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DOE OSTI2024

Relative permeabilities for two-phase flow through wellbore cement fractures

Multiple fluids are likely to exist in fractures and flow paths associated with leaky wellbores, including liquids (e.g., crude oil) and gases (e.g., gas exsolved from liquid). These fluids occupy and move through different portions of the pore spaces within the fractures depending on many factors, including fluid properties, fracture size, and the amount of the different fluids. Upward leakage of any phase, through the fracture, can contaminate water-bearing formations, create hazardous surface conditions, and compromise the functionality of the wellbore. Early signs of wellbore leaks may be expressed by anomalous pressure behavior at surface monitoring points on cavern storage wells. These pressure anomalies are difficult to interpret, necessitating knowledge of the factors that affect the multiphase flow in fractures and porous media. These parameters are critical to modeling multiphase flow in fractures. This insight can guide further diagnosis and maximize leak remediation. Here, our study focuses on the relationship of the liquid–gas relative permeabilities for representative variable-aperture wellbore cement fracture. To obtain the relative permeability of each phase, two-phase flow tests were conducted where both fluids were flowing simultaneously through a fractured wellbore cement specimen under a range of factors, namely (1) aperture size, (2) capillary numbers, and (3) viscosity ratio. The flow experiments were conducted under a range of confining stresses and flow velocities, using nitrogen gas and silicone oils (of different viscosities) in a specially designed pressure vessel. The sum of gas and oil relative permeabilities were found to be less than one under all conditions, which indicates that the presence of one phase affects the permeability of the other phase, and vice versa. Since the gas phase flow conditions include a significant inertial flow component in addition to viscous flow, the inertial flow coefficients at different saturation states are presented. The factors affecting the relationship between the relative permeabilities are discussed in detail. A new mathematical model for estimating the relative permeability of wellbore cement fracture is presented and experimentally validated.

58 GEOSCIENCES↗

DOE OSTI2026

Competing magnetic phases in Cr 3+𝛿 ⁢Te 4 are spatially segregated

Cr 1+𝑥⁢ Te 2 is a self-intercalated van der Waals system that is of current interest for its room-temperature room-temperature ferromagnetic (FM) phases and tunable topological properties. In bulk samples, the strain from the interstitial Cr ions leads to distinct structural phases for different ranges of 𝑥. Early neutron powder diffraction (NPD) measurements on the monoclinic phase Cr 3 ⁢Te 4 (𝑥=0.5) presented evidence for competing FM and antiferromagnetic (AFM) phases. Here we apply neutron diffraction to a single crystal of Cr 3+𝛿 ⁢Te 4 with 𝛿=−0.10 and discover that it consists of two distinct monoclinic phases, one with FM order below 𝑇 C ≈321 K and another that develops AFM order below 𝑇 N ≈86 K. In contrast, we find that a crystal with 𝛿=−0.26 exhibits only FM order below 𝑇 C ≈285 K. The single-crystal analysis is complemented by results obtained with NPD, x-ray powder diffraction, and transmission electron microscopy (TEM) measurements on the 𝛿=−0.10 composition. From observations of spontaneous magnetostriction of opposite sign at 𝑇 C and 𝑇 N , along with the TEM evidence for both monoclinic phases in a single thin ( ≈100 nm) grain, we conclude that the two phases must have a fine-grained ( ≲100 nm) intergrowth character, as might occur from high-temperature spinodal decomposition during the growth process. Calculations of the relaxed lattice structures for the FM and AFM phases with density functional theory provide a rationalization of the observed spontaneous magnetostrictions. Correlations between the magnitude and orientation of the magnetic moments with lattice parameter variation demonstrate that the magnetic orders are sensitive to strain, thus explaining why magnetic ordering temperatures and anisotropies can be different between bulk and thin-film samples, when the latter are subject to epitaxial strain. Our results point to the need to investigate the supposed coexistence FM and AFM phases reported elsewhere in the Cr 1+𝑥 ⁢Te 2 system, such as in the Cr 5 ⁢Te 8 phase (𝑥=0.25).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

5ω Optical Thomson Scattering Report

The 5ω Optical Thomson Scattering system on the National Ignition Facility (NIF) is a diagnostic designed to measure temporally and spatially resolved plasma conditions in Inertial Confinement Fusion (ICF) Hohlraums. The system was proposed in 2014 and a phased approach to implementation was developed. In phase one the collection system was designed, built, and fielded on the NIF to be used for 3ω Thomson scattering measurements and background measurements near 211 nm (5ω. The initial commissioning experiment for the collection system was completed in Oct. 2016. Commissioning of the collection system continued through 2017 and the system is now fielded for a range of user experiments and regularly produces publication quality data. A dedicated 5ω probe laser was designed and built to allow Thomson scattering measurements in the presence of 2 MJ of 3ω drive energy. Due to scattered light (spectral reflections, laser-plasma instabilities, and unconverted drive energy) from the 3w drive lasers typical wavelengths (2ω and 4ω) fielded at other laser facilities like the Nova Laser Facility and the Omega Laser Facility were unable to meeting the signal to background requirements in design studies. A 10 Joule 5ω probe was proposed as a solution that met requirements. This 10 Joule laser was more energetic than previously fielded 5w lasers by 2-3 orders of magnitude. As part of a risk reduction plan, phase two of the project was to develop a 1 Joule, 5ω laser to demonstrate conversion efficiency >20% from 1ω to 5ω and make initial Thomson scattering measurements in the first few nanoseconds of an ICF laser pulse. Initial tests of the 5w conversion were completed at the Laboratory for Laser Energetics (LLE) and produced record 5ω energies. Based on these results from LLE, a 1 Joule, 5w laser system was designed for the NIF in 2018 and commissioning began in 2019. Commissioning of the 5ω laser system continued through 2023 and was eventually paused in Q1 of FY24 due to completing resource constraints. Commissioning of the 5w laser system proved incredibly challenging. Multiple issues were identified during commissioning and resolved, but issues remain. Currently there is not a clear understanding of why 5ω scattered has not been detected on the OTS collection system. Based on offline measurements, calculations, and preshot measurements the system appears to meet all requirements. Potential target physics issues have been investigated and do not appear to be an issue. The current hypothesis is that there is an error in one or more aspects of the offline testing not translating to expected performance when the system is fielded on the NIF. Additional full system testing in-situ utilizing the complete OTS system and NIF target chamber center time is needed to further test potential failure modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Broken symmetries and excitation spectra of interacting electrons in partially filled Landau levels

Interacting electrons in flat bands give rise to a variety of quantum phases. One fundamental aspect of such states is the ordering of the various flavours – such as spin or valley – that the electrons can undergo and the excitation spectrum of the broken symmetry states that they form. These properties cannot be probed directly with electrical transport measurements. The zeroth Landau level of monolayer graphene with four-fold spin-valley degeneracy is a model system for such investigations, but the nature of its broken symmetry states – particularly at partial fillings – is still not understood. Here, in this study, we demonstrate a non-invasive spectroscopic technique with a scanning tunneling microscope and use it to perform measurements of the valley polarization of the electronic wavefunctions and their excitation spectrum in the partially filled zeroth Landau level of graphene. We can extract information such as the strength of Haldane pseudopotentials that characterize the repulsive interactions underlying the fractional quantum states. Our experiments also demonstrate that fractional quantum Hall phases are built upon broken symmetry states that persist at partial filling. Our experimental approach quantifies the valley phase diagram of the partially filled Landau level as a model flat band platform which is applicable to other graphene-based electronic systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Estimation of conditional cumulative incidence functions under generalized semiparametric regression models with missing covariates, with application to analysis of biomarker correlates in vaccine trials

Herein, this article presents generalized semiparametric regression models for conditional cumulative incidence functions with competing risks data when covariates are missing by sampling design or happenstance. A doubly robust augmented inverse probability weighted (AIPW) complete-case approach to estimation and inference is investigated. This approach modifies IPW complete-case estimating equations by exploiting the key features in the relationship between the missing covariates and the phase-one data to improve efficiency. An iterative numerical procedure is derived to solve the nonlinear estimating equations. The asymptotic properties of the proposed estimators are established. A simulation study examining the finite-sample performances of the proposed estimators shows that the AIPW estimators are more efficient than the IPW estimators. The developed method is applied to the RV144 HIV-1 vaccine efficacy trial to investigate vaccine-induced IgG binding antibodies to HIV-1 as correlates of acquisition of HIV-1 infection while taking account of whether the HIV-1 sequences are near or far from the HIV-1 sequences represented in the vaccine construct.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Gramicidin and chlorhexidine encapsulated in bicontinuous microemulsions: Antimicrobial activity performance and their impact on self‐assembly

The utility of bicontinuous microemulsions (BMEs) as carriers of the antimicrobial peptide (AMP) gramicidin D and antiseptic chlorhexidine was investigated for possible topical delivery to chronic wounds. The two water-insoluble solutes dissolved in pre-formed one-phase BMEs of Water/Polysorbate 80/Limonene/Ethanol/Glycerol and Water/Aerosol-OT (AOT)/Polysorbate 85/Isopropyl Myristate and an AOT/Polysorbate 85 Winsor-III system, achieving gramicidin and chlorhexidine concentrations of 1.0 wt% and 0.5% individually and 0.5% and 0.3% in mixtures at 22°C, respectively. Small-angle neutron scattering measurements demonstrated that both solutes decreased surfactant interfacial activity and increased interfacial fluidity for the Polysorbate 80 system. For the AOT/Polysorbate 85 systems, ellipsoidal aggregates consisting of gramicidin and likely adsorbed surfactant and oil formed, while chlorhexidine enhanced the surface activity of surfactants. According to bioassays performed on artificial skin, the incorporation of melittin, gramicidin, and chlorhexidine in general enhanced the bioactivity of Polysorbate 80 BMEs for 24 h treatment against relevant antibiotic-resistant bacteria found on skin relative to controls. Yet, BME treatments were less effective than aqueous melittin control, in contrast to well diffusion bioassays performed previously. The results reflect the strong impact of AMPs and antiseptics on BME structure and dynamics and the complexity of formulating BMEs for optimal antimicrobial activity.

antimicrobial peptides↗

DOE OSTI2023

Dark matter from a conformal Dark Sector

We consider theories in which a dark sector is described by a Conformal Field Theory (CFT) over a broad range of energy scales. A coupling of the dark sector to the Standard Model breaks conformal invariance. While weak at high energies, the breaking grows in the infrared, and at a certain energy scale the theory enters a confined (hadronic) phase. One of the hadronic excitations can play the role of dark matter. We study a “Conformal Freeze-In” cosmological scenario, in which the dark sector is populated through its interactions with the SM at temperatures when it is conformal. In this scenario, the dark matter relic density is determined by the CFT data, such as the dimension of the CFT operator coupled to the Standard Model. We show that this simple and highly predictive model of dark matter is phenomenologically viable. The observed relic density is reproduced for a variety of SM operators (“portals”) coupled to the CFT, and the resulting models are consistent with observational constraints. The mass of the COFI dark matter candidate is predicted to be in the keV-MeV range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Beyond AdS 2 /dCFT 1 : insertions in two Wilson loops

We consider two-point correlators of local operator insertions in a system of two Wilson-Maldacena loops in $\mathcal{N}$ = 4 supersymmetric Yang-Mills theory on both sides of the AdS/CFT correspondence. On the holographic side the correlator of two Wilson-Maldacena loops is given by a classical string world-sheet which in one phase connects two asymptotically AdS 2 regions and in the other phase is given by two disconnected AdS 2 caps; this configuration breaks supersymmetry as well as conformal invariance. We present a complete systematic account of the string world-sheet fluctuations, including the fermionic sector, and study the behavior of the holographic two-point correlators. On the field theory side we compute certain two-point correlators of local operator insertions by resumming sets of ladder diagrams. Our results demonstrate the efficacy of previously developed methods in tackling this non-conformal, non-susy regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Holographic BCFT with a Defect on the End-of-the-World brane

In this paper, we propose a new gravity dual for a 2d BCFT with two conformal boundaries by introducing a defect that connects the two End-of-the-World branes. We demonstrate that the BCFT dual to this bulk model exhibits a richer lowest spectrum. The corresponding lowest energy eigenvalue can continuously interpolate between - πc 24 Δ x and 0 where Δ x is the distance between the boundaries. This range was inaccessible to the conventional AdS/BCFT model with distinct boundary conditions. We compute the holographic entanglement entropy and find that it exhibits three different phases, one of which breaks the time reflection symmetry. We also construct a wormhole saddle, analogous to a 3d replica wormhole, which connects different boundaries through the AdS bulk. This saddle is present only if the BCFT is non-unitary and is always subdominant compared to the disconnected saddle.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Multiscale modeling of microwave-heated multiphase systems

Modeling of microwave heating of multiphase systems requires resolving the electromagnetic field from the single particle to the entire cavity. We introduce a multiscale methodology for computationally affordable simulations of microwave heating of multiphase systems consisting of one phase dispersed in a continuum phase. The methodology homogenizes the original multiphase system, by taking advantage of the large separation of length scales, to calculate the effective permittivity, effective thermal conductivity, and volumetric power absorbed in each phase. The methodology is rigorously assessed against particle-resolved detailed numerical simulations of model systems. We demonstrate a significant reduction in computational cost while retaining the accuracy of detailed simulations. Lastly, the present methodology enables high throughput exploration of novel multiphase system designs utilizing microwave heating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A new tubular ironless linear induction motor using non-interrupted winding method

The ironless linear induction motor device can be used for any application which requires a large motion span or rotation restrictedly by the ironless feature due to the strong magnetic field environment. One of the possible applications is ITER diagnostics shutters. The tokamak reactor systems have a severe radiation issue during the operation. The traditional Kapton-insulated wires have significantly lower radiation resistance than an expected large radiation dose at ITER Motion Stark Effect (MSE) shutter location. Furthermore, the traditional single-sided linear induction motor winds the wire to make the N-turn pitch coils independently and then connect them in series to make a one-phase winding. Therefore, it is a big challenge to make so many radiation-protection connectors in such a limited space as inside the vacuum vessel of fusion reactors. The approved mineral-insulated kinds of cables need a large bend radius for the end turns, so the traditional single-sided linear motor with two-layer three-phase windings need to be upgraded to the tubular linear motors. The new proposed tubular ironless linear induction motor can not only overcome the large bend radius issue with the mineral-insulated cables but also allow the motor coils wound continuously around the tubular-shaped stator, forward and backward N times to make a N-turn winding for each phase, in order to resolve the radiation protection issue with the winding connection. The 3D transient Maxwell electromagnetic model with a tubular three-phase linear induction motor has been analyzed. Furthermore, this paper will present the detailed design and winding method of ironless linear induction motor actuators, and results of the 3D transient numerical simulation of the actuator performance.

Ironless↗

DOE OSTI2020

Structural Tolerance Factor Approach to Defect-Resistant I 2 -II-IV-X 4 Semiconductor Design

Recent work on quaternary semiconductors Cu 2 BaSn(S,Se) 4 and Ag 2 BaSnSe 4 for photovoltaic and thermoelectric applications, respectively, has shown the promise of exploring the broader family of defect-resistant I 2 -II-IV-X 4 materials (where I, II, and IV refer to the formal oxidation state of the metal cations and X is a chalcogen anion) with tetrahedrally coordinated I/IV cations and larger II cations (i.e., Sr, Ba, Pb, and Eu) for optoelectronic and energy-related applications. Chemical dissimilarity among the II and I/IV atoms represents an important design motivation because it presents a barrier to antisite formation, which otherwise may act as electronically harmful defects. We herein show how all 31 experimentally reported I 2 -II-IV-X 4 examples (with large II cations and tetrahedrally coordinated smaller I/IV cations), which form within five crystal structure types, are structurally linked. Based on these structural similarities, we derive a set of tolerance factors that serve as descriptors for phase stability within this family. Despite common usage in the well-studied perovskite system, Shannon ionic radii are found to be insufficient for predicting metal–chalcogen bond lengths, pointing to the need for experimentally derived correction factors as part of an empirically driven learning approach to structure prediction. Here, we use the tolerance factors as a predictive tool and demonstrate that four new I 2 -II-IV-X 4 compounds, Ag 2 BaSiS 4 , Ag 2 PbSiS 4 , Cu 2 PbGeS 4 , and Cu 2 SrSiS 4 , can be synthesized in correctly predicted phases. One of these compounds, Ag 2 PbSiS 4 , shows potentially promising optoelectronic properties for photovoltaic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Insight into pseudo-film-boiling in supercritical water under simplified interfacial conditions

The focus of this paper is the physics of supercritical water film boiling through the simulation of natural convection of supercritical water in a rectangular cavity. It has been widely believed that above a fluid's critical point, only one phase exists. However, recent research has indicated the existence of distinct gas-like and liquid-like regions separated by the Widom line, which is the locus of the maxima of the specific heat. Along the Widom line, density decreases sixfold, viscosity drops by a factor of two, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film-boiling, denoted here as pseudo-two-phase flow dynamics. When the cavity is heated from the bottom, a pseudo-film of gas-like fluid is formed at the heated wall, and the flow complexity evolves, characterized by the formation of multiple vortices. Results demonstrate the ability of modern conjugate heat transfer computational fluid dynamics to capture the pseudo two-phase regime, with the formation of a pseudo-film at the heated wall. Further, the boiling curve is studied, showing an increase in heat flux with an increase in the temperature differential between the wall and the pseudo-critical temperature. Furthermore, results also show a previously uncharacterized instability, where the convection cells in the cavity oscillate and can flip directions under certain conditions.

Computational fluid dynamics↗

DOE OSTI2022

Fe 1+ y Te x Se1- x : A Delicate and Tunable Majorana Material

Here, we report the observation for the p z electron band and the band inversion in Fe 1 + y Te x Se 1–x with angle-resolved photoemission spectroscopy. Furthermore, we found that excess Fe (y > 0) inhibits the topological band inversion in Fe 1 + y Te x Se 1 – x , which explains the absence of Majorana zero modes in previous reports for Fe 1+y Te x Se 1 – x with excess Fe. Based on our analysis of different amounts of Te doping and excess Fe, we propose a delicate topological phase in this material. Thanks to this delicate phase, one may be able to tune the topological transition via applying lattice strain or carrier doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Pair distribution function analysis of discrete nanomaterials in PDFgui

Pair distribution functions (PDFs) are a leading tool for atomic structure analysis of nanomaterials. However, the most widely used programs for refining atomic structure against PDF data are based on extended crystallographic models, which cannot be applied to discrete, whole nanoparticles. Furthermore, this work describes a straightforward approach to simulate and refine atomistic models of discrete clusters and nanoparticles employing widely used PDF modelling programs such as PDFgui that utilize extended crystallographic models. In this approach, the whole particle to be modelled is contained within an expanded, and otherwise empty, unit cell that is sufficiently large to avoid correlations between atoms in neighbouring unit cells over the r range analyzed. The PDF of the particle is simulated as a composite using two conventional `phases': one that calculates the atom–atom correlations and one that approximates the local number density. This approach is first validated for large nanoparticles that are well modelled by a conventional shape factor model, and then applied to simulate the PDF of discrete particles and low-dimensional materials (graphene and MXene) and to model the experimental PDF data for single-layer FeS nanosheets. A comparison of this approach with the DiffPy-CMI program, which calculates the PDF of discrete species, shows that the composite modelling approach is equally or more accurate. Example input files for implementing this approach within PDFgui and TOPAS, and recommendations for selecting model parameters for reliable application of this refinement strategy, are provided.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The Influence of Anomalous Biomass Emissions on ENSO in CESM2

Abstract The influence of biomass burning (BB) aerosols arising from wildfires and agricultural fires on the transient coupled evolution of El Niño–Southern Oscillation (ENSO) is explored in Community Earth System Model, version 2 (CESM2). For both El Niño and La Niña, two 20-member ensembles are generated from initial states that are predisposed to evolve into ENSO events. For each ENSO phase, one ensemble is forced with the observed BB emissions during satellite-era ENSO events while the other is forced with a climatological annual cycle, with the responses to anomalous BB emissions estimated from interensemble differences. It is found that the regional responses to anomalous BB emissions occur mainly during boreal fall, which is also the time of the climatological seasonal maximum in emissions. Transient responses are identified in precipitation, clouds, and radiation in both the tropics and extratropics. At the onset of El Niño, these include increased precipitation in the northern branch of the intertropical convergence zone (ITCZ) and an enhancement of cloud albedo and amount across the Maritime Continent and eastern subtropical Pacific Ocean. Additional responses are identified through the course of El Niño and successive La Niña events, the net effect of which is to strengthen sea surface temperature (SST) anomalies in the eastern Pacific Ocean during El Niño and warm the tropical Pacific Ocean during La Niña. These responses improve the simulation of ENSO power, diversity, and asymmetry in CESM2. Significance Statement Biomass burning emissions from both wildfires and agricultural fires during ENSO act as a climate feedback, as they are both driven by fire weather anomalies tied to ENSO and influence clouds, radiation, and precipitation on a global scale. While the largest biomass burning (BB) emissions emanate mainly from Indonesia, other regions also exhibit systematic responses. When simulated in CESM2, the emissions collectively impact the flows of energy across the tropical Pacific Ocean in a spatially and temporally complex fashion, with the net effect of improving CESM2’s simulation of ENSO events.

Fasullo, John T. [National Center for Atmospheric ↗

DOE OSTI2021

Ultraclean hybrid poplar lignins via liquid–liquid fractionation using ethanol–water solutions

As recovered from the byproducts stream of a cellulosic ethanol biorefinery, the renewable biopolymer lignin is too impure and polydisperse for many proposed applications. By mixing a hybrid poplar lignin with hot ethanol–water solutions, two liquid phases, one polymer-rich and one solvent-rich, are created. This liquid–liquid equilibrium phenomenon was used to generate solvated (and thus liquefied) lignin fractions of controlled molecular weight for which the impurities analyses for sugars and ash were near or below the limits of detection. Furthermore, those carbohydrates and metals impurities end up highly concentrated in a single process stream also having potential value.

09 BIOMASS FUELS↗

DOE OSTI2024

CFT and lattice correlators near an RG domain wall between minimal models

Conformal interfaces separating two conformal field theories (CFTs) provide maps between different CFTs, and naturally exist in nature as domain walls between different phases. One particularly interesting construction of a conformal interface is the renormalization group (RG) domain wall between CFTs. For a given Virasoro minimal model \mathcal{M}_{k+3,k+2} ℳ k + 3 , k + 2 , an RG domain wall can be generated by a specific deformation which triggers an RG flow towards its adjacent Virasoro minimal model \mathcal{M}_{k+2,k+1} ℳ k + 2 , k + 1 with the deformation turned on over part of the space. An algebraic construction of this domain wall was proposed by Gaiotto in [J. High Energy Phys. 12, 103 (2012)]. In this paper, we will provide a study of this RG domain wall for the minimal case k=2 k = 2 , which can be thought of as a nonperturbative check of the construction. In this case the wall is separating the Tricritical Ising Model (TIM) CFT and the Ising Model (IM) CFT. We will check the analytical results of correlation functions from the RG brane construction with the numerical density matrix renormalization group (DMRG) calculation using a lattice model proposed in [arXiv.1206.1332, Science 344, 280 (2014)], and find a perfect agreement. We comment on possible experimental realizations of this RG domain wall.

Cogburn, Cameron V.↗