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DOE OSTI2015

Ab initio study of electron-phonon interaction in phosphorene

The monolayer of black phosphorus, or “phosphorene,” has recently emerged as a two-dimensional semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport properties so far rely on the deformation potential approximation, which is in general not directly applicable to anisotropic materials since the deformation along one specific direction can scatter electrons traveling in all directions. We perform a first-principles calculation of the electron-phonon interaction in phosphorene based on density functional perturbation theory and Wannier interpolation. Our calculation reveals that (1) the high anisotropy provides extra phase space for electron-phonon scattering, and (2) optical phonons have appreciable contributions. Both effects cannot be captured by the deformation potential calculations. Furthermore, our simulation predicts carrier mobilities ~170 cm 2 /Vs for both electrons and holes at 300 K, and a thermoelectric figure of merit $zT$ of up to 0.14 in $p$-type impurity-free phosphorene at 500 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Diamond of infrared equivalences in abelian gauge theories

We demonstrate a tree-level equivalence between four distinct infrared objects in (d+2)-dimensional Abelian gauge theories. These are (i) the large gauge charge Q ϵ where the function ϵ on the sphere parametrizing large gauge transformations is identified with the Goldstone mode θ of spontaneously broken large gauge symmetry; (ii) the soft effective action that captures the dynamics of the soft and Goldstone modes; (iii) the edge mode action with Neumann boundary conditions; and (iv) the Wilson line dressing of a scattering amplitude, including a novel dressing for soft photons, which have local charge distributions despite having vanishing global charge. The promotion of the large gauge parameter to the dynamical Goldstone and the novel dressing of soft gauge particles give rise to intriguing possibilities for the future study of infrared dynamics of gauge theories and gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Neutron stars as a probe of the cosmic neutrino background

The cosmic neutrino background ( C ν B ) constitutes the last observable prediction of the standard cosmological model, which has yet to be detected directly. In this work, we show how the coherent scattering of neutrinos off dense neutron matter can lead to an additional cooling channel in neutron stars (NSs). We also include the effects of gravitational capture and boosting, but find that the cooling is efficient only in the presence of large overdensities. We further discuss the prediction of a boosted C ν B flux on Earth from nearby NSs and the potential detection prospects in the case of a future nearby galactic supernova. Although currently these ideas do not offer any detection prospects, they can be used to constrain overdensities η ≲ 10 11 – 10 14 on short length scales O ( 10 km ) . We also discuss the impact of new physics scenarios, such as long-range forces, on NS cooling through the C ν B . Published by the American Physical Society 2025

Chauhan, Garv (ORCID:0000000281298034)↗

DOE OSTI2022

Large-eddy simulation and Reynolds-averaged Navier-Stokes modeling of three Rayleigh-Taylor mixing configurations with gravity reversal

In this work, high-fidelity large-eddy simulation (LES) is performed of Rayleigh-Taylor (RT) mixing in three different configurations involving gravity reversal. In each configuration, LES results are compared with one-dimensional Reynolds-averaged Navier-Stokes (RANS) results, and a deficiency in a commonly used transport equation for the mass-flux velocity, $a_j$, is identified. In the first configuration, a classical two-component RT mixing layer is allowed to develop before it is subjected to rapid acceleration reversal. In the second configuration, a three-component RT mixing layer with an intermediate density layer is allowed to develop before being subjected to rapid acceleration reversal. Finally, in the third configuration, a light layer is interposed between two heavy layers; in this configuration, only one interface is RT-unstable at a time as it undergoes rapid acceleration reversal. In all cases, a commonly used buoyancy production closure in the $a_j$ transport equation is shown to lead to significant over-prediction of mixing layer growth after gravity reversal. An alternative formulation for this closure is then presented which is shown to more accurately capture the stabilization effect of gravity reversal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Correlations from Ion Pairing and the Nernst-Einstein Equation

In this work, we present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are considered as noninteracting species. This approach conveniently captures the dominant effect of ion-ion correlations on conductivity, short range interactions in the form of clustering. In addition to providing better estimates to the conductivity at a lower computational cost than exact approaches, this new method allows us to understand the physical mechanisms driving ion conduction in concentrated electrolytes. As an example, we consider Li + conduction in poly(ethylene oxide), a standard solid-state polymer electrolyte. Using our newly developed approach, we are able to reproduce recent experimental results reporting negative cation transference numbers at high salt concentrations, and to confirm that this effect can be caused by a large population of negatively charged clusters involving cations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Quantum Algorithm for High Energy Physics Simulations

Simulating quantum field theories is a flagship application of quantum computing. However, calculating experimentally relevant high energy scattering amplitudes entirely on a quantum computer is prohibitively difficult. It is well known that such high energy scattering processes can be factored into pieces that can be computed using well established perturbative techniques, and pieces which currently have to be simulated using classical Markov chain algorithms. These classical Markov chain simulation approaches work well to capture many of the salient features, but cannot capture all quantum effects. To exploit quantum resources in the most efficient way, we introduce a new paradigm for quantum algorithms in field theories. This approach uses quantum computers only for those parts of the problem which are not computable using existing techniques. In particular, we develop a polynomial time quantum final state shower that accurately models the effects of intermediate spin states similar to those present in high energy electroweak showers with a global evolution variable. The algorithm is explicitly demonstrated for a simplified quantum field theory on a quantum computer.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Accurate Electron-Phonon Interactions from Advanced Density Functional Theory

Electron-phonon coupling (EPC) is key to understanding charge transport, band renormalization, and superconductivity in energy materials, including correlated transition-metal oxides, ferroelectric perovskites, optoelectronic semiconductors, and phonon-mediated superconductors. Although first-principles density functional theory (DFT)-based EPC calculations are used widely, their predictive power is limited by the accuracy, transferability, and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex 𝑑- and 𝑓-electron materials, where beyond-DFT approaches and additional corrections, such as the Hubbard 𝑈, are commonly invoked. Here, using the examples of Co⁢O and Ni⁢O, we show how the 𝑟 2 SCAN density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of Hubbard 𝑈 parameters. We also find that 𝑟 2 SCAN successfully describes the subtle interplay between ionic and covalent bonding, and strong EPC effects in the low-temperature rhombohedral phase of the prototypical ferroelectric Ba⁢Ti⁢O 3 , without requiring Hubbard 𝑈 and intersite 𝑉 corrections. We further demonstrate the ability of 𝑟 2 SCAN to accurately model the EPC of the main-group semiconductor Ga⁢As and the phonon-mediated superconducting properties of Mg⁢B 2 , with reliable electronic bands and phonons. Our study establishes 𝑟 2 SCAN-based EPC as a transferable, parameter-free, and computationally efficient framework for predictive material-specific modeling of EPC in energy materials, and opens a practical route toward high-throughput screening of superconductors, thermoelectrics, optoelectronic semiconductors, and oxide electrodes and catalysts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Data-Driven Residential Load Modeling and Validation in GridLAB-D

Accurately characterizing the impacts of high penetrations of distributed energy resources (DER) on the electric distribution system has driven modeling methods from traditional static snap shots, often representing a critical point in time (e.g., summer peak load), to quasi-static time series (QSTS) simulations capturing all the effects of variable DER, associated controls and hence, impacts on the distribution system over a given time period. Unfortunately, the high time resolution DER source and load data required for model inputs is often scarce or non-existent. This paper presents work performed within the GridLAB-D model environment to synthesize, calibrate, and validate 1-second residential load models based on measured transformer loads and physics-based models suitable for QSTS electric distribution system modeling. The modeling and validation approach taken was to create a typical GridLAB-D model home that, when replicated to represent multiple diverse houses on a single transformer, creates a statistically similar load to a measured load for a given weather input. The model homes are constructed to represent the range of actual homes on an instrumented transformer: square footage, thermal integrity, heating and cooling system definition as well as realistic occupancy schedules. House model calibration and validation was performed using the distribution transformer load data and corresponding weather. The modeled loads were found to be similar to the measured loads for four evaluation metrics: 1) daily average energy, 2) daily average and standard deviation of power, 3) power spectral density, and 4) load shape.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

On the Origin of Holes During Polarization Reset in Floating Body Ferroelectric FETs Towards Improving Switching Efficiency

In this article, we performed a comprehensive combined experimental and modeling study on the polarization reset mechanisms of floating body (i.e., channel) ferroelectric FETs, an important class of device with growing interests due to added functionalities and improved reliabilities. Using fully-depleted silicon-on-insulator (FDSOI) FeFET as a classical example, we demonstrate that: 1) without hole generation mechanisms, floating body FeFETs during reset is simply a capacitor divider, with negligible ferroelectric voltage drop for switching; ii) Band-to-band-tunneling (BTBT) around gate-to-S/D overlap even with zero drain bias generates holes to facilitate the reset in FDSOI FeFET, though at a slower speed and hold the reset state; iii) With scaling, S/D inner fringe field can enable fast reset, thus offering a potential efficiency boost approach; iv) a compact FDSOI FeFET model is developed that can capture the BTBT effect and reproduce the observed behaviors; v) the reset mechanism is also validated in a NAND string composed of FDSOI FeFETs, demonstrating its relevant applications. These insights show the strategies in improving reset efficiency, i.e., enhanced BTBT and inner fringe field.

42 ENGINEERING↗

DOE OSTI2016

Methods for Dynamic Analysis of Distribution Feeders with High Penetration of PV Generators

An increase in the number of inverter-interfaced photovoltaic (PV) generators on existing distribution feeders affects the design, operation, and control of the distribution systems. Existing distribution system analysis tools are capable of supporting only snapshot and quasi-static analyses. Capturing the dynamic effects of PV generators during the variation in distribution system states is necessary when studying the effects of controller bandwidths, multiple voltage correction devices, and anti-islanding. This work explores the use of dynamic phasors and differential algebraic equations (DAE) for impact analysis of PV generators on the existing distribution feeders.

14 SOLAR ENERGY↗

DOE OSTI2017

Understanding the Implications of a LINAC’s Microstructure on Devices and Photocurrent Models

Here, the effect of a linear accelerator’s (LINAC’s) microstructure (i.e., train of narrow pulses) on devices and the associated transient photocurrent models are investigated. The data indicate that the photocurrent response of Si-based RF bipolar junction transistors and RF p-i-n diodes is considerably higher when taking into account the microstructure effects. Similarly, the response of diamond, SiO 2 , and GaAs photoconductive detectors (standard radiation diagnostics) is higher when taking into account the microstructure. This has obvious hardness assurance implications when assessing the transient response of devices because the measured photocurrent and dose rate levels could be underestimated if microstructure effects are not captured. Indeed, the rate the energy is deposited in a material during the microstructure peaks is much higher than the filtered rate which is traditionally measured. In addition, photocurrent models developed with filtered LINAC data may be inherently inaccurate if a device is able to respond to the microstructure.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

Challenging terrestrial biosphere models with data from the long-term multifactor Prairie Heating and CO 2 enrichment experiment

Multi-factor experiments are often advocated as important for advancing terrestrial biosphere models (TBMs), yet to date such models have only been tested against single-factor experiments. We applied 10 TBMs to the multi-factor Prairie Heating and CO 2 Enrichment (PHACE) experiment in Wyoming, USA. Our goals were to investigate how multi-factor experiments can be used to constrain models, and to identify a road map for model improvement. We found models performed poorly in ambient conditions; there was a wide spread in simulated above-ground net primary productivity (range: 31-390 g C m -2 yr -1 ). Comparison with data highlighted model failures particularly in respect to carbon allocation, phenology, and the impact of water stress on phenology. Performance against single-factors was also relatively poor. In addition, similar responses were predicted for different reasons across models: there were large differences among models in sensitivity to water stress and, among the nitrogen cycle models, nitrogen availability during the experiment. Models were also unable to capture observed treatment effects on phenology: they over-estimated the effect of warming on leaf onset and did not allow CO 2 -induced water savings to extend growing season length. Observed interactive (CO 2 x warming) treatment effects were subtle and contingent on water stress, phenology and species composition. Since the models did not correctly represent these processes under ambient and single-factor conditions, little extra information was gained by comparing model predictions against interactive responses. Finally, we outline a series of key areas in which this and future experiments could be used to improve model predictions of grassland responses to global change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Geometric prepatterning-based tuning of the period doubling onset strain during thin-film wrinkling

Wrinkling of thin films is an easy-to-implement and low-cost technique to fabricate stretch-tunable periodic micro and nanoscale structures. However, the tunability of such structures is often limited by the emergence of an undesirable period-doubled mode at high strains. Predictively tuning the onset strain for period doubling via existing techniques requires one to have extensive knowledge about the nonlinear pattern formation behavior. Herein, a geometric prepatterning-based technique is introduced that can be implemented even with limited system knowledge to predictively delay period doubling. The technique comprises prepatterning the film/base bilayer with a sinusoidal pattern that has the same period as the natural period of the system. This technique has been verified via physical and computational experiments on the polydimethylsiloxane (PDMS)/glass bilayer system. It is observed that the onset strain can be increased from the typical value of 20% for flat films to greater than 30% with a modest prepattern aspect ratio (2·amplitude/period) of 0.15. In addition, finite element simulations reveal that (i) the onset strain increases with increasing prepattern amplitude and (ii) the delaying effect can be captured entirely by the prepattern geometry. Therefore, one can implement this technique even with limited system knowledge, such as material properties or film thickness, by simply replicating pre-existing wrinkled patterns to generate prepatterned bilayers. Furthermore, geometric prepatterning is a practical scheme to increase the operating range of stretch-tunable wrinkle-based devices by at least 50%.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Evaluation of Property Methods for Modeling Direct-Supercritical CO2 Power Cycles

Direct supercritical CO2 (sCO2) power cycles combust natural gas or syngas with oxygen in a high pressure, heavily-diluted sCO2 environment, and are an efficient and potentially cost-effective method of capturing CO2 from fossil-fueled power plants. The cycle thermal efficiency varies with the proximity of the operating conditions to the CO2 critical point, as well as to the level of working fluid dilution by minor components, thus it is crucial to correctly model the thermo-physical properties of these sCO2 mixtures. This paper presents a quantitative evaluation of ten different property methods that can be used for modeling direct sCO2 cycles in Aspen Plus. These property methods are assessed against several mixture property measurements, and offer a relative comparison to the accuracy obtained with REFPROP, the standard for analyzing high purity indirect sCO2 systems. The Lee-Kessler-Plocker Equation of State is recommended if REFPROP cannot be used.

direct sCO2↗

DOE OSTI2014

SU-E-J-63: Estimating the Effects of Respiratory Motion On Dose Heterogeneity for ITV-Based Treatments

Purpose: To quantify the relationship between the amount of dose heterogeneity in a treatment plan that uses an internal target volume (ITV) to account for respiratory motion and the true amount of heterogeneity in the dose delivered to the tumor contained within that ITV. Methods: We develop a convolution-based framework for calculating dose delivered to a tumor moving inside an ITV according to a common sinusoid-based breathing model including asymmetry. We model the planned ITV dose distribution as a centrally peaked analytic function approximating the profile of clinical stereotactic body radiotherapy treatments. Expressions for the minimum and maximum dose received by the tumor are derived and evaluated for a range of clinically relevant parameters. Results of the model are validated with phantom measurements using an ion chamber array. Results: An analytic expression is presented for the maximum and minimum doses received by the tumor relative to the planned ITV dose. The tumor dose heterogeneity depends solely on the ratio of tumor size to ITV size, the peak dose in the planned ITV dose distribution, and the respiratory asymmetry parameter. Under the assumptions of this model, using a typical breathing asymmetry parameter and a dose distribution with a fixed size ITV covered by the 100% line and with a 130% hotspot, the maximum dose to the tumor varies between 113%–130%, and the minimum dose varies between 100%–116% depending on the amount of tumor motion. Conclusion: This modeling exercise demonstrates the interplay between motion and dose heterogeneity. Tumors that exhibit large amounts of respiratory motion relative to their size will receive a more homogeneous dose and a larger minimum dose than would be inferred from the ITV dose distribution. This effect is not captured in current clinical treatment planning methods unless 4D dose calculation techniques are used. This work was partially supported by a Varian Medical Systems research grant.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-E-T-618: Plan Robustness Study of Volumetric-Modulated Arc Therapy Vs. Intensity-Modulated Radiation Therapy for Head and Neck Cancer

Purpose: Lack of plan robustness may contribute to local failure in volumetric-modulated arc therapy (VMAT) to treat head and neck (H&N) cancer. Thus we compared plan robustness of VMAT with intensity-modulated radiation therapy (IMRT). Methods: VMAT and IMRT plans were created for 9 H&N cancer patients. For each plan, six new perturbed dose distributions were computed — one each for ± 3mm setup deviations along the S-I, A-P and L-R directions. We used three robustness quantification tools: (1) worst-case analysis (WCA); (2) dose-volume histograms (DVHs) band (DVHB); and (3) root-mean-square-dose deviation (RMSD) volume histogram (DDVH). DDVH represents the relative volume (y) on the vertical axis and the RMSD (x) on the horizontal axis. Similar to DVH, this means that y% of the volume of the indicated structure has the RMSD at least x Gy[RBE].The width from the first two methods at different target DVH indices (such as D95 and D5) and the area under the DDVH curves (AUC) for the target were used to indicate plan robustness. In these robustness quantification tools, the smaller the value, the more robust the plan is. Plan robustness evaluation metrics were compared using Wilcoxon test. Results: DVHB showed the width at D95 from IMRT to be larger than from VMAT (unit Gy) [1.59 vs 1.18 (p=0.49)], while the width at D5 from IMRT was found to be slightly larger than from VMAT [0.59 vs 0.54 (p=0.84)]. WCA showed similar results [D95: 3.28 vs 3.00 (p=0.56); D5: 1.68 vs 1.95 (p=0.23)]. DDVH showed the AUC from IMRT to be slightly smaller than from VMAT [1.13 vs 1.15 (p=0.43)]. Conclusion: VMAT plan robustness is comparable to IMRT plan robustness. The plan robustness conclusions from WCA and DVHB are DVH parameter dependent. On the other hand DDVH captures the overall effect of uncertainties on the dose to a volume of interest. NIH/NCI K25CA168984; Eagles Cancer Research Career Development; The Lawrence W. and Marilyn W. Matteson Fund for Cancer Research Mayo ASU Seed Grant; The Kemper Marley Foundation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

A Domain Decomposition Model Reduction Method for Linear Convection-Diffusion Equations with Random Coefficients

We developed a domain decomposition model reduction method for linear steady- state convection-diffusion equations with random coefficients. Of particular interest to this effort are the diffusion equation with random diffusivity and the convection-dominated transport equation with random velocity. We investigated two types of random fields, i.e., colored noises and discrete white noises, both of which can lead to high-dimensional parametric dependence in practice. The motivation is to exploit domain decomposition to reduce the parametric dimension of local problems in subdomains, such that an entire parametric map can be approximated with a small number of expensive partial differential equation (PDE) simulations. The new method combines domain decomposition with model reduction and sparse polynomial approximation, so as to simultaneously handle the high dimensionality and irregular behavior of the PDEs under consideration. Here, the advantages of our method lie in three aspects: (i) online-offline decomposition, i.e., the online cost is independent of the size of the triangle mesh; (ii) sparse approximation of operators involving nonaffine high-dimensional random fields; (iii) an effective strategy to capture irregular behaviors, e.g., sharp transitions of the PDE solutions. Two numerical examples are provided to demonstrate the advantageous performance of our method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

While there is a consensus in the literature that embracing nanodevices and nanomaterials helps in improving the efficiency and performance, the reason for the better performance is mostly subscribed to the nanosized material/structure of the system without sufficiently acknowledging the role of fluid flow mechanisms in these systems. This is evident from the literature review of fluid flow modeling in various energy‐related applications, which reveals that the fundamental understanding of fluid transport at micro‐ and nanoscale is not adequately adapted in models. Incomplete or insufficient physics for the fluid flow can lead to untapped potential of these applications that can be used to increase their performance. This paper reviews the current state of research for the physics of gas and liquid flow at micro‐ and nanoscale and identified critical gaps to improve fluid flow modeling in four different applications related to the energy sector. The review for gas flow focuses on fundamentals of gas flow at rarefied conditions, the velocity slip, and temperature jump conditions. The review for liquid flow provides fundamental flow regimes of liquid flow, and liquid slip models as a function of key modeling parameters. The four porous media applications from energy sector considered in this review are (i) electrokinetic energy conversion devices, (ii) membrane‐based water desalination through reverse osmosis, (iii) shale reservoirs, and (iv) hydrogen storage, respectively. Review of fluid flow modeling literature from these applications reveals that further improvements can be made by (i) modeling slip length as a function of key parameters, (ii) coupling the dependency of wettability and slip, (iii) using a reservoir‐on‐chip approach that can enable capturing the subcontinuum effects contributing to fluid flow in shale reservoirs, and (iv) including Knudsen diffusion and slip in the governing equations of hydrogen gas storage.

Singh, Harpreet (ORCID:0000000276185764)↗