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DOE OSTI2023

Ferroelectric Domain Wall Engineering Enables Thermal Modulation in PMN–PT Single Crystals

Acting like thermal resistances, ferroelectric domain walls can be manipulated to realize dynamic modulation of thermal conductivity ( k ), which is essential for developing novel phononic circuits. Despite the interest, little attention has been paid to achieving room-temperature thermal modulation in bulk materials due to challenges in obtaining a high thermal conductivity switching ratio ( k high / k low ), particularly in commercially viable materials. Here, room-temperature thermal modulation in 2.5 mm-thick Pb(Mg 1/3 Nb 2/3 )O 3 – x PbTiO 3 (PMN– x PT) single crystals is demonstrated. With the use of advanced poling conditions, assisted by the systematic study on composition and orientation dependence of PMN– x PT, a range of thermal conductivity switching ratios with a maximum of ≈1.27 is observed. Further, simultaneous measurements of piezoelectric coefficient (d 33 ) to characterize the poling state, domain wall density using polarized light microscopy (PLM), and birefringence change using quantitative PLM reveal that compared to the unpoled state, the domain wall density at intermediate poling states (0< d 33 33,max ) is lower due to the enlargement in domain size. At optimized poling conditions (d 33,max ), the domain sizes show increased inhomogeneity that leads to enhancement in the domain wall density. This work highlights the potential of commercially available PMN– x PT single crystals among other relaxor-ferroelectrics for achieving temperature control in solid-state devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Axion domain walls, small instantons, and non-invertible symmetry breaking

Non-invertible global symmetry often predicts degeneracy in axion potentials and carries important information about the global form of the gauge group. When these symmetries are spontaneously broken they can lead to the formation of stable axion domain wall networks which support topological degrees of freedom on their worldvolume. Such non-invertible symmetries can be broken by embedding into appropriate larger UV gauge groups where small instanton contributions lift the vacuum degeneracy, and provide a possible solution to the domain wall problem. We explain these ideas in simple illustrative examples and then apply them to the Standard Model, whose gauge algebra and matter content are consistent with several possible global structures. Each possible global structure leads to different selection rules on the axion couplings, and various UV completions of the Standard Model lead to more specific relations. As a proof of principle, we also present an example of a UV embedding of the Standard Model which can solve the axion domain wall problem. The formation and annihilation of the long-lived axion domain walls can lead to observables, such as gravitational wave signals. Observing such signals, in combination with the axion coupling measurements, can provide valuable insight into the global structure of the Standard Model, as well as its UV completion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Robotically Assisted Sonic Therapy (RAST) for Noninvasive Hepatic Ablation in a Porcine Model: Mitigation of Body Wall Damage with a Modified Pulse Sequence

Purpose: Robotically assisted sonic therapy (RAST) is a nonthermal, noninvasive ablation method based on histotripsy. Prior animal studies have demonstrated the ability to create hepatic ablation zones at the focal point of an ultrasound therapy transducer; however, these treatments resulted in thermal damage to the body wall within the path of ultrasound energy delivery. The purpose of this study was to evaluate the efficacy and safety of a pulse sequence intended to mitigate prefocal body wall injury. Materials and Methods: Healthy swine (n = 6) underwent hepatic RAST (VortxRx software version 1.0.1.3, HistoSonics, Ann Arbor MI) in the right hepatic lobe. A 3.0 cm spherical ablation zone was prescribed for each. Following treatment, animals underwent MRI which was utilized for ablation zone measurement, evaluation of prefocal injury, and assessment of complications. Each animal was euthanized, underwent necropsy, and the tissue was processed for histopathologic analysis of the ablation zone and any other sites concerning for injury. Results: No prefocal injury was identified by MRI or necropsy in the body wall or tissues overlying the liver. Ablation zones demonstrated uniform cell destruction, were nearly spherical (sphericity index = 0.988), and corresponded closely to the prescribed size (3.0 × 3.1 × 3.4 cm, p = 0.70, 0.36, and 0.01, respectively). Ablation zones were associated with portal vein (n = 3, one occlusive) and hepatic vein thrombosis (n = 4, one occlusive); however, bile ducts remained patent within ablation zones (n = 2). Conclusions: Hepatic RAST performed with a modified ultrasound pulse sequence in a porcine model can mitigate prefocal body wall injuries while maintaining treatment efficacy. Further study of hepatic RAST appears warranted, particularly in tumor models.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

Visualizing plant cell wall changes proves the superiority of hydrochloric acid over sulfuric acid catalyzed γ-valerolactone pretreatment

Thermochemical pretreatment is one of the key steps to process lignocellulosic biomass for production of biofuels and biomaterials. γ-valerolactone (GVL) has been used as a green and renewable solvent to efficiently dissolve lignin under acidic conditions and enhance subsequent enzyme digestibility. Further improvement is still required to lower the pretreatment temperature in order to reduce sugar degradation and irreversible lignin condensation, as well as the capital cost. In this study, we compared the use of HCl and H 2 SO 4 as catalysts during GVL pretreatment, and found the performance of GVL-HCl at 100 °C was comparable to that of GVL-H 2 SO 4 at 120 °C in terms of xylan and lignin removal and enzyme digestibility. We further monitored the lignin removal and cellulose accessibility in the cell walls at different pretreatment time points by imaging the changes in lignin auto-fluorescence and in CtCBM3-GFP binding with confocal laser scanning microscopy (CLSM), respectively. We found GVL-HCl pretreatment at a relative low temperature (100 °C) could rapidly remove lignin in the compound middle lamella and cell corner areas, which concurred with the increase of CtCBM3-GFP binding in these areas. Real-time imaging of cell wall degradation by cellulases further revealed that the secondary cell walls could be digested from both cell lumen and CML sides, and eventually fully deconstructed within 24 h. Furthermore, our results provide new insight into the effects of chloride anions on plant cell wall structure during GVL pretreatment, and offer potential routes to further optimize and enhance the efficiency of GVL-based pretreatment.

09 BIOMASS FUELS↗

DOE OSTI2018

A novel numerical treatment of the near-wall regions in the k – ω class of RANS models

In this study, we discuss a novel approach to modeling the near-wall region in the class of k – ω to models. The proposed methodology obviates the need for ad hoc boundary conditions of to omega on the wall as typically required in the k – ω model. The primary motivation of this work is to provide a formulation equivalent to the standard k – ω to and k – ω to SST models, but which at the same time overcomes their limitations in the context of their implementation in high-order methods. This is achieved by subtracting the asymptotically known singular behavior of omega at walls. Imposing a grid-dependent value of omega at walls in high-order codes is not straightforward as is demonstrated below and it causes instability as well as accuracy issues. The mathematical formulation of the two novel approaches, termed as the "regularized k – ω model" and the "regularized k – ω OJ SST model", is discussed in detail. A consistency and verification study for these two approaches is performed by proving that the regularized models recover the results of the standard models in various canonical problems, such as turbulent channel and pipe flows, and a systematic investigation of convergence, using both p- (polynomial order) as well as h- (grid) refinement is reported. Furthermore, comparisons highlighting the performance of the proposed methods in more complex configurations such as flow over a backward facing step and the turbulent mixing of fluid streams of different temperatures in a T-junction are also presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

A parametric finite element study for determining burst strength of thin and thick-walled pressure vessels

To accurately predict the burst strength of both thin and thick-walled pressure vessels (PVs), a parametric study of PV burst strength was performed for a wide range of vessel geometries and materials using elastic-plastic finite element analysis (FEA). A valid FEA model was established through a detailed study of 2D versus 3D FEA models, the critical stress failure criterion versus the limit load criteria, and the thick-wall effect on the FEA simulations. Here, the results show that the stresses and strains at the mean diameter, rather than outside diameter, determines a more accurate burst strength for both thin and thick-walled PVs. On this basis, a parametrized FEA script using the ABAQUS Python application programming interface (API) was used to create a large database of PV burst strengths for a variety of vessel geometries and materials, demonstrating that Python scripting is a powerful technique for performing parametric studies or generating large databases. From the FEA results, using the regression method, a new burst pressure model was developed as a function of the vessel geometry (D/t ratio) and material properties (UTS and n). As validated by a large number of full-scale burst test data, the proposed burst model can very accurately predict the burst strength for both thin and thick-walled PVs.

42 ENGINEERING↗

DOE OSTI2021

An Atom Probe Tomography Study of the Through Wall Attenuation Effect on Cu-rich Precipitate Formation in a Reactor Pressure Vessel Steel

In this study, high-Cu weld material harvested from an ex service reactor pressure vessel (RPV) steel from Unit 1 of the decommissioned Zion Nuclear Generating Station has been characterized using atom probe tomography. Samples taken from 4 different positions through the thicknesses of the pressure vessel wall from the water-side to the air-side were characterized, along with an unirradiated baseline material. In the baseline material, no precipitates were found and the Cu was observed to be fully in solid solution; however, scanning transmission electron microscopy combined with energy dispersive spectroscopy (STEM-EDS) revealed the presence of ϵ -Cu that form during processing of the material and results in the concomitant decrease of matrix Cu. Following irradiation, a high number density of nano-scale Cu-rich precipitates (CRPs) were observed, uniformly distributed throughout the matrix. The Cu content within the CRPs was found to be ~30-35 at.% regardless of location in the wall. No statistically significant variation in the compositions, mean radius, number density, or volume fraction as a function of location within the wall was observed. The measured matrix Cu level excluding CRPs contribution was found to be ~90 appm higher than the solubility limit suggesting that further nucleation and growth of the CRPs under continued operations would have occurred. These results clearly demonstrate that the neutron energy attenuation has no significant effect on the precipitation kinetics of CRPs regardless of location in the wall in high-Cu RPV steels under irradiation.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Effects of hydrogen adsorption on the properties of double wall BN and (BN){sub x}C{sub y} nanotubes

In the present contribution, we apply first-principles calculations, based on the density functional theory, to study the effects of hydrogen adsorption on the structural and electronic properties of boron nitride and hybrid carbon–boron nitride double wall nanotubes. The results demonstrate that the hydrogen decoration induces significant structural deformation and an appreciable reduction in the gap energy. When the number of hydrogen atoms introduced on the outer wall is increased, desorption of hydrogen pairs are observed. The calculations indicate that each adsorbed hydrogen atom induces a structural deformation with an energetic cost of about 68 meV/atom. It is also found that the introduction of hydrogen atoms can be applied as an efficient tool for tuning the electronic properties of such structures. - Graphical abstract: Localized density of states of a hydrogenated double wall boron nitride nanotube. Some hydrogen pairs are desorbed, forming H{sub 2} molecules. - Highlights: • Hydrogenation induces structural deformation and reduction in the gap energy. • Each H atom induces a deformation with an energetic cost of about 68 meV/atom. • In some cases, desorption of H pairs from the outer wall is observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Wall-resolved spectral cascade-transport turbulence model

A spectral cascade-transport model has been developed and applied to turbulent channel flows (Reτ= 550, 950, and 2000 based on friction velocity, uτ ; or ReδΜ= 8,500; 14,800 and 31,000, based on the mean velocity and channel half-width). This model is an extension of a spectral model previously developed for homogeneous single and two-phase decay of isotropic turbulence and uniform shear flows; and a spectral turbulence model for wall-bounded flows without resolving the boundary layer. Data from direct numerical simulation (DNS) of turbulent channel flow was used to help develop this model and to assess its performance in the 1D direction across the channel width. The resultant spectral model is capable of predicting the mean velocity, turbulent kinetic energy and energy spectrum distributions for single-phase wall-bounded flows all the way to the wall, where the model source terms have been developed to account for the wall influence. We implemented the model into the 3D multiphase CFD code NPHASE-CMFD and the latest results are within reasonable error of the 1D predictions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Heat transfer coefficients of moving particle beds from flow-dependent thermal conductivity and near-wall resistance

Accurate determination of heat transfer coefficients for flowing packed particle beds is essential to the design of particle heat exchangers and other thermal and thermochemical equipment. While such dense granular flows mostly fall into the well-known plug-flow regime, the discrete nature of granular materials alters the thermal transport processes in both the near-wall and bulk regions of flowing particle beds from their stationary counterparts. As a result, heat transfer correlations based on the stationary particle bed thermal conductivity could be inadequate for flowing particles in a heat exchanger. Most earlier works have achieved a reasonable agreement with experiments by treating granular heat transfer media as a plug-flow continuum with a near-wall thermal resistance in series. However, the thermal conductivity values of the continuum were often obtained from measurements on stationary beds owing to the difficulty of flowing bed measurements. In this work, it was found that the properties of a stationary bed are highly sensitive to the method of particle packing and there is a decrease in the particle bed thermal conductivity and increase in the near-wall thermal resistance, measured as an effective air gap thickness, on the onset of particle flow. These variations in thermal conductivity of stationary and flowing particle beds can lead to errors in heat transfer coefficient calculations. Therefore, the heat transfer coefficients for granular flows were calculated using experimentally determined flowing particle bed thermal conductivity and near-wall air gap for ceramic particles – CARBO CP 40/100 (mean diameter = 275 µm), HSP 40/70 (404 µm) and HSP 16/30 (956 µm); at velocities of 5–15 mm·s –1 ; and temperatures of 300–650 °C. The thermal conductivity and air gap values for CP 40/100 and HSP 40/70 were further used to calculate heat transfer coefficients across different particle bed temperatures and velocities for different parallel-plate heat exchanger dimensions. Furthermore, these calculations, which show good agreement with measured HTC values reported in literature, can be used as a guide for heat exchanger designs. Graphical abstract

14 SOLAR ENERGY↗

DOE OSTI2026

Modulation induced by very-large-scale motions on the inclination angle of wall-attached eddies: an atmospheric surface layer experiment

The forward leaning inclination angle, 𝛾, of coherent turbulent structures is a well-known feature of wall-bounded turbulent flows. Although invariant across friction Reynolds numbers within the range 𝑅𝑒 𝜏 =10 3 −10 6 , 𝛾 can vary significantly across turbulent scales within a high-Reynolds-number flow. Very-large-scale motions (VLSMs) are known to induce significant changes in the instantaneous shear profile, which is a conditioning event that could trigger variability in the inclination angle of smaller coherent turbulent structures. Although this aspect has been extensively studied via numerical and laboratory experiments, few studies have explored this feature for a very-high-Reynolds-number atmospheric flow. In this work, the inclination angle of turbulent structures within the atmospheric surface layer at a very high Reynolds number (𝑅𝑒 𝜏 =7.9 ×10 5 ) is investigated by deploying a scanning Doppler light detection and ranging and a super large particle image velocimetry (SLPIV) apparatus. The inclination angle of wall-attached eddies is inferred either from the two-point correlation of streamwise velocity (𝛾 =41.1∘) or with a scale-dependent approach through the spectral linear stochastic estimator (SLSE). The SLSE (and, thus, the scale-dependent inclination angle) is conditionally evaluated based on the high- and low-momentum events induced by VLSMs, both in the streamwise (𝑢′𝑉𝐿𝑆𝑀) and in the vertical (𝑤′ 𝑉𝐿𝑆𝑀) velocity components. As a result, lower inclination angles (𝛾 =30° −50°) are found for 𝑢$^{'}_{VLSM}$ >0 (𝑤$^{'}_{VLSM}$ <0), while higher values (50° −85°) are ascribed to 𝑢$^{'}_{VLSM}$ <0 (𝑤$^{'}_{VLSM}$ >0). This result emphasises the primary role that VLSMs play in shaping the wall-attached eddy geometry, which, in turn, is crucial to determine the Reynolds stress balance within the wall-attached eddy range.

42 ENGINEERING↗

DOE OSTI2017

Facile Synthesis of Ru-Based Octahedral Nanocages with Ultrathin Walls in a Face-Centered Cubic Structure

Noble-metal nanocages with ultrathin (less than 2 nm) walls and well-defined facets have received great interest owing to their remarkable utilization efficiency of atoms and facet-dependent catalytic activities toward various reactions. Here, we report the synthesis of Ru-based octahedral nanocages covered by {111} facets, together with ultrathin walls in a face-centered cubic (fcc) structure rather than the hexagonal close-packed (hcp) of bulk Ru. The involvement of slow injection for the Ru(III) precursor, the introduction of KBr, and the use of elevated temperature were all instrumental to the formation of Pd@Ru core–shell octahedra with a conformal, uniform shell and a smooth surface. The {111} facets were well preserved during the selective removal of the Pd cores via wet etching, even when the Ru walls were only five atomic layers in thickness. Through in situ XRD, we demonstrated that the fcc structure of the Ru nanocages was stable up to 300 °C. We also used first-principles, self-consistent density functional theory calculations to study the adsorption and dissociation of N2 as a means to predict the catalytic performance toward ammonia synthesis. Our results suggested that the small proportions of Pd atoms left behind in the walls during etching could play a key role in stabilizing the adsorption of N2 as well as in reducing the activation energy barrier to N2 dissociation.

Zhao, Ming↗

DOE OSTI2025

Imaging Domain Walls in van der Waals Ferroelectrics Using Tip-Enhanced Second Harmonic Generation

van der Waals ferroelectrics have captured significant interest for applications in novel memory and neuromorphic computing devices. Within these materials, interfaces between regions of different ferroelectric polarizations (i.e., domain walls) exhibit distinctive behaviors. Characterization of these behaviors remains a challenge, as domain wall thickness resides at the nanoscale. Using tip-enhanced second harmonic generation (TESHG), we demonstrate nanoscale imaging of domain walls in 2D ferroelectric α-In 2 Se 3 . With a narrow-band near-IR laser, we take advantage of high-wavelength, off-resonant signal enhancement to generate robust and reproducible TESHG. In conclusion, a 16 nm spatial resolution is achieved, and we identify spectral features suggesting that nonlocal effects from domain walls persist nanometers into adjacent domains.

Mantilla, Alexander B. C. [Washington State Univ.,↗

DOE OSTI2025

Multiscale Mechanical Characterization of Mineral-Reinforced Wood Cell Walls

Studying the multiscale mechanics of bio-based composites offers unique perspectives on underlying structure–property relations. Cellular materials, such as wood, are highly organized, hierarchical assemblies of load-bearing structural elements that respond to mechanical stimuli at the microscopic, mesoscopic and macroscopic scale. In this study, we modified oak wood with nanocrystalline ferrihydrite, a widespread ferric oxyhydroxide mineral, and characterized the resulting mechanical properties of the composite at various levels of organization. Ferrihydrite nanoparticles were deposited inside the wood cell wall by an in situ chemical reaction, resulting in increased stiffness and hardness of the functionalized secondary cell wall, as evidenced by region-specific nanoindentation tests under an electron microscope. Chemically modified and pristine wood samples were characterized by using atomic force microscopy in the bimodal frequency modulation mode, which produced topographical images from the cellular ultrastructure with high lateral resolution and localized nanomechanical information across distinct cell wall layers. In conclusion, despite mineral reinforcement at the cell wall level, the macroscopic fracture behavior examined through three-point flexural testing remained unchanged upon modification, as cell–cell adhesion could be impaired by harsh chemical conditions.

Cells↗

DOE OSTI2026

Inverse Mapping of the Collision Kernel and Wall Flux Scaling in a Tall Convection‐Cloud Chamber Using Local Sensors and Knowledge‐Informed Deep Learning

Droplet collision–coalescence is a crucial process in cloud physics, but accurately representing this process under different dynamical conditions remains challenging. A proposed future convective‐cloud chamber aims to investigate this key process, but the method for observing it remains unclear, even though it is theoretically established that collision‐coalescence will occur. This study serves as a proof‐of‐concept demonstration of how knowledge‐informed deep learning, combined with measurement data from local sensors in the chamber, can be used to estimate the collision kernels, which determine how the droplet size distribution evolves during collision‐coalescence. In addition to estimating the collision kernel, we also address wall fluxes, another uncertain but important process that acts as a source of heat and moisture in the chamber. Ensemble runs of large‐eddy simulations are conducted by scaling the wall fluxes and the collision kernel, while the measured flow and cloud properties are used as inputs for a neural network. Results indicate that this approach successfully maps the scaling of wall fluxes and the collision kernel with biases of approximately 1% or less relative to the range of the target data. This proof‐of‐concept lays the groundwork for future applications; when the real measurements are available, real sensor data combined with the trained model presented in this work will enable estimation of the actual wall fluxes and collision kernel.

cloud chamber↗

DOE OSTI2017

Out-of-plane chiral domain wall spin-structures in ultrathin in-plane magnets

Chiral spin textures in ultrathin films, such as skyrmions or chiral domain walls, are believed to offer large performance advantages in the development of novel spintronics technologies. While in-plane magnetized films have been studied extensively as media for current- and field-driven domain wall dynamics with applications in memory or logic devices, the stabilization of chiral spin textures in in-plane magnetized films has remained rare. Here we report a phase of spin structures in an in-plane magnetized ultrathin film system where out-of-plane spin orientations within domain walls are stable. Moreover, while domain walls in in-plane films are generally expected to be non-chiral, we show that right-handed spin rotations are strongly favoured in this system, due to the presence of the interfacial Dzyaloshinskii-Moriya interaction. These results constitute a platform to explore unconventional spin dynamics and topological phenomena that may enable high-performance in-plane spin-orbitronics devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Structural adaptation of fungal cell wall in hypersaline environment

Abstract Halophilic fungi thrive in hypersaline habitats and face a range of extreme conditions. These fungal species have gained considerable attention due to their potential applications in harsh industrial processes, such as bioremediation and fermentation under unfavorable conditions of hypersalinity, low water activity, and extreme pH. However, the role of the cell wall in surviving these environmental conditions remains unclear. Here we employ solid-state NMR spectroscopy to compare the cell wall architecture of Aspergillus sydowii across salinity gradients. Analyses of intact cells reveal that A. sydowii cell walls contain a rigid core comprising chitin, β-glucan, and chitosan, shielded by a surface shell composed of galactomannan and galactosaminogalactan. When exposed to hypersaline conditions, A. sydowii enhances chitin biosynthesis and incorporates α-glucan to create thick, stiff, and hydrophobic cell walls. Such structural rearrangements enable the fungus to adapt to both hypersaline and salt-deprived conditions, providing a robust mechanism for withstanding external stress. These molecular principles can aid in the optimization of halophilic strains for biotechnology applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Application of a long short-term memory for deconvoluting conductance contributions at charged ferroelectric domain walls

Ferroelectric domain walls are promising quasi-2D structures that can be leveraged for miniaturization of electronics components and new mechanisms to control electronic signals at the nanoscale. Despite the significant progress in experiment and theory, however, most investigations on ferroelectric domain walls are still on a fundamental level, and reliable characterization of emergent transport phenomena remains a challenging task. Here, we apply a neural-network-based approach to regularize local I ( V )-spectroscopy measurements and improve the information extraction, using data recorded at charged domain walls in hexagonal (Er 0.99 ,Zr 0.01 )MnO 3 as an instructive example. Using a sparse long short-term memory autoencoder, we disentangle competing conductivity signals both spatially and as a function of voltage, facilitating a less biased, unconstrained and more accurate analysis compared to a standard evaluation of conductance maps. The neural-network-based analysis allows us to isolate extrinsic signals that relate to the tip-sample contact and separating them from the intrinsic transport behavior associated with the ferroelectric domain walls in (Er 0.99 ,Zr 0.01 )MnO 3 . Our work expands machine-learning-assisted scanning probe microscopy studies into the realm of local conductance measurements, improving the extraction of physical conduction mechanisms and separation of interfering current signals.

36 MATERIALS SCIENCE↗