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At least 1,027 records · Page 57

Status Report on the High-Temperature Steam Electrolysis Plant Model Developed in the Modelica Framework (FY17)

This report has been prepared as part of an effort to design and build a modeling and simulation (M&S) framework to assess the economic viability of a nuclear-renewable hybrid energy system (N-R HES). In order to facilitate dynamic M&S of such an integrated system, research groups in multiple national laboratories have been developing various subsystems as dynamic physics-based components using the Modelica programming language. In fiscal year 2015 (FY15), Idaho National Laboratory (INL) performed a dynamic analysis of two region-specific N-R HES configurations, including the gas-to-liquid (natural gas to Fischer-Tropsch synthetic fuel) and brackish water reverse osmosis desalination plants as industrial processes. In FY16, INL developed two additional subsystems in the Modelica framework: (1) a high-temperature steam electrolysis (HTSE) plant as a high priority industrial plant to be integrated with a light water reactor (LWR) within an N-R HES and (2) a gas turbine power plant as a secondary energy supply. In FY17, five new components (i.e., a feedwater pump, a multi-stage compression system, a sweep-gas turbine, flow control valves, and pressure control valves) have been incorporated into the HTSE system proposed in FY16, aiming to better realistically characterize all key components of concern. Special attention has been given to the controller settings based on process models (i.e., direct synthesis method), aiming to improve process dynamics and controllability. A dynamic performance analysis of the improved LWR/HTSE integration case was carried out to evaluate the technical feasibility (load-following capability) and safety of such a system operating under highly variable conditions requiring flexible output. The analysis (evaluated in terms of the step response) clearly shows that the FY17 model resulted in superior output responses with much smaller settling times and less oscillatory behavior in response to disturbances in the electric load than those observed with the FY16 model. Simulation results involving several case studies show that the suggested control scheme could maintain the controlled variables (including the steam utilization factor, cathode stream inlet composition, and temperatures and pressures of the process streams at various locations) within desired limits under various plant operating conditions. The results also indicate that the proposed HTSE plant could provide operational flexibility to participate in energy management at the utility scale by dynamically optimizing the use of excess plant capacity within an N-R HES.

08 HYDROGEN↗

Comparison of the Forward and Reverse Photocycle Dynamics of Two Highly Similar Canonical Red/Green Cyanobacteriochromes Reveals Unexpected Differences

Cyanobacteriochromes (CBCRs) are cyanobacterial photoreceptors that exhibit photochromism between two states: a thermally stable dark-adapted state and a metastable light-adapted state with bound linear tetrapyrrole (bilin) chromophores possessing 15Z and 15E configurations, respectively. The photodynamics of canonical red/green CBCRs have been extensively studied; however, the time scales of their excited-state lifetimes and subsequent ground-state evolution rates widely differ and, at present, remain difficult to predict. Here, we compare the photodynamics of two closely related red/green CBCRs that have substantial sequence identity (~68%) and similar chromophore environments: AnPixJg2 from Anabaena sp. PCC 7120 and NpR6012g4 from Nostoc punctiforme. Using broadband transient absorption spectroscopy on the primary (125 fs to 7 ns) and secondary (7 ns to 10 ms) time scales together with global analysis modeling, our studies revealed that AnPixJg2 and NpR6012g4 have comparable quantum yields for initiating the forward ( 15Z P r → 15E P g ) and reverse ( 15E P g → 15Z P r ) reactions, which proceed through monotonic and nonmonotonic mechanisms, respectively. In addition to small discrepancies in the kinetics, the secondary reverse dynamics resolved unique features for each domain: intermediate shunts in NpR6012g4 and a Meta-Gf intermediate red-shifted from the 15Z P r photoproduct in AnPixJg2. Altogether, this study supports the conclusion that sequence similarity is a useful criterion for predicting pathways of the light-induced evolution and quantum yield of generating primary intermediate Φ p within subfamilies of CBCRs, but more studies are still needed to develop a comprehensive molecular level understanding of these processes.

59 BASIC BIOLOGICAL SCIENCES↗

Insights into Rotational and Translational Dynamics in Mixtures of Ethylene Glycol and Choline Chloride Using Nuclear Magnetic Resonance Techniques

This work examines molecular dynamics and interactions in ethylene glycol–choline chloride (EG–ChCl) mixtures across 0–33 mol % ChCl, spanning the true eutectic region near 17–20 mol % and the commonly used 1:2 formulation. We combine pulsed-field-gradient (PFG) diffusion, fast-field-cycling (FFC) relaxometry, temperature-dependent 13 C T 1 , and nuclear Overhauser effect spectroscopy (NOESY) to disentangle local from macroscopic dynamics. PFG and FFC show that both translational and average rotational motions largely track the strong increase in viscosity with ChCl content, with ethylene glycol consistently diffusing faster than the choline cation and no global dynamical anomaly at the eutectic composition. More subtle, site-specific composition effects nevertheless emerge. The ratio of the diffusion coefficient of the hydroxyl group of choline to the diffusion coefficient of the methyl group of choline displays a shallow minimum in the 17–25 mol % region, indicating a modest change in how the hydroxyl-bearing end of choline samples the underlying translational motion relative to the methyl groups. 13 C T 1 analysis shows that rotational correlation times at 25 °C generally increase with ChCl, reflecting viscosity-coupled slowing, while the CH 2 –N α site exhibits a small but reproducible deviation from this monotonic trend near the eutectic. NOESY spectra at similar compositions reveal enhanced cross-relaxation between EG and choline protons, consistent with increased headgroup–solvent contact density rather than a wholesale structural rearrangement. Overall, our multitechnique study demonstrates that EG–ChCl dynamics are predominantly viscosity-dominated, with the eutectic region acting as a subtle dynamical crossover where specific choline segments become maximally coupled to the hydrogen-bond network. These insights refine the structure–dynamics picture of choline-chloride DESs and provide practical guidance for tuning composition in electrochemical, separation, and catalytic applications.

diffusion↗

A molecular dynamics study of domain switching in BiFeO 3 nanofilm under DC electric field

The performance of ferroelectric materials is deeply rooted in the domain switching process triggered by an applied electric field. To understand the effect of controlling factors on the domain switching characteristics, nanoscale studies are essential. In this work, an atomistic-scale computational framework is developed to study the domain switching process of bismuth ferrite (BiFeO 3 ) nanofilms. Through a series of molecular dynamics simulations, the effects of duration and magnitude of an electric field, domain size and nanofilm thickness on the domain switching behavior are investigated. The evolution of domains under different magnitudes and durations of the applied electric field is studied, and the results of unswitched and switched cases are summarized in a switching map. Analysis of various nanofilms reveals that by increasing the film thickness, the switching time is increased. Additionally, the nanofilms with different domain sizes and configurations are examined, and the minimum domain size for complete reversal switching is obtained. Our results are helpful to predict and tune the switching process in ferroelectric materials.

36 MATERIALS SCIENCE↗

A refined genome-scale reconstruction of Chlamydomonas metabolism provides a platform for systems-level analyses

Microalgae have reemerged as organisms of prime biotechnological interest due to their ability to synthesize a suite of valuable chemicals. To harness the capabilities of these organisms, we need a comprehensive systems-level understanding of their metabolism, which can be fundamentally achieved through large-scale mechanistic models of metabolism. In this study, we present a revised and significantly improved genome-scale metabolic model for the widely-studied microalga, Chlamydomonas reinhardtii . The model, i Cre1355, represents a major advance over previous models, both in content and predictive power. i Cre1355 encompasses a broad range of metabolic functions encoded across the nuclear, chloroplast and mitochondrial genomes accounting for 1355 genes (1460 transcripts), 2394 and 1133 metabolites. We found improved performance over the previous metabolic model based on comparisons of predictive accuracy across 306 phenotypes (from 81 mutants), lipid yield analysis and growth rates derived from chemostat-grown cells (under three conditions). Measurement of macronutrient uptake revealed carbon and phosphate to be good predictors of growth rate, while nitrogen consumption appeared to be in excess. We analyzed high-resolution time series transcriptomics data using i Cre1355 to uncover dynamic pathway-level changes that occur in response to nitrogen starvation and changes in light intensity. This approach enabled accurate prediction of growth rates, the cessation of growth and accumulation of triacylglycerols during nitrogen starvation, and the temporal response of different growth-associated pathways to increased light intensity. Thus, i Cre1355 represents an experimentally validated genome-scale reconstruction of C. reinhardtii metabolism that should serve as a useful resource for studying the metabolic processes of this and related microalgae.

59 BASIC BIOLOGICAL SCIENCES↗

Efficient Phasor-Based Dynamic Volt/VAr and Volt/Watt Analysis of Large Distribution Grid with High Penetration of Smart Inverters

As the penetration of power-electronics based smart inverters (SIs) is increasing in distribution grids, it adds computational challenges in solving dynamic models of large-scale distribution feeders. Voltage and reactive power (Volt/VAr), and voltage and active power (Volt/Watt) dynamics have been analyzed at slower time scales akin to the control of legacy grid devices. However, smart inverters, being power-electronics based devices, can provide dynamic active/reactive power support at a faster time scale, which necessitates Volt/VAr and Volt/Watt dynamics to be analyzed at a faster time scale. The existing dynamic models are overly detailed and computationally intractable for distribution feeders with a large number of inverters. In this context, this proposed work aims towards developing a computationally tractable, scalable, and accurate phasor-based model for dynamic Volt/VAr and Volt/Watt analyses of large distribution systems with high penetration of smart inverters. Case studies demonstrate that the proposed phasor-based model sufficiently captures the Volt/VAr and Volt/Watt dynamics, and is computationally faster by one order of magnitude compared to the average model and by two orders of magnitude compared to the detailed switching model. Case studies also demonstrate the efficacy and scalability of the proposed model in analyzing Volt/VAr and Volt/Watt dynamics of large-scale power networks with hundreds of SIs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Size-Dependent Biexciton Quantum Yields and Carrier Dynamics of Quasi-Two-Dimensional Core/Shell Nanoplatelets

Quasi-two-dimensional nanoplatelets (NPLs) possess fundamentally different excitonic properties from zero-dimensional quantum dots. We study lateral size-dependent photon emission statistics and carrier dynamics of individual NPLs using second-order photon correlation (g( 2 )(τ)) spectroscopy and photoluminescence (PL) intensity-dependent lifetime analysis. Room-temperature radiative lifetimes of NPLs can be derived from maximum PL intensity periods in PL time traces. It first decreases with NPL lateral size and then stays constant, deviating from the electric dipole approximation. Analysis of the PL time traces further reveals that the single exciton quantum yield in NPLs decreases with NPL lateral size and increases with protecting shell thickness, indicating the importance of surface passivation on NPL emission quality. Second-order photon correlation (g( 2 )(τ)) studies of single NPLs show that the biexciton quantum yield is strongly dependent on the lateral size and single exciton quantum yield of the NPLs. In large NPLs with unity single exciton quantum yield, the corresponding biexciton quantum yield can reach unity. In conclusion, these findings reveal that by careful growth control and core–shell material engineering, NPLs can be of great potential for light amplification and integrated quantum photonic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic control of nonequilibrium metal-insulator transitions

Here, we demonstrate a first order metal-insulator phase transition in the repulsive, fully frustrated, single-band Hubbard model as a function of the coupling to a fermion bath. Time dependent manipulation of the bath coupling allows switching between metallic and insulating states both across the phase transition and within the coexistence region. We propose a simple nanoelectronic device for experimentally realizing dynamic control of the bath coupling. Analysis of the device characteristics shows that it can act as a two-terminal memristor.

36 MATERIALS SCIENCE↗

Development of a Digital Twin for Hydrogen Dispersion and Safety Assessment in an Electrolyzer Based Hydrogen Production Facility

Digital twin models are virtual representations of physical systems that use real-time data to simulate and optimize performance. This study presents the development and initial implementation of a digital twin (DT) for the electrolyzer-based hydrogen production facility at NREL's Advanced Research on Integrated Energy Systems (ARIES), focused on enhancing safety and optimizing sensor placement through physics-based simulations and metadata integration. The DT incorporates detailed facility-specific information, including component layout, leak locations, and controlled release parameters, to model hydrogen dispersion under varying environmental conditions. Using steady-state computational fluid dynamics (CFD) simulations informed by real meteorological data, such as wind speed, direction, and vertical wind profiles, the DT enables visualization of hydrogen plume behavior and spatial concentration distributions. Comparative analysis between high and low wind speed scenarios illustrates the significant influence of wind dynamics on plume shape and extent, with horizontal momentum dominating dispersion at higher speeds, while buoyancy effects become more prominent under low wind conditions. These simulations generate a rich dataset embedded within the DT, allowing users to assess potential leak outcomes and identify optimal sensor locations based on concentration thresholds. The model supports scenario-based analysis to guide safety strategies and equipment deployment for open-area hydrogen infrastructure. The digital twin thus serves as a dynamic platform for virtual prototyping, providing predictive insight into hydrogen behavior and enhancing risk-informed decision-making. This initial phase establishes a validated foundation for future integration of transient, uncontrolled leak scenarios and real-time sensor feedback, positioning the DT as a critical tool for safety design, operational planning, and adaptive monitoring in hydrogen systems. Overall, the approach demonstrates the value of combining environmental data with digital simulations to inform safer and more efficient deployment of hydrogen technologies.

08 HYDROGEN↗

NONLINEAR SOIL-STRUCTURE INTERACTION ANALYSIS USING CO-SIMULATION

Nonlinear soil-structure interaction (NLSSI) analysis methods are currently being developed at Idaho National Laboratory. Appendix B in ASCE (2016) includes a framework for performing NLSSI analysis. For NLSSI analysis to be widely implemented in industry, it is important to demonstrate that accurate response in dynamically loaded, nonlinear models can be achieved in an efficient manner. Both explicit and implicit dynamic solvers are applicable to NLSSI. When considering cpu time, an explicit dynamic solver is often desirable for large models with no features (e.g. small elements, stiff elements, or stiffness damping) that can drive the time step unreasonably small. An implicit dynamic solver may be desirable in models not well suited for an explicit solver. A further option is co-simulation where a portion of the model is run with an explicit dynamic solver and the rest of the model is run with an implicit dynamic solver. This study explores NLSSI examples where co-simulation could be the most cpu efficient modelling strategy.

99 GENERAL AND MISCELLANEOUS↗

Zinc Corrosion in Borated, Buffered Post-LOCA Solutions

This current research provides a broad assessment of recently evaluated zinc corrosion in simulated non-buffered and buffered post-LOCA solution as a function of pH, temperature, velocity, boron concentration and surface area. Corrosion rates obtained can be used for further zinc borate formation analysis or to plan further zinc corrosion studies. Experiments are conducted utilizing a three-electrode electrochemical system in a glass cell. Aqueous solutions used in testing simulate reactor containment building (RCB) pool water under various LOCA scenarios that are representative of US PWR RCB pool water: boric acid only, boric acid with trisodium phosphate, boric acid with sodium hydroxide, and boric acid with sodium tetraborate. The specimens used in this work are machined from 99.6% pure zinc rods that are used as a surrogate for the high purity zinc layer of galvanized steel. Prior to the experiment, the specimens are first polished and then left exposed to the atmosphere for approximately one day at room temperature. Prior to each test, the zinc specimen are sequentially rinsed with deionized water and acetone, and then dried by evaporation in air at room temperature. Prepared samples are then mounted in the glass cell test apparatus and rotated on a spindle at a desired velocity for a specified duration. Instantaneous corrosion rate as a function of time and total zinc mass corroded, which may either be released into solution or incorporated into surface scale, is determined by electrochemical impedance spectroscopy (EIS) analysis. Corrosion rates after 24 hours of immersion are determined from a full potential dynamic scan and from weight loss measurements of descaled post-test samples. The solution zinc concentration resulting from zinc corrosion is determined by inductively coupled plasma optical emission spectroscopy (ICP-OES). Preliminary results show that zinc corrosion with a zinc surface area-to-liquid volume ratio of 0.0003 m2/L in a borated, buffered solution (55 deg. C, pH 7.2) exposed to a velocity of 0.5 ft/s is between 4.9 X to 2.3 X less than that obtained by the Kyrk et al study, which examines a lower temperature, lower pH with a 5.5 X larger surface area-to-volume ratio. This initial finding suggests that the corrosion of zinc, which supplies a zinc source term to form zinc borates, may not be insignificant under conditions of interest (borated, buffered post-LOCA solutions). Further experiments are currently underway that evaluate the influence of pH, velocity, temperature, buffer type, boron concentration and surface area-to-volume ratio on zinc corrosion. Preliminary results suggest two of the three buffer types examined as conditions of interest to US PWRs likely produce zinc corrosion within the range observed by Kyrk et al. Current preliminary results indicate that buffer type, temperature, pH and velocity each have an impact on the zinc corrosion rate. Quantification of zinc mass lost to solution and incorporated into scale is currently underway, as is the characterization of velocity and boric acid effects on zinc corrosion.

36 MATERIALS SCIENCE↗

Assessment of dynamic PRA techniques with industry average component performance data - 208

In the nuclear industry, risk monitors are intended to provide a point-in-time estimate of the system risk given the current plant configuration. Current risk monitors are limited in that they do not properly take into account the deteriorating states of plant equipment, which are unit-specific. Current approaches to computing risk monitors use probabilistic risk assessment (PRA) techniques, but the assessment is typically a snapshot in time. Living PRA models attempt to address limitations of traditional PRA models in a limited sense by including temporary changes in plant and system configurations. However, information on plant component condition is not considered. This often leaves risk monitors using living PRA models incapable of conducting evaluations with dynamic degradation scenarios evolving over time. There is a need to develop enabling approaches to solidify risk monitors to provide time- and condition-dependent risk by integrating traditional PRA models with condition monitoring and prognostic techniques. This paper presents an estimation of system risk evolution over time by integrating plant risk monitoring data with dynamic PRA methods that incorporate aging and degradation. Several online, nondestructive approaches have been developed for diagnosing plant component conditions in the nuclear industry, i.e., using a condition indication index, vibration analysis, current signatures, and operational history . In this work, the component performance measures at U.S. commercial nuclear power plants are incorporated within the dynamic PRA methodologies to provide better estimates of the probability of failures. Aging and degradation are modeled within the Level 1 PRA framework, are applied to several failure modes of pumps, and can be extended to a range of components, namely, valves, generators, batteries, and pipes. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Representative Phenomena of Cyclic Turbulent Combustion in High-Pressure Fuel Sprays

Abstract Cyclic variations in conventional diesel combustion engines can lead to large differences in engine out emissions even at steady operation. This study uses an optically accessible constant-pressure flow chamber to acquire fuel injections in quick succession to analyze mixing, auto-ignition, and combustion of diesel-surrogate n-heptane using multiple high-speed optical diagnostics. Prior studies have utilized fewer injections and/or they rely on analysis of ensemble average behavior. These approaches do not yield information on injection-to-injection variation or provide confidence in utilizing individual injection measurements for high-fidelity computational fluid dynamics(CFD) model validation. In this study, a large set of 500 injections is used to obtain global parameters including liquid length, vapor penetration length, ignition delay time, and lift-off length. Results for multiple injections are presented to illustrate large injection to injection variations. Potential sources for these variations are analyzed to conclude localized, small scale turbulence and rate of injection variations as the likely sources. Then, a statistical method based on z-scores is proposed and implemented to identify instantaneous injections that best represent the bulk data-set of jet boundaries measured independently by three different diagnostics. This synthesis of statistics-guided screening of data set and ensemble-average analysis offers higher confidence for CFD model validation relying upon both a representative single and average injection results.

42 ENGINEERING↗

CORRTEX Analysis Techniques

Continuous Reflectometry for Radius versus Time Experiments, or CORRTEX, is a diagnostic that was developed during nuclear testing to measure the distance at which rock walls were disrupted by an explosive device as a function of the time at which disruption occurred. Distances recorded are dynamic measurements of cable length as the shockwaves from an explosive event crush the experiment cables, reducing their usable length. Applications of the CORRTEX diagnostic have been expanded in recent times to include instrumentation of the explosive device itself, to record phenomena such as the speed of the detonation wave in the explosive charge and the crushing or disassembly of material in the charge housing. The diagnostic has likewise been used to monitor explosive performance in rock blasting and oil well hole-clearing activities.

42 ENGINEERING↗

Phase-based velocity extraction method for photonic Doppler velocimetry with potential higher time resolution

We present an extension of the [Takeda et al., J. Opt. Soc. Am. 72, 156 (1982)] phase extraction method to heterodyne photonic Doppler velocimetry applications. The method yields results equivalent to those obtained by the short-time Fourier transform (STFT), while offering potential improvements in time resolution. Unlike STFT, which relies on window functions, such as the Hamming window, that emphasize central data points and diminish the influence of edges, the extended Takeda method utilizes all data uniformly. This uniform treatment allows for the derivation of empirical equations that directly relate velocity error to the actual time resolution rather than to the local analysis duration. The established equation provides a useful metric for both optimizing hardware configuration and guiding data analysis. Simulation and experimental results confirm that, for a given dataset, specifying a target time resolution yields consistent velocity errors for both methods. These findings underscore the Takeda method’s advantages, particularly its potential higher time resolution and reduced computational burden, making it a valuable tool for high-throughput applications such as laser dynamic compression experiments.

Computer simulation↗

Radiation Belt Response to Fast Reverse Shock at Geosynchronous Orbit

Fast reverse shocks (FRSs) cause the magnetosphere to expand, by contrast to the well-known compressions caused by the impact of fast forward shocks (FFS). Usually, FFSs are more geoeffective than FRSs, and consequently the inner magnetosphere dynamic responses to both shock types can be quite different. In this study, we investigate for the first time the radiation belt response to an FRS impact using multi-satellite observations and numerical simulations. Spacecraft on the dayside observed decreases in magnetic field strength and energetic (~40–475 keV) particle fluxes. Timing analysis shows that the magnetic field signature propagated from the dayside to the nightside magnetosphere. Particles with different energies vary simultaneously at each spacecraft, implying a non-dispersive particle response to the shock. Spacecraft located at lower L-shells did not record any significant signatures. The observations indicate a local time dependence of the response associated with the shock inclination, with the clearest signatures being observed in the dusk–midnight sector. Simulations underestimate the amplitude of the magnetic field variations observed on the nightside. The observed decreases in the electron intensities result from a combination of radial gradient and adiabatic effects. The radial gradients in the spectral index appear to be the dominant contributor to the observed variations of electrons seen on the dayside (near noon and dusk) and on the nightside (near midnight). This work shows that even an FRS can affect the radiation belts significantly and provides an opportunity to understand their dynamic response to a sudden expansion of the magnetosphere.

79 ASTRONOMY AND ASTROPHYSICS↗

DEM analysis of the effect of interface transition zone on dynamic splitting tensile behavior of high-strength concrete based on multi-phase model

Highlights: • Crushable aggregates with the real geometry shape are generated by using clump-cluster method. • Flat-Joint Model is adopted as the constitutive law. • The tensile strength is almost not affected by ITZ strength when its strength exceeds 0.8 times that of mortar. • A modified formula that can reflect the functional relationship between the ITZ strength and the TDIF is proposed. The tensile strength is one of the main parameters in the design of concrete structures and has an important influence on the cracking performance and durability of concrete materials. As the weak region in concrete, the strength of the interface transition zone (ITZ) directly affects the dynamic mechanical response of concrete. Meanwhile, considering that the tensile performance of concrete is far weaker than its compressive performance, the study of the strength of ITZ is of great significance to the dynamic tensile fracture characteristics and mechanical properties of concrete. In this paper, a method combining 3D scanning technology and Clump-Cluster was proposed to generate a real geometry shape model of crushable aggregate. On this basis, the 3D discrete element model (DEM) of high-strength concrete was constructed using the Flat-Joint Model (FJM). The effects of the ITZ strength on the failure mode, number of microcracks, tensile strength and strain rate effect of high-strength concrete under strain rates from 0.01/s to 100/s were studied by splitting tensile test. The simulation results indicate that the number of microcracks generated decreases with the increase of ITZ strength, and the proportion of ITZ cracks decreases obviously. When the ITZ strength exceeds the critical value of 0.8 times that of mortar, the tensile strength is almost not affected by ITZ strength. In addition, based on the numerical simulation results, a modified formula that can reflect the functional relationship between the ITZ strength and the dynamic increasing factor of the concrete tensile strength (TDIF) is proposed, and the rationality of the TDIF modified formula is verified.

36 MATERIALS SCIENCE↗