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DOE OSTI2019

Nondestructive Evaluation of Concrete Specimens Representative of Nuclear Power Plants Containing Known Defects

Many known defects that develop in concrete over time threaten the safety and security of the infrastructure in nuclear power plants (NPPs). These defects also exist in other concrete infrastructures, but the harsher nuclear environment adds significant difficulty to their detection and correction. To monitor the structural health of a concrete facility, coring and other destructive testing methods are typically employed, but this is not the ideal solution for NPP concrete infrastructure. Developing a reliable nondestructive evaluation (NDE) method to evaluate the damage in these structures will greatly improve the long-term operation and safety of NPPs. The University of Tennessee, in collaboration with Oak Ridge National Laboratory, developed a large-scale experiment to study one known defect due to the reaction between hydroxyl ions of the alkalis in cement paste and the siliceous minerals present in some aggregates known as alkali-silica reactions (ASRs). Alkali-silica gel forms and swells due to its hygroscopic characteristic, causing cracking and material failure. This paper discusses the NDE measurements performed on the large concrete specimens and the reconstructed images from these measurements.

Ezell, N Dianne↗

DOE OSTI2023

Encoding multistate charge order and chirality in endotaxial heterostructures

Abstract High-density phase change memory (PCM) storage is proposed for materials with multiple intermediate resistance states, which have been observed in 1 T -TaS 2 due to charge density wave (CDW) phase transitions. However, the metastability responsible for this behavior makes the presence of multistate switching unpredictable in TaS 2 devices. Here, we demonstrate the fabrication of nanothick verti-lateral H -TaS 2 /1 T -TaS 2 heterostructures in which the number of endotaxial metallic H -TaS 2 monolayers dictates the number of resistance transitions in 1 T -TaS 2 lamellae near room temperature. Further, we also observe optically active heterochirality in the CDW superlattice structure, which is modulated in concert with the resistivity steps, and we show how strain engineering can be used to nucleate these polytype conversions. This work positions the principle of endotaxial heterostructures as a promising conceptual framework for reliable, non-volatile, and multi-level switching of structure, chirality, and resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Aeroelastic Analysis Using Deforming Cartesian Grids

Ongoing work in air-vehicle design illustrates the potential of advanced concepts to provide significant improvements in efficiency; but with their incorporation of lightweight flexible structures, such configurations may require active control systems to ensure reliability and safety. However, many contemporary analysis methods are inefficient for aeroelastic analysis and design of such configurations. This paper describes the development of a new approach that automates the geometry setup, mesh generation, and assembly of fluid–structural coupling interfaces to enable efficient aeroelastic and aeroservoelastic analysis of advanced concepts. The core elements for this approach are a cut-cell Cartesian grid-based computational fluid dynamics solver, a nonlinear beam element structural model, a conservative fluid–structural interface treatment, and the formulation and implementation of a new deforming grid capability within the cut-cell Cartesian grid solver. In this paper, emphasis is on this latter component with detailed description given of the mesh motion strategy, evaluation of fluxes and structural loads at the surface, and computation of geometrical properties such as cell volume, directed face areas, centroids, and motion-induced fluxes for deforming Cartesian grids required to advance the flow states. Aeroelastic simulations exercising the capability show favorable agreement with data and predictions in the literature for subsonic and supersonic applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Electronic Band Structure of a Superconducting Nickelate Probed by the Seebeck Coefficient in the Disordered Limit

Superconducting nickelates are a new family of strongly correlated electron materials with a phase diagram closely resembling that of superconducting cuprates. While analogy with the cuprates is natural, very little is known about the metallic state of the nickelates, making these comparisons difficult. We probe the electronic dispersion of thin-film superconducting five-layer ( n = 5 ) and metallic three-layer ( n = 3 ) nickelates by measuring the Seebeck coefficient S . We find a temperature-independent and negative S / T for both n = 5 and n = 3 nickelates. These results are in stark contrast to the strongly temperature-dependent S / T measured at similar electron filling in the cuprate La 1.36 Nd 0.4 Sr 0.24 CuO 4 . The electronic structure calculated from density-functional theory can reproduce the temperature dependence, sign, and amplitude of S / T in the nickelates using Boltzmann transport theory. This demonstrates that the electronic structure obtained from first-principles calculations provides a reliable description of the fermiology of superconducting nickelates and suggests that, despite indications of strong electronic correlations, there are well-defined quasiparticles in the metallic state. Finally, we explain the differences in the Seebeck coefficient between nickelates and cuprates as originating in strong dissimilarities in impurity concentrations. Our study demonstrates that the high elastic scattering limit of the Seebeck coefficient reflects only the underlying band structure of a metal, analogous to the high magnetic field limit of the Hall coefficient. This opens a new avenue for Seebeck measurements to probe the electronic band structures of relatively disordered quantum materials. Published by the American Physical Society 2024

Grissonnanche, G. (ORCID:0000000251153125)↗

DOE OSTI2023

Complete Performance Comparison Between the Optimized Image Construction Algorithm (U-MBIR) and the Existing Reconstruction Algorithm for Detecting Defects and Damage in Concrete

Reinforced concrete (RC) is a composite material subjected to mechanical, thermal, and chemical loads throughout its service life. Because of these external stressors and the susceptibility of RC structural members to shrinkage and microcracking, the material degrades throughout its life cycle. This deterioration can lead to a decrease in member capacity and, ultimately, poses a threat to the structural integrity. Thus, it is crucial that the damage caused by aging and degradation be monitored and assessed at regular intervals throughout the material’s service life. Since coring of the material is typically not feasible for in-service structural systems, non-destructive evaluation (NDE) methodologies are used to assess remaining structural capacity. NDE methods enable surface and subsurface examination without damaging or degrading the medium. Moreover, RC is a critical component of nuclear power plants; thus, its safety and reliability must be thoroughly examined throughout the life cycle of the structural system. Ultrasonic measurements have been an industry standard for both surface and subsurface inspections. To this end, Oak Ridge National Laboratory (ORNL) has researched and developed advanced image reconstruction algorithms to capture internal damage. The results and discussion presented herein summarize the current state of the ultrasonic model–based iterative reconstruction (U-MBIR) algorithm developed at ORNL. More specifically, this report presents a comparison between reconstruction images produced via a widely employed ultrasonic NDE technique—the synthetic aperture focusing technique (SAFT)—and the ORNL-developed U-MBIR algorithm. These NDE methodologies are demonstrated using ultrasonic data collected from four concrete specimens. Overall, the U-MBIR algorithm eliminates artifacts and noise that are typically present within the SAFT reconstructions, and it shows defects and anomalies more clearly than the SAFT images. In conclusion, this algorithm is suitable for identifying concrete defects, although more improvements and optimization could be done to better define internal defects.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Main bearing response in a waked 15-MW floating wind turbine in below-rated conditions

Increased wind turbine size raises unknowns related to structural flexibility. Moreover, moving to deeper waters, component reliability becomes more critical. This work investigates main bearing response dependence on drivetrain flexibility and wake impingement in a two-turbine wind farm. A 15-MW floating direct-drive turbine is considered. Large eddy simulations (LES) are employed to model neutral, stable and unstable atmospheric conditions at below-rated mean wind speed, while the engineering codes OpenFAST and FAST.Farm simulate turbine and wake behavior. Results indicate significant sensitivities in fatigue estimates to lateral distance between the upstream and downstream turbine. The trends are most substantial in stable conditions, where the waked downwind main bearing sees twice the fatigue damage estimates of the upstream turbine for one position and 50% for another. Main bearing fatigue sensitivity to drivetrain flexibility is minor, while properly including generator rotor inertia loads is important for the axial forces of the locating (axially fixed) bearing, especially in stable conditions.

17 WIND ENERGY↗

DOE OSTI2019

A review of computational modeling techniques in study and design of shape memory ceramics

Shape memory ceramics are a unique family of shape memory materials with a wide variety of applications, such as ultra-high energy dissipation and high-temperature actuation. Along with significant progress in the experimental study of zirconia-based shape memory ceramics in recent years, computational simulations have exhibited powerful capabilities in revealing nano/microstructure-dependent deformation and failure mechanisms in these materials. In this work, we review the recent progress in understanding the phase transformation behavior in shape memory ceramics, focusing on computational modeling of zirconia-based ceramics. Electronic structure calculations have provided new data on the phase stability and surface properties of shape memory ceramics. At the nanometer length scale, molecular dynamics simulations have captured fundamental information about martensitic phase transformation and the effects of grain boundaries and defects on mechanical response of bi- and polycrystalline zirconia-based ceramics. At the micrometer length scale, advanced phase-field models have shown the ability to predict morphological evolution of microstructures and the corresponding mechanical responses in good agreement with experimental observations. Despite the recent multiscale computational advancements, further developments are required to establish processing-structure-property-performance relations that will lead to reliable and practical strategies for designing zirconia-based (or other) ceramics with improved and sustained shape memory responses. This article critically reviews current computational modeling techniques and provides an outlook for the study and design of the next generation of shape memory ceramics.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Cellulases: ambiguous nonhomologous enzymes in a genomic perspective

The key material for bioethanol production is cellulose, which is one of the main components of the plant cell wall. Enzymatic depolymerization of cellulose is an essential step in bioethanol production, and can be accomplished by fungal and bacterial cellulases. Most of the biochemically characterized bacterial cellulases come from only a few cellulose-degrading bacteria, thus limiting our knowledge of a range of cellulolytic activities that exist in nature. The recent explosion of genomic data offers a unique opportunity to search for novel cellulolytic activities; however, the absence of clear understanding of structural and functional features that are important for reliable computational identification of cellulases precludes their exploration in the genomic datasets. Here, we explore the diversity of cellulases and propose a genomic approach to overcome this bottleneck.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Challenges of conventional iterative all-atom and coarse-grained multiscale molecular dynamics

In this work, we evaluate the biomolecular dynamics behaviors when conventionally iterating between all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations over multiple cycles. We implemented the workflow to iterate between AA and CG in OpenMM, namely the iterative multiscale MD (iMMD) simulation workflow. In particular, we aim to identify practical applications for iterating between AA and CG simulations in a conventional manner without any constraints or model modifications. We evaluate the iMMD workflow on four representative systems, spanning folding of two soluble proteins and protein-protein as well as protein-lipid interactions of two membrane proteins. We observe that iteration between AA and CG representations could help the soluble proteins exit undesirable metastable states to fold, resulting from random protein structural distortions due to cycling. Consequently, the most reliable use of iterative AA and CG simulations appears to be to accelerating complex lipid mixing for membrane-bound protein systems rather than sampling protein conformational space. Our work explores the practical usages and limitations for iterative AA and CG simulations using readily available AA and CG force fields. The evaluated iMMD workflow in OpenMM is made available at https://github.com/lanl/iMMD.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Detection and characterization of nanoparticles in suspension at low concentrations using the X-ray total scattering pair distribution function technique

Difference atomic pair distribution function methods have been applied to detect and characterize nanoparticles suspended in a solvent at very dilute concentrations. We specifically consider nanoparticles of a pharmaceutical compound in aqueous solution using X-ray PDF methods, a challenging case due to the low atomic number of the nanoparticle species. In this work, the nanoparticles were unambiguously detected at the level of 0.25 wt%. Even at these low concentrations the signals were highly reproducible, allowing for reliable detection and quantitative analysis of the nanoparticle structure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Effects of pore size on water dynamics in mesoporous silica

Water confined in mesoporous silica plays a central role in its many uses ranging from gas sorption to nanoconfined chemical reactions. Here in this paper, the influence of pore diameter (2.5–5.4 nm) on water hydrogen bond (H-bond) dynamics in MCM41 and SBA15 mesoporous silicas is investigated using femtosecond infrared vibrational spectroscopy and molecular dynamics simulations on selenocyanate (SeCN-) anions dissolved in the pores. As shown recently, SeCN- spectral diffusion is a reliable probe of surrounding water H-bond structural motions. Additionally, the long CN stretch vibrational lifetime facilitates measurement of the full range of confined dynamics, which are much slower than in bulk water. The simulations shed light on quantitative details that are inaccessible from the spatially averaged observables. The dependence of SeCN- orientational relaxation and that of spectral diffusion on the distance from the silica interface are quantitatively described with an exponential decay and a smoothed step-function, respectively. The distance-dependence of both quantities is found to be independent of the diameter of the pores, and the spatial distribution of SeCN- is markedly non-uniform, reaching a maximum between the interface and the pore center. The results indicate that the commonly invoked two-state, or core–shell, model is a more appropriate description of spectral diffusion. Using these insights, we model the full time-dependence of the measured dynamics for all pore sizes and extract the “core” and “shell” dynamical correlation functions and SeCN- spatial probability distributions. The results are critically compared to those for water confined in reverse micelles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.

Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.

Ye, Zifan↗

DOE OSTI2011

INFLUENCE OF THE AMBIENT SOLAR WIND FLOW ON THE PROPAGATION BEHAVIOR OF INTERPLANETARY CORONAL MASS EJECTIONS

We study three coronal mass ejection (CME)/interplanetary coronal mass ejection (ICME) events (2008 June 1-6, 2009 February 13-18, and 2010 April 3-5) tracked from Sun to 1 AU in remote-sensing observations of Solar Terrestrial Relations Observatory Heliospheric Imagers and in situ plasma and magnetic field measurements. We focus on the ICME propagation in interplanetary (IP) space that is governed by two forces: the propelling Lorentz force and the drag force. We address the question: which heliospheric distance range does the drag become dominant and the CME adjust to the solar wind flow. To this end, we analyze speed differences between ICMEs and the ambient solar wind flow as a function of distance. The evolution of the ambient solar wind flow is derived from ENLIL three-dimensional MHD model runs using different solar wind models, namely, Wang-Sheeley-Arge and MHD-Around-A-Sphere. Comparing the measured CME kinematics with the solar wind models, we find that the CME speed becomes adjusted to the solar wind speed at very different heliospheric distances in the three events under study: from below 30 R{sub Sun }, to beyond 1 AU, depending on the CME and ambient solar wind characteristics. ENLIL can be used to derive important information about the overall structure of the background solar wind, providing more reliable results during times of low solar activity than during times of high solar activity. The results from this study enable us to obtain greater insight into the forces acting on CMEs over the IP space distance range, which is an important prerequisite for predicting their 1 AU transit times.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

High availability through full redundancy of the CMS detector controls system

The CMS detector control system (DCS) is responsible for controlling and monitoring the detector status and for the operation of all CMS sub detectors and infrastructure. This is required to ensure safe and efficient data taking so that high quality physics data can be recorded. The current system architecture is composed of more than 100 servers in order to provide the required processing resources. An optimization of the system software and hardware architecture is under development to ensure redundancy of all the controlled subsystems and to reduce any downtime due to hardware or software failures. The new optimized structure is based mainly on powerful and highly reliable blade servers and makes use of a fully redundant approach, guaranteeing high availability and reliability. The analysis of the requirements, the challenges, the improvements and the optimized system architecture as well as its specific hardware and software solutions are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2013

Examining Electron-Boson Coupling Using Time-Resolved Spectroscopy

Nonequilibrium pump-probe time-domain spectroscopies can become an important tool to disentangle degrees of freedom whose coupling leads to broad structures in the frequency domain. Here, using the time-resolved solution of a model photoexcited electron-phonon system, we show that the relaxational dynamics are directly governed by the equilibrium self-energy so that the phonon frequency sets a window for “slow” versus “fast” recovery. The overall temporal structure of this relaxation spectroscopy allows for a reliable and quantitative extraction of the electron-phonon coupling strength without requiring an effective temperature model or making strong assumptions about the underlying bare electronic band dispersion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Optimization of the genetic algorithm of jointly fitting different types of X-ray scattering curves

A method for jointly processing X-ray scattering data of different types is developed. It is shown that, by optimizing the genetic algorithm of the joint solution of the inverse problem of X-ray diffractometry and reflectometry, one can reduce the amount of calculations and reliably determine the parameters of layers in the structure under study, even when the information about them is a priori limited.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Anomalous Retrograde Drifts in Obstructed Magnetron Microdischarges: a Consequence of a Field Reversal in the Anode Sheath?

The goal of this project was to carry out experiments at the Plasma Collaborative Research Facility (Princeton Plasma Physics Laboratory) aimed at confirming or refuting the hypothesis that an electric field reversal occurs in the near-anode region of a strongly obstructed planar magnetron microdischarges. Magnetron discharges are magnetized plasmas with E x B field topologies, and variants of such discharges are widely used in materials processing. The topologies are also similar to that of Hall thrusters used in space propulsion. Understanding the structure of these discharges will aid in developing reliable simulations that are intended to facilitate the further development of such technologies, as the field reversals, presumed to be due to strong axial-driven electron transport, provides further insight into transport properties. The possible existence of such a field reversal is hinted at because of the retrograde-propagating (i.e., negative E x B) spokes or gradient-driven drift instabilities seen in the high speed videos and segmented anode probing of the plasma. The presence of this field reversal should be reflected in the ion dynamics, particularly, in an ion drift towards the anode. The proposed experiments to be conducted at the PCRF are to characterize this anode-directed ion drift using state-of-the-art laser-induced fluorescence velocimetry. In particular, we seek to see if the near-anode ion velocity reverses direction when the external circuit is varied to alter the electron current demand imposed at the anode. Such an ion velocity reversal would confirm the mechanism, which is that the highly obstructed (small gapped) discharge produces strong axial gradients in plasma density, driving more electrons towards the anode then that demanded by the external circuit.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Uncertainty-Driven Rapid Thermodynamic Assessment of Nb-Ta-Zr System and Effects of C impurities (L25GF9298S): Annual Progress Report

An integrated computational materials engineering (ICME) method is in development for rapid thermodynamic experimental investigation and high-fidelity computational modeling of refractory multi-principal element alloys (RMPEAs). These ultra-high-temperature (UHT) alloys are of interest for structural applications in extreme environments, but deficiency of reliable data, especially melting temperatures, impedes the prediction of alloys with favorable properties. The method leverages UHT capabilities and computational expertise of LLNL’s Materials Science Division and the McCormack Lab’s UHT conical nozzle levitation (CNL) system to iteratively map the Nb-Ta-Zr phase space, with focus on the liquidus surface, through targeted experiments selected by quantifying uncertainty in the thermodynamic model fitting parameters. This method will reduce the time to map uncharted RMPEA phase space and thereby accelerate discovery and development of advanced materials for applications in extreme environments.

36 MATERIALS SCIENCE↗