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DOE OSTI2021

SN 2020bqj: A Type Ibn supernova with a long-lasting peak plateau

We report type Ibn supernovae (SNe Ibn) are a rare class of stripped envelope supernovae interacting with a helium-rich circumstellar medium (CSM). The majority of the SNe Ibn reported in the literature display a surprising homogeneity in their fast-evolving lightcurves and are typically found in actively starforming spiral galaxies. We present the discovery and the study of SN 2020bqj (ZTF20aalrqbu), a SN Ibn with a long-duration peak plateau lasting 40 days and hosted by a faint low-mass galaxy. We aim to explain its peculiar properties using an extensive photometric and spectroscopic data set. We compare the photometric and spectral evolution of SN 2020bqj with regular SNe Ibn from the literature, as well as with other outliers in the SN Ibn subclass. We fit the bolometric and multi-band lightcurves with powering mechanism models such as radioactive decay and CSM interaction. We also model the host galaxy of SN 2020bqj. The risetime, peak magnitude and spectral features of SN 2020bqj are consistent with those of most SNe Ibn, but the SN is a clear outlier in the subclass based on its bright, long-lasting peak plateau and the low mass of its faint host galaxy. We show through modeling that the lightcurve of SN 2020bqj can be powered predominantly by shock heating from the interaction of the SN ejecta and a dense CSM, combined with radioactive decay. The peculiar Type Ibn SN 2011hw is a close analog to SN 2020bqj in terms of lightcurve and spectral evolution, suggesting a similar progenitor and CSM scenario. In this scenario a very massive progenitor star in the transitional phase between a luminous blue variable and a compact Wolf-Rayet star undergoes core-collapse, embedded in a dense helium-rich CSM with an elevated opacity compared to normal SNe Ibn, due to the presence of residual hydrogen. This scenario is consistent with the observed properties of SN 2020bqj and the modeling results. SN 2020bqj is a compelling example of a transitional SN Ibn/IIn based on not only its spectral features, but also its lightcurve, host galaxy properties and the inferred progenitor properties. The strong similarity with SN 2011hw suggests this subclass may be the result of a progenitor in a stellar evolution phase that is distinct from those of progenitors of regular SNe Ibn.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Development of multi-scale computational frameworks to solve fusion materials science challenges

Over the past two decades, the US-DOE has funded multiple projects that rely on high-performance computing and exascale computing platforms to accelerate scientific discoveries and address grand scientific challenges, such as harnessing fusion energy. In this article, we review in detail one of these efforts aimed at enhancing our capability to model plasma-facing materials subject to plasma and high-energy ion/neutron irradiation. The plasma surface interactions project has built a multi-scale modeling framework where many of the plasma- and high-energy ion/neutron irradiation-induced effects occurring in tungsten are explored. Here, this knowledge is used to develop atomistically-informed, high-fidelity continuum and meso-scale models that can be validated against experiments. We review the developments within this project, with attention to experimental validation efforts, and specifically highlight activities associated with: helium bubble bursting and equation of state, and hydrogen-helium interactions in tungsten; atomistically-informed model development for beryllium-tungsten material mixing; coupling of scrape-of-layer plasma, sheath and material models; and coupling of stochastic cluster-dynamics and crystal plasticity models to address radiation effects in tungsten under stress. Finally, we present how the project is preparing for future computational architectures, for instance through efforts to adapt atomistic methods to exascale computing.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Assessment of Demographic, Genetic, and Imaging Variables Associated With Brain Resilience and Cognitive Resilience to Pathological Tau in Patients With Alzheimer Disease

Importance: Better understanding is needed of the degree to which individuals tolerate Alzheimer disease (AD)-like pathological tau with respect to brain structure (brain resilience) and cognition (cognitive resilience). Objective: To examine the demographic (age, sex, and educational level), genetic (APOE-ε4 status), and neuroimaging (white matter hyperintensities and cortical thickness) factors associated with interindividual differences in brain and cognitive resilience to tau positron emission tomography (PET) load and to changes in global cognition over time. Design, setting, an participants: In this cross-sectional, longitudinal study, tau PET was performed from June 1, 2014, to November 30, 2017, and global cognition monitored for a mean [SD] interval of 2.0 [1.8] years at 3 dementia centers in South Korea, Sweden, and the United States. The study included amyloid-β-positive participants with mild cognitive impairment or AD dementia. Data analysis was performed from October 26, 2018, to December 11, 2019. Exposures: Standard dementia screening, cognitive testing, brain magnetic resonance imaging, amyloid-β PET and cerebrospinal fluid analysis, and flortaucipir (tau) labeled with fluor-18 (18F) PET. Main outcomes and measures: Separate linear regression models were performed between whole cortex [18F]flortaucipir uptake and cortical thickness, and standardized residuals were used to obtain a measure of brain resilience. The same procedure was performed for whole cortex [18F]flortaucipir uptake vs Mini-Mental State Examination (MMSE) as a measure of cognitive resilience. Bivariate and multivariable linear regression models were conducted with age, sex, educational level, APOE-ε4 status, white matter hyperintensity volumes, and cortical thickness as independent variables and brain and cognitive resilience measures as dependent variables. Linear mixed models were performed to examine whether changes in MMSE scores over time differed as a function of a combined brain and cognitive resilience variable. Results: A total of 260 participants (145 [55.8%] female; mean [SD] age, 69.2 [9.5] years; mean [SD] MMSE score, 21.9 [5.5]) were included in the study. In multivariable models, women (standardized β = -0.15, P = .02) and young patients (standardized β = -0.20, P = .006) had greater brain resilience to pathological tau. Higher educational level (standardized β = 0.23, P < .001) and global cortical thickness (standardized β = 0.23, P < .001) were associated with greater cognitive resilience to pathological tau. Linear mixed models indicated a significant interaction of brain resilience × cognitive resilience × time on MMSE (β [SE] = -0.235 [0.111], P = .03), with steepest slopes for individuals with both low brain and cognitive resilience. Conclusions and relevance: Results of this study suggest that women and young patients with AD have relative preservation of brain structure when exposed to neocortical pathological tau. Interindividual differences in resilience to pathological tau may be important to disease progression because participants with both low brain and cognitive resilience had the most rapid cognitive decline over time.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Unusual Temperature Dependence of Water Sorption in Semicrystalline Hydrogels

Abstract Water vapor sorption is a ubiquitous phenomenon in nature and plays an important role in various applications, including humidity regulation, energy storage, thermal management, and water harvesting. In particular, capturing moisture at elevated temperatures is highly desirable to prevent dehydration and to enlarge the tunability of water uptake. However, owing to the thermodynamic limit of conventional materials, sorbents inevitably tend to capture less water vapor at higher temperatures, impeding their broad applications. Here, an inverse temperature dependence of water sorption in poly(ethylene glycol) (PEG) hydrogels, where their water uptake can be doubled with increasing temperature from 25 to 50 °C, is reported. With mechanistic modeling of water–polymer interactions, this unusual water sorption is attributed to the first‐order phase transformation of PEG structures, and the key parameters for a more generalized strategy in materials development are identified. This work elucidates a new regime of water sorption with an unusual temperature dependence, enabling a promising engineering space for harnessing moisture and heat.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Alumina – Stabilized SEI and CEI in Potassium Metal Batteries

Aluminum oxide (Al 2 O 3 ) nanopowder is spin-coated onto both sides of commercial polypropene separator to create artificial solid-electrolyte interphase (SEI) and artificial cathode electrolyte interface (CEI) in potassium metal batteries (KMBs). Here, this significantly enhances the stability, including of KMBs with Prussian Blue (PB) cathodes. For example, symmetric cells are stable after 1,000 cycles at 0.5 mA/cm 2 –0.5 mAh/cm 2 and 3.0 mA/cm 2 –0.5 mAh/cm 2 . Alumina modified separators promote electrolyte wetting and increase ionic conductivity (0.59 vs. 0.2 mS/cm) and transference number (0.81 vs. 0.23). Cryo-stage focused ion beam (cryo-FIB) analysis of cycled modified anode demonstrates dense and planar electrodeposits, versus unmodified baseline consisting of metal filaments (dendrites) interspersed with pores and SEI. Alumina-modified CEI also suppresses elemental Fe crossover and reduces cathode cracking. Mesoscale modeling of metal – SEI interactions captures crucial role of intrinsic heterogeneities, illustrating how artificial SEI affects reaction current distribution, conductivity and morphological stability.

25 ENERGY STORAGE↗

DOE OSTI2023

Transforming layered 2D mats into multiphasic 3D nanofiber scaffolds with tailored gradient features for tissue regeneration

Abstract Multiphasic scaffolds with tailored gradient features hold significant promise for tissue regeneration applications. Herein, this work reports the transformation of two‐dimensional (2D) layered fiber mats into three‐dimensional (3D) multiphasic scaffolds using a ‘solids‐of‐revolution’ inspired gas‐foaming expansion technology. These scaffolds feature precise control over fiber alignment, pore size, and regional structure. Manipulating nanofiber mat layers and Pluronic F127 concentrations allows further customization of pore size and fiber alignment within different scaffold regions. The cellular response to multiphasic scaffolds demonstrates that the number of cells migrated and proliferated onto the scaffolds is mainly dependent on the pore size rather than fiber alignment. In vivo subcutaneous implantation of multiphasic scaffolds to rats reveals substantial cell infiltration, neo tissue formation, collagen deposition, and new vessel formation within scaffolds, greatly surpassing the capabilities of traditional nanofiber mats. Histological examination indicates the importance of optimizing pore size and fiber alignment for the promotion of cell infiltration and tissue regeneration. Overall, these scaffolds have potential applications in tissue modeling, studying tissue‐tissue interactions, interface tissue engineering, and high‐throughput screening for optimized tissue regeneration.

Shahriar, S. M. Shatil↗

DOE OSTI2023

Convergence analysis of single rate and multirate fixed stress split iterative coupling schemes in heterogeneous poroelastic media

Recently, the accurate modeling of flow–structure interactions has gained more attention and importance for both petroleum and environmental engineering applications. Of particular interest is the coupling between subsurface flow and reservoir geomechanics. Different single rate and multirate iterative and explicit coupling schemes have been proposed and analyzed in the past. In addition, Banach fixed point contraction results were obtained for iterative coupling schemes, and conditionally stable results were obtained for explicit coupling schemes. In this work, we will consider the mathematical analysis of the single rate and multirate fixed stress split iterative coupling schemes for spatially heterogeneous poroelastic media. We will re–establish the contractivity for both schemes in the localized case, and we will show that heterogeneities come at the expense of imposing more restricted conditions on the number of fine flow time steps that can be taken within one coarse mechanics time step in the multirate case. Our mathematical analysis is supplemented by numerical simulations validating our derived upper bounds. Finally, to the best of our knowledge, this is the first rigorous mathematical analysis of the multirate fixed–stress split iterative coupling scheme in heterogeneous poroelastic media.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Coherent elastic neutrino-nucleus scattering at the European Spallation Source

The European Spallation Source (ESS), presently well on its way to completion, will soon provide the most intense neutron beams for multi-disciplinary science. Fortuitously, it will also generate the largest pulsed neutrino flux suitable for the detection of Coherent Elastic Neutrino-Nucleus Scattering (CEνNS), a process recently measured for the first time at ORNL’s Spallation Neutron Source. We describe innovative detector technologies maximally able to profit from the order-of-magnitude increase in neutrino flux provided by the ESS, along with their sensitivity to a rich particle physics phenomenology accessible through high-statistics, precision CEνNS measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Dark freeze-out cogenesis

We propose a new mechanism where a multi-component dark sector generates the observed dark matter abundance and baryon asymmetry and thus addresses the coincidence between the two. The thermal freeze-out of dark matter annihilating into meta-stable dark partners sets the dark matter relic abundance while providing the out-of-equilibrium condition for baryogenesis. The meta-stable state triggers baryon asymmetry production by its decay well after the freeze-out and potentially induces a period of early matter domination before its decay. The dark matter and baryon abundances are related through number conservation within the dark sector (cogenesis). The “coincidence” is a natural outcome with GeV- to TeV-scale symmetric dark matter and the dark sector’s interactions with the Standard Model quarks. We present a UV-complete model and explore its phenomenological predictions, including dark matter direct detection signals, LHC signatures of new massive particles with color charges and long-lived particles with displaced vertices, dark matter-induced nucleon conversions, (exotic) dark matter indirect detection signals, and effects on the cosmological matter power spectrum. As a side result, we provide a novel analytical treatment for dark sector freeze-out, which may prove useful in the study of related scenarios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Nucleus capture by macroscopic dark matter

For a class of macroscopic dark matter with a large interaction strength with Standard Model particles, a nucleus could be captured by the dense, heavy dark matter as it traverses ordinary material. The radiated photon carries most of the binding energy and is a characteristic signature for dark matter detection. We develop analytic formulas and present numerical results for this radiative capture process in the low energy, non-dipole limit. Large-volume neutrino detectors like NOνA, JUNO, DUNE and Super(Hyper)-K may detect multi-hit or single-hit radiative capture events and can search for dark matter up to one gram in mass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Search for electroweak production of supersymmetric particles in final states with two τ -leptons in $\sqrt{s}$ = 13 TeV pp collisions with the ATLAS detector

Three searches for the direct production of τ-sleptons or charginos and neutralinos in final states with at least two hadronically decaying τ-leptons are presented. For chargino and neutralino production, decays via intermediate τ-sleptons or W and h bosons are considered. The analysis uses a dataset of pp collisions corresponding to an integrated luminosity of 139 fb -1 , recorded with the ATLAS detector at the Large Hadron Collider at a centre-of-mass energy of 13 TeV. No significant deviation from the expected Standard Model background is observed and supersymmetric particle mass limits at 95% confidence level are obtained in simplified models. For direct production of $\sim\atop{\chi}$ $^+_1$ $\sim\atop{\chi}$ $^-_1$, chargino masses are excluded up to 970 GeV, while $\sim\atop{\chi}$ $^±_1$ and $\sim\atop{\chi}$ $^0_2$ masses up to 1160 GeV (330 GeV) are excluded for $\sim\atop{\chi}$ $^±_1$ $\sim\atop{\chi}$ $^0_2$ / $\sim\atop{\chi}$ $^+_1$ $\sim\atop{\chi}$ $^-_1$ production with subsequent decays via τ-sleptons (W and h bosons). Masses of τ-sleptons up to 500 GeV are excluded for mass degenerate $\sim\atop{\tau}$ L,R scenarios and up to 425 GeV for $\sim\atop{\tau}$ L-only scenarios. Sensitivity to $\sim\atop{\tau}$ R -only scenarios from the ATLAS experiment is presented here for the first time, with $\sim\atop{\tau}$ R masses excluded up to 350 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Optimizing energetic light dark matter searches in dark matter and neutrino experiments

Neutrino and dark matter experiments with large-volume ($ \underset{\sim }{>} $,2 1 ton) detectors can provide excellent sensitivity to signals induced by energetic light dark matter coming from the present universe. Taking boosted dark matter as a concrete example of energetic light dark matter, we scrutinize two representative search channels, electron scattering and proton scattering including deep inelastic scattering processes, in the context of elastic and inelastic boosted dark matter, in a completely detector-independent manner. In this work, a dark gauge boson is adopted as the particle to mediate the interactions between the Standard Model particles and boosted dark matter. We find that the signal sensitivity of the two channels highly depends on the (mass-)parameter region to probe, so search strategies and channels should be designed sensibly especially at the earlier stage of experiments. In particular, the contribution from the boosted-dark-matter-initiated deep inelastic scattering can be subleading (important) compared to the quasi-elastic proton scattering, if the mass of the mediator is below (above) $ \mathcal{O} $(GeV). We demonstrate how to practically perform searches and relevant analyses, employing example detectors such as DarkSide-20k, DUNE, Hyper-Kamiokande, and DeepCore, with their respective detector specifications taken into consideration. For other potential detectors we provide a summary table, collecting relevant information, from which similar studies can be fulfilled readily.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Global analysis of $μ → e$ interactions in the SMEFT

We study current experimental bounds on charged lepton flavor violating (CLFV) μ – e interactions in the model-independent framework of the Standard Model Effective Field Theory (SMEFT). Assuming a generic flavor structure in the quark sector, we consider the contributions of CLFV operators to low-energy observables, including μ → eγ and μ → e conversion for quark-flavor conserving operators and CLFV meson decays for quark-flavor violating operators. At high energy, we consider limits on CLFV decays of the Higgs and Z bosons and of the top quark, and obtain bounds on operators with light quarks by recasting searches for production of eμ pairs in pp collisions at the Large Hadron Collider (LHC). We connect observables at low- and high-energy by taking into account renormalization group running and matching between CLFV operators. We also discuss the sensitivity of the future Electron-Ion Collider, where the prospective bounds are derived by imposing simple cuts on final state particles. We find that, in a single operator scenario, bounds on purely leptonic operators are dominated by μ → eγ and μ → e conversion. Semileptonic operators with down-type quarks are also dominantly constrained by low-energy observables, while LHC searches lead the bounds on up-type quark-flavor violating operators. Taking simplified multiple-coupling scenarios, we show that it is easy to evade the strongest low-energy bounds from spin-independent μ → e conversion, and that collider searches are competitive and complementary to constraints from spin-dependent μ → e conversion and other low-energy probes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Quasi-sterile neutrinos from dark sectors. Part I. BSM matter effects in neutrino oscillations and the short-baseline anomalies.

Quasi-sterile neutrinos are a natural consequence of dark sectors interacting with the Standard Model (SM) sector via neutrino- and vector-portals. Essentially, quasi-sterile neutrinos are light dark sector fermions with two generic properties: (i) they mix with the active neutrinos of the SM, and (ii) they are charged under a vector mediator that couples feebly to SM matter. Various interesting phenomenological consequences result from this class of particles. In this article, we investigate one such consequence: new, beyond the SM matter effects that can alter in-medium neutrino oscillations. In particular, for special windows of energy and matter densities, active neutrinos can resonantly oscillate into sterile neutrinos. We take advantage of this feature to build a quasi-sterile neutrino model that can explain the MiniBooNE and LSND anomalies, while remaining compatible with observations from long-baseline reactor- and accelerator-based neutrino experiments. This model is also likely compatible with the recent results reported by the MicroBooNE collaboration (albeit we cannot precisely quantify this claim due to a lack of information in MicroBooNE’s public data releases to date). Implications for solar neutrinos and $ν_e$ disappearance searches are also briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Imaging the wakes of jets with energy-energy-energy correlators

As the partons in a high energy jet propagate through the droplet of quark-gluon plasma (QGP) produced in a heavy-ion collision they lose energy to, kick, and are kicked by the medium. The resulting modifications to the parton shower encode information about the microscopic nature of QGP. A direct consequence, however, is that the momentum and energy lost by the parton shower are gained by the medium and, since QGP is a strongly coupled liquid, this means that the jet excites a wake in the droplet of QGP. After freezeout, this wake becomes soft hadrons with net momentum in the jet direction meaning that what an experimentalist later reconstructs as a jet includes hadrons originating from both the modified parton shower and its wake. This has made it challenging to find experimental observables that provide an unambiguous view of the dynamical response of a droplet of QGP to a jet shooting through it. Recent years have seen significant substantial advances in the theoretical and experimental understanding of the substructure of jets, in particular, using correlation functions, $\langle$ ($\vec{n}$ 1 )•••$\mathcal{E}$($\vec{n}$ k ) $\rangle$, of the energy flux operator in proton-proton collisions and, recently, in heavy-ion collisions. So far, such studies have focused primarily on the two-point correlator, which allows for the identification of the angular scale of the underlying dynamics. Higher-point correlators hold the promise of mapping out the dynamics themselves. In this paper we perform the first study of the shape-dependent three-point energy-energy-energy correlator in heavy-ion collisions. Using the Hybrid Model to simulate the interactions of high energy jets with the QGP medium, we show that the three-point correlator presents us with a striking new opportunity. We find that hadrons originating from wakes are the dominant contribution to the three-point correlator in the kinematic regime in which the three points are well-separated in angle, forming a roughly equilateral triangle. This equilateral region of the correlator is far from the region populated by collinear vacuum emissions, making it a canvas on which jet wakes are laid out, where experimentalists can map their shapes. Our work provides a key step towards the systematic use of energy correlators to image and unravel the dynamical response of a droplet of QGP that has been probed by a passing jet, and motivates numerous experimental and theoretical studies.

Jets and Jet Substructure↗

DOE OSTI2022

Exploring the Role of Cryptic Nitrogen Fixers in Terrestrial Ecosystems: A Frontier in Nitrogen Cycling Research

Biological nitrogen fixation represents the largest natural flux of new nitrogen (N) into terrestrial ecosystems, providing a critical N source to support net primary productivity of both natural and agricultural systems. When they are common, symbiotic associations between plants and bacteria can add more than 100 kg N ha –1 y –1 to ecosystems. Yet, these associations are uncommon in many terrestrial ecosystems. In most cases, N inputs derive from more cryptic sources, including mutualistic and/or free-living microorganisms in soil, plant litter, decomposing roots and wood, lichens, insects, and mosses, among others. Unfortunately, large gaps remain in the understanding of cryptic N fixation. Here, we conducted a literature review to explore rates, patterns, and controls of cryptic N fixation in both unmanaged and agricultural ecosystems. Our analysis indicates that, as is common with N fixation, rates are highly variable across most cryptic niches, with N inputs in any particular cryptic niche ranging from near zero to more than 20 kg ha –1 y –1 . Such large variation underscores the need for more comprehensive measurements of N fixation by organisms not in symbiotic relationships with vascular plants in terrestrial ecosystems, as well as identifying the factors that govern cryptic N fixation rates. We highlight several challenges, opportunities, and priorities in this important research area, and we propose a conceptual model that posits an interacting hierarchy of biophysical and biogeochemical controls over N fixation that should generate valuable new hypotheses and research.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

On the question of quark confinement in the Abelian U(1) QED gauge interaction

If we approximate light quarks as massless and apply the Schwinger confinement mechanism to light quarks, we will reach the conclusion that a light quark q and its antiquark ${\bar q}$ will be confined as a $q\bar q$ boson in the Abelian U(1) QED gauge interaction in (1+1)D, as in an open string. From the work of Coleman, Jackiw, and Susskind, we can infer further that the Schwinger confinement mechanism persists even for massive quarks in (1+ 1)D. Could such a QED-confined $q\bar q$ one-dimensional open string in (1 + 1) D be the idealization of a flux tube in the physical world in (3+l)D, similar to the case of QCD-confined $q\bar q$ open string? If so, the QED-confined $q\bar q$ bosons may show up as neutral QED mesons in the mass region of many tens of MeV [Phys. Rev. C 81, 064903 (2010) & J. High Energy Phys. 2020(8), 165 (2020)]. Is it ever possible that a quark and an antiquark be produced and interact in QED alone to form a confined QED meson? Is there any experimental evidence for the existence of a QED meson (or QED mesons)? The observations of the anomalous soft photons, the XI7 particle, and the E38 particle suggest that they may bear the experimental evidence for the existence of such QED mesons. Further confirmation and investigations on the XI7 and E38 particles will shed definitive light on the question of quark confinement in QED in (3+1)D. Finally, implications of quark confinement in the QED interaction are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗