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DOE OSTI2022

Constraining dark matter microphysics with the annihilation signal from subhalos

In the cold dark matter scenario, galactic dark matter halos are populated with a large number of smaller subhalos. Previous work has shown that dark matter annihilations in subhalos can generate a distinctive, non-Poisson signal in the gamma-ray photon counts probability distribution function (PDF). Here we show that the gamma-ray PDF also carries information about the velocity dependence of the dark matter annihilation cross section. After calculating the PDF assuming s-wave and Sommerfeld-enhanced annihilation, we perform a mock data analysis to illustrate how current and future observations can constrain the microphysics of the dark matter annihilation. We find that, with current Fermi data, and assuming a dark matter annihilation cross section roughly at the limit of current bounds from annihilation in dwarf spheroidal galaxies, one can potentially distinguish the non-Poissonian fluctuations expected from dark matter annihilation in subhalos from Poisson sources, as well as from dark matter models with an incorrect velocity-dependence. Here we explore how robust these results are to assumptions about the modeling of the galactic gamma-ray background, but further work is needed to determine the impact of realistic astrophysical source populations on our results. We also point out a four-parameter degeneracy between the velocity dependence of the dark matter annihilation, the minimum subhalo mass, the power law index of the subhalo mass function, and the normalization of the dark matter signal. This degeneracy can be broken with priors from N-body simulations or from observational constraints on the subhalo mass function.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Experimental and theoretical studies disagree on the energetics of methane adsorption on carbon materials. However, this information is critical for the rational design and optimization of the structure and composition of adsorbents for natural gas storage. The delicate nature of dispersion interactions, polarization of both the adsorbent and the adsorbate, interplay between H-bonding and tetrel bonding, and induced dipole/Coulomb interactions inherent to methane physisorption require computational treatment at the highest possible level of theory. In this study, we employed the smallest reasonable computational model, a maquette of porous carbon surfaces with a central site for substitution and methane binding. The most accurate predictions of methane adsorption energetics were achieved by electron-correlated molecular orbital theory CCSD(T) and hybrid density functional theory MN15 calculations employing a saturated, all-electron basis set. Here, the characteristic geometry of methane adsorption on a carbon surface (“lander approach”) arises due to bonding interactions of the adsorbent π-system with the proximal H–C bonds of methane, in addition to tetrel bonding between the antibonding orbital of the distal C–H bond and the central atom of the maquette (C, B, or N). The polarization of the electron density, structural deformations, and the comprehensive energetic analysis clearly indicate a ∼3 kJ mol –1 preference for methane binding on the N-substituted maquette. The B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed. The calculated thermodynamic results indicate a strategy for incorporating electron-enriched substitutions (e.g., N) into carbon materials as a way to increase methane storage capacity over electron-deficient (e.g., B) modifications. The thermochemical analysis was revised for establishing a conceptual agreement between the experimental isosteric heat of adsorption and the binding enthalpies from statistical thermodynamics principles.

03 NATURAL GAS↗

DOE OSTI2025

3D Multiphysics Model for Large Scale Planar Cell: Inductance Investigation in Impedance Analysis

Developed a comprehensive 3D multiphysics model to analyze impedance behavior in large-scale planar Solid Oxide Fuel Cells (SOFCs). The model investigates how impedance varies across operating conditions and cell components, with a particular focus on inductive loops or negative capacitance at the air electrode. It was found that the Inductive loop disappears in the low-frequency zone when the activation overpotential or faradic current is not temperature-dependent. These findings offer new insights into SOFC impedance behavior.

impedence analysis↗

DOE OSTI2022

Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex

The entry of the SARS-CoV-2, a causative agent of COVID-19, into human host cells is mediated by the SARS-CoV-2 spike (S) glycoprotein, which critically depends on the formation of complexes involving the spike protein receptor-binding domain (RBD) and the human cellular membrane receptor angiotensin-converting enzyme 2 (hACE2). Using classical site density functional theory (SDFT) and structural bioinformatics methods, we investigate binding and conformational properties of these complexes and study the overlooked role of water-mediated interactions. Analysis of the three-dimensional reference interaction site model (3DRISM) of SDFT indicates that water mediated interactions in the form of additional water bridges strongly increases the binding between SARS-CoV-2 spike protein and hACE2 compared to SARS-CoV-1-hACE2 complex. By analyzing structures of SARS-CoV-2 and SARS-CoV-1, we find that the homotrimer SARS-CoV-2 S receptor-binding domain (RBD) has expanded in size, indicating large conformational change relative to SARS-CoV-1 S protein. Protomer with the up-conformational form of RBD, which binds with hACE2, exhibits stronger intermolecular interactions at the RBD-ACE2 interface, with differential distributions and the inclusion of specific H-bonds in the CoV-2 complex. Further interface analysis has shown that interfacial water promotes and stabilizes the formation of CoV-2/hACE2 complex. This interaction causes a significant structural rigidification of the spike protein, favoring proteolytic processing of the S protein for the fusion of the viral and cellular membrane. Moreover, conformational dynamics simulations of RBD motions in SARS-CoV-2 and SARS-CoV-1 point to the role in modification of the RBD dynamics and their impact on infectivity.

3DRISM↗

DOE OSTI2024

A computational analysis of effective R-values of buried ducts – the dynamic performance of buried ducts

Here, this paper evaluates the thermal performance of ducts partially or fully buried in loose-fill attic insulation. The overall thermal resistance between the ducts and the attic is referred to as an effective R-value. This paper shows a strong dependency of assumed attic temperature on the effective R-value. Based on the results, the effective R-value can be about twice as much with an attic temperature of 130 °F [54.4 °C], compared to when the attic temperature is 80 °F [26.7 °C]. Thus, this paper provides a polynomial regression equation based on a large set of simulations to determine the effective R-value of buried ducts depending on attic temperature and whether the HVAC system runs in cooling or heating mode. Further, the work presented in this paper investigated the potential impact of convective airflow within the attic insulation, particularly around the ducts. The analysis was based on computational fluid dynamics (CFD) and indicated that convectional forces are presented around the exterior surface of the ducts, but with negligible impact on the overall heat balance between the duct and the attic space.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Modeling dynamics of acute HIV infection incorporating density-dependent cell death and multiplicity of infection

Understanding the dynamics of acute HIV infection can offer valuable insights into the early stages of viral behavior, potentially helping uncover various aspects of HIV pathogenesis. The standard viral dynamics model explains HIV viral dynamics during acute infection reasonably well. However, the model makes simplifying assumptions, neglecting some aspects of HIV infection. For instance, in the standard model, target cells are infected by a single HIV virion. Yet, cellular multiplicity of infection (MOI) may have considerable effects in pathogenesis and viral evolution. Further, when using the standard model, we take constant infected cell death rates, simplifying the dynamic immune responses. Here, we use four models—1) the standard viral dynamics model, 2) an alternate model incorporating cellular MOI, 3) a model assuming density-dependent death rate of infected cells and 4) a model combining (2) and (3)—to investigate acute infection dynamics in 43 people living with HIV very early after HIV exposure. We find that all models qualitatively describe the data, but none of the tested models is by itself the best to capture different kinds of heterogeneity. Instead, different models describe differing features of the dynamics more accurately. For example, while the standard viral dynamics model may be the most parsimonious across study participants by the corrected Akaike Information Criterion (AICc), we find that viral peaks are better explained by a model allowing for cellular MOI, using a linear regression analysis as analyzed by R 2 . These results suggest that heterogeneity in within-host viral dynamics cannot be captured by a single model. Depending on the specific aspect of interest, a corresponding model should be employed.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Secondary electron emission for reticulated carbon foam surfaces using direct measurements and spectroscopic analysis

This study investigates secondary electron emission (SEE) characteristics of reticulated foams using direct measurements and analytical modeling. Total SEE was quantified, revealing suppression of up to 44% in carbon foam structures compared to planar graphite surfaces. An optimal geometric configuration was identified and supported by analytical models. SEE angular dependence experiments showed diverse behaviors: fiber-like behavior and directional dependence for pore and ligaments on the mm scale, with fuzz-like characteristics when the foam features are between 10–100 µm. Electron energy analyzer measurements showed that carbon foams preferentially suppress inelastic backscattered electrons (BSEs) more so than true secondary electrons (SEs). The analysis indicated a larger fraction of low-energy SE generation in foams compared to flat surfaces due to increased emission from curved fiber ligaments and tertiary SEs from high-energy BSEs. These findings have implications for design and optimization of materials with tailored electron emission properties for applications like plasma-facing components, spacecraft materials, and accelerator surfaces.

Auger↗

DOE OSTI2023

Turbulent entrainment in finite-length wind farms

In this article, we present an entrainment-based model for predicting the flow and power output of finite-length wind farms. The model is an extension of the three-layer approach of Luzzatto-Fegiz & Caulfield ( Phys. Rev. Fluids , vol. 3, 2018, 093802) for wind farms of infinite length, and assumes dependence of key flow quantities, such as the wind farm bulk velocity, on the streamwise distance from the farm entrance. To assist our analysis and validate the proposed model, we undertake a series of large-eddy simulations with different turbine spacing arrangements and layouts. Comparisons are also made with the top-down model with entrance effects of Meneveau ( J. Turbul. , vol. 13, 2012, N7) and data from the literature. The finite-length entrainment model is shown to be capable of capturing the power drop between contiguous rows of turbines as well as describing the advection and turbulent transport of kinetic energy in both the entrance and fully developed regions. The fully developed regime is approximated only deep in the wind farm, after approximately 15 rows of turbines. Our data suggest that for the cases considered in this study, the empirical coefficients that can be used to describe turbulent entrainment and transfers above the wind farm exhibit little dependence on the farm layout and may be considered constant for modelling purposes. However, the flow field within the wind farm layer can be strongly modulated by the turbine density (spacing) as well as the array layout, and to that extent it can be argued that they are both primary factors determining the wind farm power output.

17 WIND ENERGY↗

DOE OSTI2024

Environmental damping and vibrational coupling of confined fluids within isolated carbon nanotubes

Abstract Because of their large surface areas, nanotubes and nanowires demonstrate exquisite mechanical coupling to their surroundings, promising advanced sensors and nanomechanical devices. However, this environmental sensitivity has resulted in several ambiguous observations of vibrational coupling across various experiments. Herein, we demonstrate a temperature-dependent Radial Breathing Mode (RBM) frequency in free-standing, electron-diffraction-assigned Double-Walled Carbon Nanotubes (DWNTs) that shows an unexpected and thermally reversible frequency downshift of 10 to 15%, for systems isolated in vacuum. An analysis based on a harmonic oscillator model assigns the distinctive frequency cusp, produced over 93 scans of 3 distinct DWNTs, along with the hyperbolic trajectory, to a reversible increase in damping from graphitic ribbons on the exterior surface. Strain-dependent coupling from self-tensioned, suspended DWNTs maintains the ratio of spring-to-damping frequencies, producing a stable saturation of RBM in the low-tension limit. In contrast, when the interior of DWNTs is subjected to a water-filling process, the RBM thermal trajectory is altered to that of a Langmuir isobar and elliptical trajectories, allowing measurement of the enthalpy of confined fluid phase change. These mechanisms and quantitative theory provide new insights into the environmental coupling of nanomechanical systems and the implications for devices and nanofluidic conduits.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A transcriptomic atlas of acute stress response to low pH in multiple Issatchenkia orientalis strains

Because of its natural stress tolerance to low pH, Issatchenkia orientalis (a.k.a. Pichia kudriavzevii) is a promising non-model yeast for bio-based production of organic acids. Yet, this organism is relatively unstudied, and specific mechanisms of its tolerance to low pH are poorly understood, limiting commercial use. In this study, we selected 12 I. orientalis strains with varying acid stress tolerance (six tolerant and six susceptible) and profiled their transcriptomes in different pH conditions to study potential mechanisms of pH tolerance in this species. We identified hundreds of genes whose expression response is shared by tolerant strains but not by susceptible strains, or vice versa, as well as genes whose responses are reversed between tolerant and susceptible strains. We mapped regulatory mechanisms of transcriptomic responses via motif analysis as well as differential network reconstruction, identifying several transcription factors, including Stb5, Mac1, and Rtg1/Rtg3, some of which are known for their roles in acid response in Saccharomyces cerevisiae. Functional genomics analysis of short-listed genes and transcription factors suggested significant roles for energy metabolism and translation-related processes, as well as the cell wall integrity pathway and RTG-dependent retrograde signaling pathway. Finally, we conducted additional experiments for two organic acids, 3-hydroxypropionate and citramalate, to eliminate acid-specific effects and found potential roles for glycolysis and trehalose biosynthesis specifically for response to low pH. In summary, our approach of comparative transcriptomics and phenotypic contrasting, along with a multi-pronged bioinformatics analysis, suggests specific mechanisms of tolerance to low pH in I. orientalis that merit further validation through experimental perturbation and engineering.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Data for A Transcriptomic Atlas of Acute Stress Response to Low pH in Multiple Issatchenkia orientalis Strains

Because of its natural stress tolerance to low pH, Issatchenkia orientalis (a.k.a. Pichia kudriavzevii ) is a promising non-model yeast for bio-based production of organic acids. Yet, this organism is relatively unstudied, and specific mechanisms of its tolerance to low pH are poorly understood, limiting commercial use. In this study, we selected 12 I. orientalis strains with varying acid stress tolerance (six tolerant and six susceptible) and profiled their transcriptomes in different pH conditions to study potential mechanisms of pH tolerance in this species. We identified hundreds of genes whose expression response is shared by tolerant strains but not by susceptible strains, or vice versa, as well as genes whose responses are reversed between tolerant and susceptible strains. We mapped regulatory mechanisms of transcriptomic responses via motif analysis as well as differential network reconstruction, identifying several transcription factors, including Stb5, Mac1, and Rtg1/Rtg3, some of which are known for their roles in acid response in Saccharomyces cerevisiae . Functional genomics analysis of short-listed genes and transcription factors suggested significant roles for energy metabolism and translation-related processes, as well as the cell wall integrity pathway and RTG-dependent retrograde signaling pathway. Finally, we conducted additional experiments for two organic acids, 3-hydroxypropionate and citramalate, to eliminate acid-specific effects and found potential roles for glycolysis and trehalose biosynthesis specifically for response to low pH. In summary, our approach of comparative transcriptomics and phenotypic contrasting, along with a multi-pronged bioinformatics analysis, suggests specific mechanisms of tolerance to low pH in I. orientalis that merit further validation through experimental perturbation and engineering.

Conversion↗

DOE OSTI2020

Transverse energy–energy correlations of jets in the electron–proton deep inelastic scattering at HERA

We study the event shape variables, transverse energy–energy correlation TEEC (cosφ) and its asymmetry ATEEC (cosφ) in deep inelastic scattering (DIS) at the electron–proton collider HERA, where φ is the angle between two jets defined using a transverse-momentum (k T ) jet algorithm. At HERA, jets are defined in the Breit frame, and the leading nontrivial transverse energy–energy correlations arise from the 3-jet configurations. With the help of the NLOJET++, these functions are calculated in the leading order (LO) and the next-to-leading order (NLO) approximations in QCD at the electron–proton center-of-mass energy $\sqrt{s}$ = 314 GeV. We restrict the angular region to -0.8 ≤ cosφ ≤ 0.8, as the forward- and backward-angular regions require resummed logarithmic corrections, which we have neglected in this work. Following experimental jet-analysis at HERA, we restrict the DIS-variables x, y = Q 2 /(xs), where Q 2 = -q 2 is the negative of the momentum transfer squared q 2 , to 0 ≤ x ≤ 1, 0.2 ≤ y ≤ 0.6, and the pseudo-rapidity variable in the laboratory frame (η lab ) to the range -1 ≤ η lab ≤ 2.5. The TEEC and ATEEC functions are worked out for two ranges in Q 2 , defined by 5.5GeV 2 ≤ Q 2 ≤ 80GeV 2 , called the low-Q 2 -range, and 150GeV 2 ≤ Q 2 ≤ 1000GeV 2 , called the high-Q 2 -range. We show the sensitivity of these functions on the parton distribution functions (PDFs), the factorization (μ F ) and renormalization (μ R ) scales, and on α s (M$^2_Z$). Of these the correlations are stable against varying the scale μ F and the PDFs, but they do depend on μ R . For the choice of the scale μ R =$\sqrt{\langle ET \rangle^2+Q^2}$, advocated in earlier jet analysis at HERA, the shape variables TEEC and ATEEC are found perturbatively robust. These studies are useful in the analysis of the HERA data, including the determination of α s (M$^2_Z$) from the shape variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Analysis of the rotationally-resolved infrared spectrum of CD 3 79 Br and CD 3 81 Br between 900 and 1400 cm -1

We report the infrared spectrum of CD 3 79 Br and CD 3 81 Br between 900 cm -1 and 1400 cm -1 has been analyzed at high resolution. In this region, two fundamental vibrational states, v 2 = 1 and v 5 = 1, an overtone state, v 3 = 2, and a combination state, v 3 = v 6 = 1, have been analyzed for both isotopologues. As found in other halomethane molecules, strong Coriolis resonances couple the v 2 = 1 state to the v 5 = 1 state, and similar resonances were also used to describe the coupling found between the v 5 = 1 state to the v 3 = 2 state. A new determination of the K-dependent constant A 0 was performed for each isotopologue through the use of perturbation-allowed transitions. The values for A 0 determined from the analysis are 2.6001898(26) and 2.6001905(27) for CD 3 79 Br and CD 3 81 Br, respectively. Ab initio calculations were performed to examine the efficacy of high-level theoretical calculations to accurately predict spectroscopic constants. The ab initio calculations had variable success with the largest errors associated with the prediction of the ΔB rotational constants of the interacting states

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Probing and Tuning Strain‐Localized Exciton Emission in 2D Material Bubbles at Room Temperature

In monolayer transition metal dichalcogenides bubbles-nanoscale deformations typically exhibiting a dome-like shape-Excitons are confined by the strain effect, which exhibits extraordinary emission properties, such as single photon generation, enhanced light emission, and spectrally tunable excitonic states. While the strain profiles of these bubbles are extensively studied, this work provides an approach 1) to directly visualize the associated exciton properties in bubbles formed in WSe2 monolayer, revealing an intrinsic emission wavelength shift of ≈40 nm, and 2) actively modify local strain, enabling further exciton emission tuning over a range of 50 nm. These are achieved by emission mapping and nanoindentation using a dielectric near-field probe, which enables the detection of local emission spectra and emission lifetimes within individual bubbles. Statistical analysis of 67 bubbles uncovers an emission wavelength distribution centered around 780 nm. Furthermore, saturation behavior in the power-dependent studies and the associated lifetime change reveal the localized nature of the strain-induced states. These findings provide direct insights into the strain-localized emission dynamics in bubbles and establish a robust framework for non-destructive, reversible, and predictable nanoscale emission control, presenting a potential avenue for developing next-generation tunable quantum optical sources.

2D materials bubbles↗

DOE OSTI2023

High-resolution measurements of microphysics and entrainment in marine stratocumulus clouds

High-resolution measurements from the Airborne Cloud-Turbulence Observation System (ACTOS) during the Azores Stratocumulus Measurements of Radiation, Turbulence and Aerosols (ACORES) campaign are analysed for an investigation of the vertical profiles of microphysical properties and entrainment velocity ( W e ) in marine stratocumulus clouds. Here, the vertical profiles show the transition from the cloudy layer to free troposphere with nearly linear profiles of total water mixing ratio, liquid water potential temperature and virtual potential temperature, but the thickness of entrainment interfacial layer varies significantly. Sharp transitions of cloud microphysical and optical properties within a single horizontal flight leg are found in one stratocumulus cloud system. They seem to be related to the local environmental conditions, such as the wind shear and turbulent dissipation rate. W e values estimated by three methods show consistent tendencies in general and are clearly related to the local environmental conditions, such as vertical shear of the horizontal wind and turbulence intensity. However, the magnitudes of W e values differ by up to two orders of magnitude depending on the methods, which suggests that the estimation of W e from in situ measurements is still a challenge. Analysis of the microphysical response to entrainment suggests that inhomogeneous mixing occurs dominantly. On the other hand, the analysis results for the clouds under more humid conditions indicate a higher likelihood of homogeneous mixing.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

The importance of kinematic twists and genuine saturation effects in dijet production at the Electron-Ion Collider

We compute the differential yield for quark anti-quark dijet production in high-energy electron-proton and electron-nucleus collisions at small x as a function of the relative momentum P ⊥ and momentum imbalance k ⊥ of the dijet system for different photon virtualities Q 2 , and study the elliptic and quadrangular anisotropies in the relative angle between P ⊥ and k ⊥ . We review and extend the analysis in [1], which compared the results of the Color Glass Condensate (CGC) with those obtained using the transverse momentum dependent (TMD) framework. In particular, we include in our comparison the improved TMD (ITMD) framework, which resums kinematic power corrections of the ratio k ⊥ over the hard scale Q ⊥ . By comparing ITMD and CGC results we are able to isolate genuine higher saturation contributions in the ratio Q s /Q ⊥ which are resummed only in the CGC. These saturation contributions are in addition to those in the Weizsäcker-Williams gluon TMD that appear in powers of Q s /k ⊥ . We provide numerical estimates of these contributions for inclusive dijet production at the future Electron-Ion Collider, and identify kinematic windows where they can become relevant in the measurement of dijet and dihadron azimuthal correlations. We argue that such measurements will allow the detailed experimental study of both kinematic power corrections and genuine gluon saturation effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Defect Thermodynamics and Transport Properties of Proton Conducting Oxide BaZr 1–x Y x O 3–δ (x ≤ 0.1) Guided by Density Functional Theory Modeling

Density functional theory-based thermodynamic modeling was performed to determine the effect of humidity and H 2 /O 2 gas pressure on the defect chemistry and transport properties of proton conducting oxide BaZr 1-x Y x O 3-δ (x ≤ 0.1) in the temperature range of 800–1200K, relevant for solid oxide fuel/electrolysis cell applications. The first-principles charge defect analysis was carried out to obtain the defect energetic ensembles as a function of Fermi level as well as the dependence of the hydration and oxidation reaction energies on complex defect-dopant configurations. It is shown that oxygen vacancies introduced to compensate for the extra Ba vacancies may cause a slight increase in the concentration of hydroxyl and proton species upon hydration of Ba deficient BaZr 1-x Y x O 3-δ , while the overall proton diffusivity is predicted to decrease with increased proton hopping barriers upon trapping near the Ba vacancies. The developed defect model is further demonstrated to be able to describe the bulk defect chemistry and transport properties of BaZr 0.9 Y 0.1 O 3-δ under the solid oxide cell operating conditions. Finally, the theoretical framework developed in this work further allows the inclusion of configurational, energetic and electronic characteristics of the defects that can be used as a complementary tool to experimental measurements for testing various mechanistic pathways or to provide essential mechanistic data.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electromechanical memcapacitor model offering biologically plausible spiking.

In this article, we introduce a new nanoscale electromechanical device - a leaky memcapacitor - and show that it may be useful for the hardware implementation of spiking neurons. The leaky memcapacitor is a movableplate capacitor that becomes quite conductive when the plates come close to each other. The equivalent circuit of the leaky memcapacitor involves a memcapacitive and memristive system connected in parallel. In the leaky memcapacitor, resistance and capacitance depend on the same internal state variable, which is the displacement of the movable plate. We have performed a comprehensive analysis showing that several types of spiking observed in biological neurons can be implemented with the leaky memcapacitor. Significant attention is paid to the dynamic properties of the model. As in leaky memcapacitors the capacitive, leaking resistive, and reset functionalities are implemented naturally within the same device structure, their use will simplify the creation of spiking neural networks.

Zhang, Zixi↗