1) a linear, and 2) a nonlinear transport equation. Due to the probabilistic representation of the fractal permeability fields, a sensitivity study is conducted for each flow scenario to determine the number of realizations required for statistical convergence. Scaling analysis is performed using ensemble averages of simulated saturation profiles and their mixing lengths. Results support the validity of the developed scaling relation across the range of investigated flow conditions at intermediate times. The dynamics of linear flow in the asymptotic regime is affected by the correlation structure of heterogeneity. In nonlinear flow, scaling behavior appears to be dominated by the degree of nonlinearity.

58 GEOSCIENCES↗

DOE OSTI2023

One-Parameter Analytical Derivation in Modified Budyko Framework for Unsteady-State Streamflow Elasticity in Humid Catchments

The changes in climate and catchment properties have altered the hydrological processes significantly at different spatiotemporal scales around the world. In particular for finer time scales, changes in water storage, which has been commonly neglected for long-term temporal scales, may play an important role on hydrological processes. Nevertheless, few studies addressed this question in modifying the Budyko framework, with most of them remaining a steady-state assumption on catchment characteristics. Here, in this work, we derive new analytical formulas of unsteady-state streamflow elasticity in a modified Budyko framework, incorporating both storage change and one specific parameter for catchment properties. We study 78 humid catchments in the USA with simulation data of daily hydrological processes from a probability-distribution-based hydrological model (the modified HyMOD). As indicated by results, the annual storage change ratio is linearly correlated with the annual aridity index, and this relationship can be used to estimate elasticity coefficients with our formulas. The estimated elasticity coefficients perform well in simulating the annual streamflow with the power-law model. For different catchments, variability of the unsteady-state elasticity is higher than that of the steady-state elasticity. Unsteady-state streamflow coefficients show significant linear correlation with catchment properties, such as the average slope, average elevation, and catchment area. This study provides a new analytical approach to investigate the interannual stability of catchments with varying climate and catchment properties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A convergence metric for counting statistics in time-resolved small angle neutron scattering

Here, this work introduces a model-independent, dimensionless metric for predicting optimal measurement duration in time-resolved small-angle neutron scattering using early-time data. Built on a Gaussian process regression framework, the method reconstructs scattering profiles with quantified uncertainty, even from sparse or noisy measurements. Demonstrated on the EQ-SANS instrument at the Spallation Neutron Source, the approach generalizes to general SANS instruments with a two-dimensional detector. A key result is the discovery of a dimensionless convergence metric revealing a universal power-law scaling in profile evolution across soft matter systems. When time is normalized by a system-specific characteristic time t*, the variation in inferred profiles collapses onto a single curve with an exponent between −2 and −1. This trend emerges within the first ten time steps, enabling early prediction of measurement sufficiency. The method supports real-time experimental optimization and is especially valuable for maximizing efficiency in low-flux environments such as compact accelerator-based neutron sources.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗

DOE OSTI2023

Molybdenum and Tungsten isotope compositions of UO 2 fuel pellets: Implications for isotopically enriched taggants

The addition of isotopically enriched taggants to material at the front end of the nuclear fuel cycle could be a powerful tool used to assist law enforcement authorities should material outside of regulatory control be found. Two potential candidates for this purpose are molybdenum (Mo) and tungsten (W) as both elements have five or more stable isotopes and are trace elements contained within nuclear fuel. So there is a concern that Mo and W could undergo isotope fractionation during processes like uranium enrichment and to date, it is unknown if nuclear fuels have natural Mo and W isotope compositions. If Mo and W isotopic variability is present in nuclear fuels, this would hinder the use of these elements as isotopic taggants because it would be difficult to discern the original taggant isotope composition with high confidence. Therefore, a set of 16 low enriched uranium (LEU) fuel pellets from US commercial producers was analyzed using multi collector-inductively coupled plasma mass spectrometry (MC-ICPMS) to determine Mo and W isotope compositions (i.e., 94 Mo/ 92 Mo, 95 Mo/ 92 Mo, 96 Mo/ 92 Mo, 97 Mo/ 92 Mo, 98 Mo/ 92 Mo, 183 W/ 182 W, 184 W/ 182 W, and 186 W/ 182 W). Relative to terrestrial standards, LEU fuel pellets have variable Mo and W isotope compositions, thereby complicating the use of these elements as isotopically enriched taggants. As such, this work demonstrates that the isotope composition of any potential taggant must be well characterized in the base nuclear fuel prior to any taggant addition. Furthermore, these results suggest that Mo and W are not ideal candidates for isotopically enriched taggants.

58 GEOSCIENCES↗

DOE OSTI2024

Gender Mainstreaming in Nuclear Security: Strategies for Incorporating Gender Equality by Design in the IAEA Milestones Approach

Gender mainstreaming has emerged as a critical mechanism towards achieving gender equality in the development and implementation of laws, policies, and programs, including those related to national security. Gender mainstreaming is generally defined as the process of assessing the implications for women and men of any planned action, including legislation, policies, and programs, in all areas and at all levels, with the ultimate goal to achieve gender equality. Gender mainstreaming, which in essence can be thought of as “gender equality by design,” is an important element for building a robust nuclear security infrastructure. To date, however, gender mainstreaming has not been fully operationalized in the nuclear sector. For instance, the IAEA Milestones Approach, which provides important guidance to states seeking to develop nuclear power programs, has not yet incorporated or addressed gender considerations in its various phases or nuclear infrastructure issues, including those related to nuclear security. Therefore, this paper will argue that specifically for nuclear newcomer states, gender mainstreaming could serve as a powerful tool to integrate gender considerations into the design of laws, policies, programs, and entities necessary to successfully implement a nuclear power program. The objective of this study is twofold: first, to explore the concept of gender mainstreaming and its relevance to nuclear security, and second, to identify how gender can be incorporated into the IAEA Milestones Approach. The paper will emphasize the importance of developing guidance for the IAEA and nuclear newcomer states on how gender considerations could be incorporated throughout the development of a nuclear security program.

Siserman-Gray, Ioana-Cristina↗

DOE OSTI2025

Designing open quantum systems with known steady states: Davies generators and beyond

We provide a systematic framework for constructing generic models of nonequilibrium quantum dynamics with a target stationary (mixed) state. Our framework identifies (almost) all combinations of Hamiltonian and dissipative dynamics that relax to a steady state of interest, generalizing the Davies’ generator for dissipative relaxation at finite temperature to nonequilibrium dynamics targeting arbitrary stationary states. We focus on Gibbs states of stabilizer Hamiltonians, identifying local Lindbladians compatible therewith by constraining the rates of dissipative and unitary processes. Moreover, given terms in the Lindbladian not compatible with the target state, our formalism identifies the operations – including syndrome measurements and local feedback – one must apply to correct these errors. Our methods also reveal new models of quantum dynamics: for example, we provide a “measurement-induced phase transition” in which measurable two-point functions exhibit critical (power-law) scaling with distance at a critical ratio of the transverse field and rate of measurement and feedback. Time-reversal symmetry – defined naturally within our formalism – can be broken both in effectively classical and intrinsically quantum ways. Our framework provides a systematic starting point for exploring the landscape of dynamical universality classes in open quantum systems, as well as identifying new protocols for quantum error correction.

Guo, Jinkang [Department of Physics and Center for↗

DOE OSTI2024

Assessing Composite Structure in Metal–Organic Framework-Polymer Mixed-Matrix Membranes

Metal-organic frameworks (MOFs) are renowned for their tunable structure, porosity, and internal chemistry, with demonstrated applications in molecular separations, storage, and conversion. While they are widely usable, the powdery characteristics of MOF materials can be limiting for large-scale processing and implementation in devices. Incorporating MOF particles into polymer supports affords engineering solutions to overcome these issues, yet the nature of the resulting composites is difficult to assess. Here, in this work, we present spectroscopic and calorimetric methods that we believe help establish a holistic physicochemical picture of the composite structure using a series of Zr MOFs with different pore sizes as a testbed. Power law decays are observed in X-ray scattering profiles in low q-space ranging between 2.4 and 3.3, which we interpret as changes in scattering due to polymer infiltrating MOF particles. This interpretation is supported by solid-state nuclear magnetic resonance spectroscopy and differential scanning calorimetry measurements that identify populations of the MOF-associated polymer. Additionally, positron annihilation lifetime spectroscopy measurements collected on a series of composites with different MOF-polymer ratios show multiple decay constants, each correlated to a different free volume elements. In combination with the spectroscopic, calorimetric, and scattering results, we utilize the trends in decay constants as a function of polymer mass fraction to hypothesize a polymer infiltration mechanism whereby large pores are preferentially filled, followed by small pores and, later still, interstitial spaces between particles. Even with vigorous investigation of polymer, MOF, and interface characteristics, the complex and heterogeneous nature of the composites makes absolute structural assertions difficult. We envision that the approaches demonstrated here will be a useful foundation to assess and ultimately guide the design of future MOF-polymer composites.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Scaling of ionic conductance in a fluctuating single-layer nanoporous membrane

Abstract Single-layer membranes have emerged as promising candidates for applications requiring high transport rates due to their low resistance to molecular transport. Owing to their atomically thin structure, these membranes experience significant microscopic fluctuations, emphasizing the need to explore their impact on ion transport processes. In this study, we investigate the effects of membrane fluctuations on the elementary scaling behavior of ion conductance $$G$$ G as a function of ion concentration $$c_{0}$$ c 0 , represented as $$G = \beta c_{0}^{\alpha }$$ G = β c 0 α , using molecular dynamics simulations. Our findings reveal that membrane fluctuations not only alter the conductance coefficient $$\beta$$ β but also the power-law exponent $$\alpha$$ α . We identify two distinct frequency regimes of membrane fluctuations, GHz-scale and THz-scale fluctuations, and examine their roles in conductance scaling. Furthermore, we demonstrate that the alteration of conductance scaling arises from the non-linearity between ion conductance and membrane shape. This work provides a fundamental understanding of ion transport in fluctuating membranes.

42 ENGINEERING↗

DOE OSTI2020

Recent progress on particle acceleration and reconnection physics during magnetic reconnection in the magnetically-dominated relativistic regime

Magnetic reconnection in strongly magnetized astrophysical plasma environments is believed to be the primary process for fast energy release and particle energization. Currently, there is strong interest in relativistic magnetic reconnection in that it may provide a new explanation for high-energy particle acceleration and radiation in strongly magnetized astrophysical systems. We review recent advances in particle acceleration and reconnection physics in the magnetically dominated regime. Much discussion is focused on the physics of particle acceleration and power-law formation as well as the reconnection rate problem. In addition, we provide an outlook for studying reconnection acceleration mechanisms and kinetic physics in the next step.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Arrhenian to non-Arrhenian crossover in glass melt viscosity

The activation energy for glass melt viscosity is a function of temperature, i.e., non-Arrhenian, within a middle range of viscosity values (typically, between 10 2 and 10 10 Pa s) and constant, i.e., Arrhenian, outside this range. At the low-viscosity end, the Arrhenian to non-Arrhenian transition (termed the crossover) falls within the glass processing range: glass melting and fining occur within the Arrhenian range while glass forming occurs within the non-Arrhenian range. By the Adam-Gibbs equation, the configuration entropy is nearly constant at high temperatures (low viscosities), where the glass melt turns into a simple liquid, and decreases with decreasing temperature (increasing viscosity) as the glass is increasingly polymerized. In the present study, the power-law function and hyperbolic tangent function are used to express the configuration entropy as a function of temperature. The viscosity crossover is defined as the point at which onset of structural grouping is causing the configuration entropy to deviate from its high-temperature value. In conclusion, it appears that the limited range of the configuration entropy of the fully depolymerized melt imposes a restriction on the crossover viscosity; for well-defined glass families, such as float glasses or nuclear waste glasses, the crossover point can be defined using a fixed, i.e., composition-independent, viscosity value.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Self-Similarity, Fractality and Entropy Principle in Collisions of Hadrons and Nuclei at Tevatron, RHIC and LHC

$z$-Scaling of inclusive spectra as a manifestation of self-similarity and fractality of hadron interactions is illustrated.The scaling for negative particle production in $Au+Au$ collisionsfrom BES-I program at RHIC is demonstrated. The scaling variable $z$ depends on the momentum fractions of the colliding objects carried by the interacting constituents, and momentum fractions of the produced objects in the scattered and recoil directions, which carries the inclusive particle and its counterpart, respectively. Structures of the colliding objects and fragmentation processes in final stateare expressed by fractal dimensions. Medium produced in the collisions is described by a specific heat. The scaling function $\psi(z)$ reveals energy, angular, multiplicity, and flavor independence.It has a power behavior at high $z$ (high $p_T$). Based on entropy principle and $z$-scaling, energy loss as a function of the collision energy, centrality and transverse momentum of inclusive particle is estimated.New conservation law including fractal dimensions is found. Quantization of fractal dimensions is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

A phase-field fracture formulation for generalized standard materials: The interplay between thermomechanics and damage

Accurately modeling fracture of ductile materials poses open challenges in the field of computational mechanics due to the multiphysics nature of their failure processes. Integrating the interplay between thermodynamics and damage into ductile fracture models is vital for predicting critical failure modes. Here, in this paper, we develop a versatile phase-field (PF) framework for modeling ductile fracture, taking into account finite-strain elasto-plasticity. The framework stems from a variational formulation of constitutive relations for generalized standard materials (GSMs), whose response is described by a Helmholtz free energy and a dissipation pseudo-potential. Its variational structure is based on a minimum principle for a functional that expresses the sum of power densities for reversible and irreversible processes. By minimizing this functional with a constraint on a von Mises yield function, we derive the evolution equation for the equivalent plastic strain and an associative flow rule. This constrained optimization problem is analytically solved for a wide class of thermo-viscoplasticity models. The key innovations of the current work include (i) a cubic plastic degradation function that accounts for a non-vanishing damage-dependent yield stress, (ii) closed-form expressions of the Helmholtz free energy and dissipation pseudo-potential for three thermo-viscoplasticity models, (iii) an extended Johnson–Cook plasticity model with a nonlinear hardening law, and (iv) a plastic work heat source that depends on the plastic degradation function and a variable Taylor–Quinney (TQ) coefficient. The capabilities of the proposed framework are tested with the aid of four ductile fracture problems, including the Sandia Fracture Challenge. In each of these problems, we examine the evolution of relevant field variables such as the PF order parameter, the equivalent plastic strain, the temperature, and the internal power dissipation density, in addition to the overall structural response quantified by the force–displacement curve. These numerical studies demonstrate that the proposed framework effectively represents ductile fracture, yielding computational results that exhibit good agreement with experimental data.

36 MATERIALS SCIENCE↗

DOE OSTI2022

New Perspective on Electron Transfer through Molecules

Motivated by experiments which display unusual length and temperature effects for electron transfer in the nanometer length regime, we propose a new approach for describing long range electron transfer (ET) processes through molecules. We posit that the electron reorganization in the molecules (e.g., the electronic polarization of a macromolecule or organic film by an applied electric potential, or the injected charge generating a dipole moment) should be included in the description. We numerically solve a one-dimensional model for the electron transport, which includes electron-electron interactions explicitly; and we show that it generates a power law distance dependence for electron similar to that observed in experiments. The model does not include vibrations explicitly and should be consistent with the weak temperature dependences observed experimentally. This approach emphasizes the need to treat the electronic changes in the molecule(s) more explicitly to understand the behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2021

VLBI Data Processing on Coronal Radio-sounding Experiments of Mars Express

The ESA’s Mars Express solar corona experiments were performed at two solar conjunctions in the years 2015 and 2017 by a number of radio telescopes in the European VLBI Network. This paper presents the methods to measure the frequency and phase fluctuations of the spacecraft radio signal, and the applications to study the characteristics of the plasma turbulence effects on the signal at a single station and at multiple stations via cross correlation. The power spectra of the frequency fluctuations observed between 4.9 and 76.3 R {sub s} have a power-law shape close to a Kolmogorov spectrum over the frequency interval ν {sub lo} < ν < ν {sub up}, where the nominal value of ν {sub lo} is set to 3 mHz and ν {sub up} is in the range of 0.03–0.15 Hz. The rms of the frequency fluctuations is presented as a function of the heliocentric distance. Furthermore, we analyze the variations of the electron column density fluctuations at solar offsets 4.9 R {sub s} and 9.9 R {sub s} and the cross-correlation products between the VLBI stations. The power density of the differential fluctuations between different stations decreases at ν < 0.01 Hz. Finally, the fast flow speeds of solar wind >700 km s{sup -1} are derived from the cross correlation of frequency fluctuations at ν < 0.01 Hz. The fast flow speeds of solar wind correspond to the high heliolatitude of the coronal region that the radio rays passed. The VLBI observations and analysis methods can be used to study the electron column density fluctuations and the turbulence at multiple spatial points in the inner solar wind by providing multiple lines of sight between the Earth and the spacecraft.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Sequential Precipitation Input Tagging (SPIT) to Estimate Water Transit Times and Hydrologic Tracer Dynamics Within Water‐Tagging Enabled Hydrologic Models

Determining the age distribution of water exiting a catchment is important for understanding groundwater storage and mixing. New water-tagging capabilities within models track precipitation events as they move through simulated storages, yet forward modeling of individual events may not systematically capture the full transit time distribution (TTD). Here, we present a “sequential precipitation input tagging” (SPIT) framework to tag all input precipitation at regular intervals during extended model simulations. Monthly tags over 7 years were applied at six National Ecological Observatory Network sites to calculate TTDs and derive mean virtual tracer age, $\overline{T_{V}}$, fractions of young water, F yw , and hydrologic tracer concentrations (water isotopes δ 18 O and δ 2 H) within a tagging enabled version of the Weather Research and Forecast hydrologic model (WRF-Hydro). Throughout seven simulation years, the fraction of simulated discharge derived from tagged events, F tag , increased each year, with the final year's F tag ranging from 66% to 100% and highlights the need to apply SPIT over many years to understand TTDs. When the F tag was >75%, simulated $\overline{T_{V}}$ ranged 179–923 days and F yw 0.6%–23.9%, with daily values exhibiting a power-law relationship with precipitation, discharge, and groundwater. Through implementation of SPIT, we find this hydrologic model configuration performs poorly in estimation of $\overline{T_{V}}$ and F yw (root mean squared error of 469 days and 14.4% respectively), suggesting it misrepresents subsurface mixing. Thus, the SPIT framework provides a reproducible approach to calculate watershed transit times within tagging enabled models and thereby assess and improve representation of hydrologic processes.

fraction of young water↗