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At least 901 records · Page 50

Mixed lipid bilayers enable enhanced stability and activity retention of Lipase A in low-pH environments

Lipase A (LipA) from Bacillus subtilis is a versatile and industrially relevant enzyme, but its activity is compromised under acidic conditions due to aggregation and deactivation. In this study, we investigated the use of mixed lipid bilayers to stabilize and improve activity retention of LipA at low pH. Attachment to lipid bilayers, particularly those containing cationic lipids, greatly enhanced the long-term stability of LipA in acidic conditions while also leading to improvements in activity. Tethering to cationic bilayers not only shifted the apparent pH activity profile toward more acidic conditions, but also significantly enhanced activity retention upon incubation at pH 6. Notably, this protective effect persisted even without direct tethering, indicating that reversible, non-covalent interactions with the bilayer surface are sufficient for long-term stability. Circular dichroism further revealed that the secondary structure of LipA was retained, while dynamic light scattering suggested that activity loss in solution was primarily due to aggregation of the native state. Together, these findings support a model in which lipid bilayers mitigate aggregation and stabilize LipA through transient interactions and electrostatic modulation of the local surface environment. Furthermore, this approach exemplifies a simple, tether-free strategy for enhancing enzyme performance in acidic or destabilizing conditions, with implications for biocatalysis, biosensing, and therapeutic delivery.

Biocatalysis↗

Large eddy simulation of lean blow-off in swirl-stabilized flame with the subgrid dissipation concept

The lean blow-off mechanism of the premixed swirl flame is numerically investigated by large eddy simulation (LES) with the subgrid dissipation concept (SDC) combustion model. Three simulated cases cover stable, near blow-off, and transient conditions. Compared with the experiment, the LES-SDC approach captures the flow and combustion features for stable and near blow-off conditions. More importantly, the predictions of the blowoff procedure and duration agree satisfactorily with the experiment, indicating that the LES-SDC approach is a promising tool for predicting strong, unsteady turbulent combustion processes. Further, the numerical results are used to investigate the blow-off mechanism. Two stages in the blow-off procedure are specified. The first is the necking and extinction of the downstream flame surface, and the second is the shrinking of the upstream flame surface. The blow-off mechanism is well explained by the theory of stretched flame extinction. At the end of the recirculation zone, the large negative radial velocity pushes the flame to the central line. The combustion process here can be abstracted as the stretched counter-flame of the reactant-reactant configuration. The excessive flame stretch dominates the flame extinction and triggers the blow-off event. The upstream flame resists the intense stretch with the help of hot product recirculation, and the combustion here can be idealized as the counter-flame of the reactant-product configuration. The alignment of the temperature gradient and flow velocity, together with the excessive stretch, clearly indicates the tendency of flame local extinction. A Damköhler number-based blow-off criterion is raised from the mean flow strain rate and laminar flame bulk extinction strain rate.

42 ENGINEERING↗

The liquid-conduction, vapor-flow heat pipe model in Sockeye

A single-phase heat pipe flow model implemented in the heat pipe application Sockeye is described. This model solves one-dimensional, compressible flow equations for the vapor phase in the center of a heat pipe, which are coupled to the two-dimensional heat conduction equation for the wick, liquid, and cladding, as well as to an ordinary differential equation tracking the working fluid inventory in the evaporator section of the heat pipe. This model is demonstrated with several test problems, including comparisons to analytic solutions for the vapor flow fields, analytic curves for sonic and capillary limitations of heat pipe operation, and some experimental data. The numerical solution gives excellent agreement for verification problems and good agreement with experimental results. Also, demonstrations show that the model is very robust, allowing for full simulations of heat pipe transients, including frozen startup, sonic-limited (supersonic) flow, and heat pipe shutdown.

42 ENGINEERING↗

Quantifying Size Effects on Thermal Transport in CsPbBr 3 Nanocrystal Films

Colloidal lead halide perovskite nanocrystals (LHP NCs) are promising semiconductor materials for optoelectronic applications due to their strong quantum confinement, near-unity photoluminescence quantum yields, and tunable emission characteristics. However, their modest thermal stability remains a challenge, particularly at smaller core diameters due to enhanced phonon scattering at inorganic core-organic ligand interfaces. In this work, we directly quantify size-dependent thermal conductivity (κ) in lecithin-capped CsPbBr 3 NC thin films using a transducer-free, vibrational pump–visible probe (VPVP) spectroscopy technique. A mid-infrared pump thermally excites the ligand shell, while a broadband probe tracks transient reflectance change correlated to lattice temperature decay. Finite-element modeling of the decay dynamics yields κ values from 0.13 to 0.16 W·m –1 ·K –1 for NC films with sub-10 nm core diameter, significantly lower than those of its bulk counterpart. A steep κ suppression with decreasing NC size emphasizes the dominant role of ligand shells and boundary effects in thermal transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Large Divergence of Projected High Latitude Vegetation Composition and Productivity Due To Functional Trait Uncertainty

Abstract Vegetation distribution and composition are expected to change in northern high latitudes under rapid warming, which regulates ecosystem functions but remains challenging to predict. Vegetation change arises from the interplay of chronic climate trends such as warming and transient demographic processes of recruitment, growth, competition, and mortality. Most predictive models overlooked the role of demographic dynamics controlled by plant traits. Here, we simulate vegetation dynamics at the Kougarok Hillslope site in Alaska under historical and future climates using the E3SM Land Model coupled to the Functionally Assembled Terrestrial Simulator (ELM‐FATES). To evaluate the roles of plant traits, we parameterize the model with 5,265 trait configurations representing diverse physiological and demographic strategies. Results show current modeled biomass, composition, and productivity are most sensitive to traits controlling photosynthetic capacity, carbon allocation, allometry, and phenology. Among all trait configurations, ∼5% reproduce in situ biomass and plant functional type (PFT) composition measured in 2016, that are indistinguishable from these two observed ecosystem states. Notably, these same trait configurations produce diverging biomass, composition, and productivity under future climate, where the uncertainty attributable to traits is twice the change attributable to climate change. The variation of projected productivity arises from emerging PFT composition under novel climate regimes, primarily explained by traits controlling cold‐induced mortality, recruitment, and allometry. Our findings highlight the importance and uncertainty of demographic dynamics and its interaction with climate change in shaping Arctic vegetation change. Improved model predictions will likely benefit from explicit consideration of vegetation demography and better constraints of critical traits.

54 ENVIRONMENTAL SCIENCES↗

MusMorph, a database of standardized mouse morphology data for morphometric meta-analyses

Complex morphological traits are the product of many genes with transient or lasting developmental effects that interact in anatomical context. Mouse models are a key resource for disentangling such effects, because they offer myriad tools for manipulating the genome in a controlled environment. Unfortunately, phenotypic data are often obtained using laboratory-specific protocols, resulting in self-contained datasets that are difficult to relate to one another for larger scale analyses. To enable meta-analyses of morphological variation, particularly in the craniofacial complex and brain, we created MusMorph, a database of standardized mouse morphology data spanning numerous genotypes and developmental stages, including E10.5, E11.5, E14.5, E15.5, E18.5, and adulthood. To standardize data collection, we implemented an atlas-based phenotyping pipeline that combines techniques from image registration, deep learning, and morphometrics. Alongside stage-specific atlases, we provide aligned micro-computed tomography images, dense anatomical landmarks, and segmentations (if available) for each specimen (N = 10,056). Our workflow is open-source to encourage transparency and reproducible data collection.

59 BASIC BIOLOGICAL SCIENCES↗

Time-resolved broadband impulsive stimulated Brillouin scattering in single crystal hematite

Impulsive stimulated Brillouin scattering (ISBS) has emerged as a noninvasive means to determine the elastic properties of transparent materials. Here, we report on time-resolved broadband ISBS reflectivity measurements in single crystal hematite, α-Fe 2 O 3 . We found that the observed transient reflectivity changes are best described by the known strain propagation model (SPM) and introduced a simple derivation of the ISBS-SPM formula based on ray tracing, which accounts for the presence of the interface. Additionally, measurements at different incident probe beam angles illustrate a plausible approach toward determining the speed of sound in transparent media without any prior knowledge of their dielectric properties and vice versa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Improving power grid transient stability and transfer capability using HVDC emergency power controls

In the future, with high levels of renewable energy sources penetration, the transmission corridors will have to be flexible to operate under faster transients and variable power flows. Fast power ramping and overloading capabilities of HVDC system can be utilized to ensure transient stability of the interconnected power grid. In this paper, HVDC auxiliary controllers have been studied that can provide the power grid with additional synchronizing torques through fast DC power changes in response to arising system conditions. The effectiveness of the auxiliary controllers in improving transient stability is demonstrated by performing dynamic simulations on the detailed model of the Western Interconnection system (WECC).

Sundaresh, Lakshmi↗

Multidimensional Radiation Hydrodynamics Simulations of Pulsational Pair-instability Supernovae

Stars with masses of 80–130 M ⊙ can encounter pulsational pair-instability at the end of their lives, which triggers consecutive episodes of explosive burning that eject multiple massive shells. Collisions between these shells produce bright transients known as pulsational pair-instability supernovae (PPI SNe) that may explain some extreme supernovae. In this paper, we present the first 2D and 3D radiation hydrodynamics simulations of PPI SNe with the CASTRO code. Radiative cooling causes the collided shells to evolve into thin, dense structures with hot spots that can enhance the peak luminosity of the SN by factors of 2–3. The light curve peaks at 1.9–2.1 × 10 43 erg s -1 for 50 days and then plateaus at 2–3 × 10 42 erg s -1 for 200 days, depending on the viewing angle. The presence of 12 C and 16 O and the absence of 28 Si and 56 Fe in its spectra can uniquely identify this transient as a PPI SN in follow-up observations. Our models suggest that multidimensional radiation hydrodynamics is required to model the evolution and light curves of all shell-collision SNe, such as Type IIne, not just PPI SNe.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluating Protection System Performance for a Real-World Weak Grid Area With High Inverter-Based Resources

This paper evaluates an existing protection scheme implemented in a real-world weak grid area with a high penetration of inverter-based resources (IBRs). The study aims to assess the reliability and adequacy of protection schemes originally designed for traditional synchronous machine systems and determine whether they can continue to operate reliably in systems with high levels of IBRs. Hardware relays are tested using a controller-hardware-in-the-loop setup. PSCAD electromagnetic transient simulation with an IBR original equipment manufacturer black-box model is used to perform fault studies and generate COMTRADE data, which are replayed by a realtime digital simulator (RTDS) to feed input to the hardware relays. Three scenarios are analyzed: normal operation, an N-1 contingency, and an IBR-only scenario. The evaluation results reveal the following: 1) the protection scheme remains reliable under normal conditions and N-1 contingencies and 2) in IBRonly scenarios, differential protection (87L) continues to operate reliably, whereas local protection elements, such as distance and directional elements, fail because of the lack of regulated negative sequence current contributed by IBRs. These findings provide utilities with valuable insights for improving their protection systems in high-IBRs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Evaluating Protection System Performance for a Real-World Weak Grid Area With High Inverter-Based Resources: Preprint

This paper evaluates an existing protection scheme implemented in a real-world weak grid area with a high penetration of inverter-based resources (IBRs). The study aims to assess the reliability and adequacy of protection schemes originally designed for traditional synchronous machine systems and determine whether they can continue to operate reliably in systems with high levels of IBRs. Hardware relays are tested using a controller-hardware-in-the-loop setup. PSCAD electromagnetic transient simulation with an IBR original equipment manufacturer black-box model is used to perform fault studies and generate COMTRADE data, which are replayed by a real-time digital simulator (RTDS) to feed input to the hardware relays. Three scenarios are analyzed: normal operation, an N-1 contingency, and an IBR-only scenario. The evaluation results reveal the following: 1) the protection scheme remains reliable under normal conditions and N-1 contingencies and 2) in IBR-only scenarios, differential protection (87L) continues to operate reliably, whereas local protection elements, such as distance and directional elements, fail because of the lack of regulated negative sequence current contributed by IBRs. These findings provide utilities with valuable insights for improving their protection systems in high-IBRs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Parameterization of generic positive sequence models to represent behavior of inverter based resources in low short circuit scenarios

The connection of large inverter based resources (IBR) in transmission systems is often located geographically and electrically far away from load centers. This, coupled with the displacement of synchronous machine plants, results in a reduction of the network short circuit strength at the point of connection. Under these conditions, state-of-the-art positive sequence simulation platforms and models can have difficulties maintaining numerical stability and/or providing an accurate representation of IBR plant dynamic behavior. As a result, computationally heavy time domain electromagnetic transient (EMT) simulations may be required to evaluate these systems. In this paper, a recently developed improved generic positive sequence model is parameterized to provide a representation of IBR behavior in low short circuit networks. Further, comparisons against generic and detailed EMT models demonstrate the suitability of the improved positive sequence model to study practical stability issues experienced with presently in-service plants. Such a model can provide some of the accuracy of an EMT representation with a much lower computational burden. The performance of the positive sequence model is validated against the behavior shown by both open white box and closed black box EMT domain models from around the world.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Mechanistic Models as Framework for Understanding Biomarker Disposition: Prediction of Creatinine‐Drug Interactions

Creatinine is widely used as a biomarker of glomerular filtration, and, hence, renal function. However, transporter‐mediated secretion also contributes to its renal clearance, albeit to a lesser degree. Inhibition of these transporters causes transient serum creatinine elevation, which can be mistaken as impaired renal function. The current study developed mechanistic models of creatinine kinetics within physiologically based framework accounting for multiple transporters involved in creatinine renal elimination, assuming either unidirectional or bidirectional‐OCT2 transport (driven by electrochemical gradient). Robustness of creatinine models was assessed by predicting creatinine‐drug interactions with 10 perpetrators; performance evaluation accounted for 5% intra‐individual variability in serum creatinine. Models showed comparable predictive performances of the maximum steady‐state effect regardless of OCT2 directionality assumptions. However, only the bidirectional‐OCT2 model successfully predicted the minimal effect of ranitidine. The dynamic nature of models provides clear advantage to static approaches and most advanced framework for evaluating interplay between multiple processes in creatinine renal disposition.

Scotcher, Daniel↗

Comparison of interlaminar damage modeling strategies for hybrid composite/aluminum laminates subjected to low-velocity impact

Low-velocity impact of hybrid metal-composite structures was investigated experimentally and computationally. Composite laminates consisting of 2D woven glass fiber reinforced polymer (GFRP) and carbon fiber reinforced polymer (CFRP) were joined with a 6061-T6 aluminum plate using an epoxy adhesive. Two variations of the structure were studied; one consisting of all plies oriented at 0° and one consisting of all plies oriented at 45°. A drop tower was used to impact structures at a range of energies, including energies above and below the threshold at which the aluminum layer was perforated. Numerical simulations were implemented using Sierra/SM, an in-house transient dynamics finite element code developed at Sandia National Laboratories. A Hosford plasticity model was used to describe the response of the aluminum layer. A newly implemented orthotropic continuum damage mechanics (CDM) constitutive model was used to represent the composite laminate. This 3D-CDM model was compared to a cohesive zone model (2D-CDM/CZM) to investigate efficacy of aluminum perforation energy prediction, delamination prediction, and computational cost. Accuracy of each model was evaluated using the experimental results. Each showed good agreement with the tests for both the force and velocity histories, as well as the observed damage mechanisms. The 2D-CDM/CZM model was marginally more accurate in capturing both the composite and aluminum behavior — this model averaged error percentages of -11.2% and 10.8% for residual velocity and peak force, respectively. Meanwhile, the 3D-CDM model predictions yielded average error percentages of -35.5% (velocity) and 22.6% (force). However, the 3D-CDM model generally resulted in a decreased computational cost; the average run time was 14% shorter than the 2D-CDM/CZM model and 3x as many timesteps per hour were computed using the same computational resources. In conclusion, new experimental data on the impact and perforation resistance of metal-composite laminates is presented in addition to numerical predictions of the impact behavior.

Carbon fiber↗

Progress on Computational Modeling of Water-Based NSTF (FY2021)

This report documents the FY21 progress and achievements made in the computational analyses of the water-based NSTF. Both system-level and high-fidelity Computational Fluid Dynamics (CFD) analyses were performed to gain a complete understanding of the complex flow and heat transfer phenomena in natural convection systems. The progress on the waterbased NSTF experimental testing is summarized in a companion report (ANL-ART-230). As a continuation of progress from previous years, in FY21 the RELAP5 model of the NSTF was first updated to include a representative heated cavity that incorporated convection and conduction means of heat transfer. Two different cavity models were developed, one that models the radiation heat exchange among all surfaces in one enclosure (Cavity Model 1), and another that employs multiple radiation enclosures with each considering the surfaces at one axial level (Cavity Model 2). This updated RELAP5 deck was benchmarked with single-phase test data to tune form loss coefficients of the elbows and tees, along with heat transfer coefficients within the cavity and off the external insulation panels. This tuned model was then found to accurately predict fluid temperatures within 2.5% and both system and riser flow rates within 6% during single-phase, steady-state simulations. For transient simulations, there is a slight over prediction of the flow rate, fluid temperatures, and heater temperatures during the heat-up period, which indicate that the transient heat loss may be underestimated. Following, the capabilities of RELAP5-3D were examined, which feature a conduction enclosure model that is not present in the current version of RELAP5-MOD3.3 used for all previous NSTF simulations. As an initial comparison of the two codes, single-phase simulations were run that used similar input decks. The results indicate that the single-phase flow predicted by the two codes was very similar, however RELAP5-3D appears to predict a higher system flow during the two-phase transient when compared to the flow rates predicted by RELAP5-MOD3.3. Furthermore, RELAP5-3D run did not capture the density wave oscillations or geysering phenomena, which are large oscillation flow instabilities observed in the experimental facility. To further the prediction capabilities for capturing two-phase instabilities, Options 55, 57, 58, 61, which are implemented by default in RELAP5-MOD3.3 but not in RELAP5-3D, were investigated. When enabling Option 61, RELAP5-3D agrees well with MOD3.3 in predicting the total system flow, while other options have negligible effect on the predicted total system flow by RELAP5-3D. However, none of these options enables RELAP5-3D to produce the same flow instabilities. For future steps, efforts are currently underway to investigate RELAP5-3D’s different behavior in predicting low-pressure two-phase instabilities. STAR-CCM+ was used to perform CFD analysis of the water-based test facility and provide simulation results for comparisons to experimental data. Efforts first focused on describing the characteristics of flow within the heated cavity. A study was performed on whether possible leakage flow between the two sides of the cavity could substantially impact and explain the results. An additional second assumption was examined which defined adiabatic side walls, so physical insulation structures were added to the models to allow conduction across this outer insulation. The results suggest that potential porosity of the insulation could be a major factor in the temperature distribution within the cavity and should be considered in any studies where it is desirable to know the cavity wall temperatures to higher accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Linking Transient Voltage to Spatially-Resolved Luminescence Imaging to Understand Reliability of Perovskite Photovoltaics: Preprint

In this work, we present a methodology to separate effects of perovskite device metastability from irreversible degradation, using stress/rest cycling under constant current bias while collecting a series of electroluminescence images and continuously monitoring voltage. We develop a simulation model and procedures for image processing to better understand the effects of ion parameters on the transient nature of voltage and evolving electroluminescence images.

41 EE - Solar Energy Technologies Office (EE-4S)↗

On the modes of nanosecond pulsed plasmas for combustion ignition of quiescent CH 4 -air mixtures

The effect of transient plasma modes on ignition kernel development are discussed here for a quiescent CH 4 -air combustion model system. A 10 ns high-voltage pulse was applied to a pin-to-pin electrode in lean fuel-air mixtures at room temperature and atmospheric pressure. High-impedance streamer, transient spark and low-impedance spark discharges were identified based on pulse waveforms of voltage and current. A sustained ignition kernel expansion was observed when the plasma discharge transitioned into a transient spark or spark discharge. The minimum ignition energy was obtained at the transient spark mode, which has less than a third of the energy or Coulomb transfer compared to the low-impedance spark. Employing repetitive 10-pulse sequence at 10 kHz, the lean-fuel limit was extended from an equivalence ratio of 0.6 for the single pulse ignition to 0.5. The use of repetitive pulses also allowed streamer breakdown or spark initiation to occur at a lower voltage.

CH 4↗