Genetic and plastic rewiring of food webs under climate change
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Environmental Sciences & Ecology↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Molecular simulation of liquid–vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models
Scaled-charge models have been recently introduced for molecular simulations of electrolyte solutions and molten salts to attempt to implicitly represent polarizability. Although these models have been found to accurately predict electrolyte solution dynamic properties, they have not been tested for coexistence properties, such as the vapor pressure of the melt. In this work, we evaluate the vapor pressure of a scaled-charge sodium chloride (NaCl) force field and compare the results against experiments and a non-polarizable full-charge force field. The scaled-charge force field predicts a higher vapor pressure than found in experiments, due to its overprediction of the liquid-phase chemical potential. Reanalyzing the trajectories generated from the scaled-charge model with full charges improves the estimation of the liquid-phase chemical potential but not the vapor pressure.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Impact of neutrino flavor conversions on neutron star merger dynamics, ejecta, nucleosynthesis, and multimessenger signals
We present numerical relativity simulations of binary neutron star mergers incorporating neutrino flavor transformations triggered by fast flavor instability, quantum many-body effects, or potential beyond standard model physics. In both long-lived and short-lived remnant scenarios, neutrino flavor conversions modify species-dependent neutrino luminosities and mean energies, and drive the matter towards more neutron rich conditions. They produce up to more neutron rich ejecta and significantly boost the r-process yields, especially in low-density, near-equatorial outflows. We identify regions unstable to fast flavor instabilities and find that these instabilities persist despite flavor conversions. We further test the sensitivity to the equilibration timescale of the flavor conversions, finding that slower flavor conversions can interact with thermodynamic equilibration, and increase the neutron richness of the ejecta. Flavor conversions may also contribute to stronger gravitational wave and neutrino emissions, pointing to a correlation between neutrino transport and merger dynamics. Furthermore, these results highlight the potential impact of flavor conversions while motivating future work to improve on theoretical understanding of flavor instabilities in global simulations.
79 ASTRONOMY AND ASTROPHYSICS↗
Data‐Driven Engineering of Thermostable Collagen‐Mimetic Peptoid Triple Helices
Collagen-mimetic peptides (CMPs) are engineered molecules designed to replicate the triple-helical structure of natural collagen. A repeating x–y-Gly sequence is the defining motif of CMPs and is critical to their triple-helical structure and stability. Substitutions to the residues occupying the x and y positions present a means to modulate the CMP structure and properties. Peptoid residues—N-substituted glycine derivatives—present an attractive potential substitution due to their thermal stability, proteolytic resistance, biocompatibility, and diverse palette of non-natural side chains, but also tend to introduce a high degree of backbone flexibility that can diminish the stability of the triple helix. In this work, we report a computational active learning cycle comprising molecular dynamics simulation, Gaussian process regression, and Bayesian optimization to computationally identify a number of promising peptoid substitutions predicted to stabilize the desired quaternary structure through side chain interactions and produce stable peptoid-based collagen-like triple helices. To experimentally test the computational predictions, a top candidate identified by the screen was synthesized and imaged using scanning electron microscopy to resolve fibril-like bundles consistent with collagen-like triple helices. This work predicts a number of CMP peptoid substitutions capable of forming stable triple-helical structures, presents a generalizable design strategy for engineering desired peptoid structures, and opens new avenues for the design of peptoid-based biomimetic materials.
active learning↗
Relation Between the Defect Interactions and the Serration Dynamics in a Zr-Based Bulk Metallic Glass
For this study, the effects of thermal annealing and compressive strain rate on the complexity of the serration behavior in a Zr-based bulk metallic glass (BMG) was investigated. Here, as-cast and thermally-annealed (300 °C, 1 week) Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 BMG underwent room-temperature compression tests in the unconstrained condition at strain rates of 2 × 10 -5 s -1 and 2 × 10 -4 s -1 . The complexity of the serrated flow was determined, using the refined composite multiscale entropy technique. Nanoindentation testing and X-ray diffraction characterization were performed to assess the changes in the microstructure and mechanical properties of the BMG that occurred during annealing. The results indicated that the BMG did not crystallize during annealing in the prescribed heating condition. Nanoindentation tests revealed that annealing led to a significant increase in the depth-dependent nanoindentation hardness and Young’s modulus, which were attributed to the structural relaxation in the glass. Furthermore, both annealing and an increased strain rate resulted in a marked enhancement in the complexity of the serrated flow during compression. It was concluded that the increase in the sample entropy with increasing strain rate is related to an increase in the number of defect interactions during the serrated flow.
36 MATERIALS SCIENCE↗
Wind Energy Accomplishments and Year-End Performance Report: Fiscal Year 2022
Four decades ago, construction was just beginning on experimental turbines at the National Wind Technology Center (NWTC). Today, the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL) facility is the centerpiece of the laboratory's Flatirons Campus, a world-class hub for renewable energy research. The nation's shift to 100% clean electricity by 2035 will require a mix of renewable energy sources and strategies - and together, wind and solar energy could account for 60% to 80% of that clean energy resource. In Fiscal Year (FY) 2022, NREL scientists, engineers, and analysts contributed to these visionary goals through their wind energy research. As wind innovations push into new areas, NREL continues to play a vital role in advancing technology and addressing deployment barriers in pursuit of more efficient, reliable, and predictable wind energy systems. FY 2022 wind research and development explored the potential for dramatic growth in land-based systems, the launch of the nation's first commercial-scale offshore installations, and transmission infrastructure buildout. Land-based wind energy is one of the most cost-effective electricity supply options - but utility-scale deployment will require up to 10 times the current number of turbines. An NREL plan addressed this need to accelerate U.S. wind technology rollout at distributed and utility scales. Another project conducted by NREL and the Pacific Northwest National Laboratory (PNNL) helps position the nation's first major offshore wind corridor for success. The WETO-funded Atlantic Offshore Wind Transmission Study is evaluating options for balancing electricity supply and demand, while supporting resilience of the grid and marine industries. WETO, NREL, and other partners are working to enable the enormous supply chain and workforce changes the U.S. wind energy industry will need to meet net-zero-carbon-emissions targets. As part of a seminal series of DOE-funded supply chain studies, NREL analysts reported on the trade-offs involved in manufacturing large volumes of wind technologies, while addressing cost, workforce, and logistics issues. All of this research is supported by NREL's outstanding research teams, tools, data, and facilities. A WETO-funded international wind energy field campaign, the American WAKE experimeNt (AWAKEN), has brought together experts from NREL, PNNL, and Sandia National Laboratories to create the world's most comprehensive set of high-resolution data on wind energy atmospheric phenomenon. This study could lead to more accurate predictions of losses from turbine-to-turbine wake interactions, eventually helping wind plants capture more energy and operators save millions of dollars. In addition, NREL researchers developed testing, modeling, and analysis tools to improve the security of power grids by identifying wind power plant dynamic stability problems. A new Stochastic Soaring Raptor Simulator (SSRS) protects golden eagles from turbine encounters by predicting flight paths. This report provides more detail on these top achievements and other accomplishments made by NREL and its partners during FY 2022 (between October 1, 2021, and September 30, 2022).
accomplishments↗
Reexpansion of charged nanoparticle assemblies in concentrated electrolytes
Electrostatic forces in solutions are highly relevant to a variety of fields, ranging from electrochemical energy storage to biology. However, their manifestation in concentrated electrolytes is not fully understood, as exemplified by counterintuitive observations of colloidal stability and long-ranged repulsions in molten salts. Highly charged biomolecules, such as DNA, respond sensitively to ions in dilute solutions. Here, we use non-base-pairing DNA-coated nanoparticles (DNA-NP) to analyze electrostatic interactions in concentrated salt solutions. Despite their negative charge, these conjugates form colloidal crystals in solutions of sufficient divalent cation concentration. We utilize small-angle X-ray scattering (SAXS) to study such DNA-NP assemblies across the full accessible concentration ranges of aqueous CaCl 2 , MgCl 2 , and SrCl 2 solutions. SAXS shows that the crystallinity and phases of the assembled structures vary with cation type. For all tested salts, the aggregates contract with added ions at low salinities and then begin expanding above a cation-dependent threshold salt concentration. Wide-angle X-ray scattering (WAXS) reveals enhanced positional correlations between ions in the solution at high salt concentrations. Complementary molecular dynamics simulations show that these ion–ion interactions reduce the favorability of dense ion configurations within the DNA brushes below that of the bulk solution. Measurements in solutions with lowered permittivity demonstrate a simultaneous increase in ion coupling and decrease in the concentration at which aggregate expansion begins, thus confirming the connection between these phenomena. Our work demonstrates that interactions between charged objects continue to evolve considerably into the high-concentration regime, where classical theories project electrostatics to be of negligible consequence.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Fluid structure interaction of a subaqueous pendulum: Analyzing the effect of wake correction via large eddy simulations
The dynamic behavior of a subaqueous cylindrical pendulum and corresponding flow dynamics are investigated. The objectives were twofold: (i) to examine whether the two-dimensional model equations sufficiently capture the three-dimensional dynamics and (ii) to investigate the emerging three-dimensional vortical flow structures. Large eddy simulations with two-way coupling fluid structure interaction were carried out using the immersed boundary method to simulate the motion of the pendulum and its interactions with the initially stagnant water. The resulting pendulum motion is compared against measured data obtained in a series of experimental tests to validate the simulation results and the model equations with and without wake corrections. An analysis of the flow vorticity revealed the development of a vortex ring during the first swing and the formation of tip vortices. The evolution of the vortex rings emerging from the motion of the subaqueous cylindrical pendulum was visualized using Q-criteria showing a reasonable agreement with vortical structures observed in the experiment using particle imaging velocimetry. The hydrodynamic moments acting on the simulated pendulum and the moments calculated from the model equations are analyzed. Using the insights from these numerical simulations, a modification of the wake correction is proposed to enhance the accuracy of the rate of decay and period. The transient effect of coherent flow on pendulum dynamics, especially the added mass effect, is discussed.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Self‐Healable Poly(ionic liquid) Copolymers Driven by Polar and Dipolar Forces
Abstract Commodity aliphatic and aromatic acrylic‐based copolymers self‐heal due to ubiquitouskey‐and‐lock,ring‐and‐lock, andfluorophilic‐σ‐lockvan der Waals (vdW) interactions. However, the role of these interactions in the presence of covalently copolymerized ionic liquid (IL) is not known. This study is driven by the hypothesis that covalently incorporated cation–anion pairs to form poly(ionic liquid) copolymers (PILCs) can perturb inter‐ or intra‐chain vdW interactions reflected in mechanical and electrical responses. To test this hypothesis, we synthesized a series of PILCs comprising of pentafluorostyrene (PFS) and imidazolium‐based IL monomers with variable‐length aliphatic tails (methyl and butyl). Using a combination of 2D 1 H‐ 1 H and 19 F ‐ 19 F NOESY NMR and FTIR measurements supplemented by molecular dynamic (MD) simulations, these studies demonstrate that preferentially alternating/random PILCs topologies facilitate self‐healing. The introduction of cation–anion moieties modifies thefluorophilic‐σ‐lockinteractions and, along with longer aliphatic tails ─(CH 2 ) 3 CH 3 covalently attached to the imidazolium cation, enhances cation‐anion mobility, thus faster recovery from mechanical damage occurs. These findings underline how precise control over dipolar and ionic interactions through copolymer composition enables self‐healing in PILCs. These insights may open pathways for designing sustainable, mechanically resilient materials for applications in energy storage and energy harvesting.
Chemistry↗
Instability and turbulent relaxation in a stochastic magnetic field
An analysis of instability dynamics in a stochastic magnetic field is presented for the tractable case of the resistive interchange. Externally prescribed static magnetic perturbations convert the eigenmode problem to a stochastic differential equation, which is solved by the method of averaging. The dynamics are rendered multi-scale, due to the size disparity between the test mode and magnetic perturbations. Maintaining quasi-neutrality at all orders requires that small-scale convective cell turbulence be driven by disparate scale interaction. Here, the cells in turn produce turbulent mixing of vorticity and pressure, which is calculated by fluctuation-dissipation type analyses, and are relevant to pump-out phenomena. The development of correlation between the ambient magnetic perturbations and the cells is demonstrated, showing that turbulence will 'lock on' to ambient stochasticity. Magnetic perturbations are shown to produce a magnetic braking effect on vorticity generation at large scale. Detailed testable predictions are presented. The relations of these findings to the results of available simulations and recent experiments are discussed.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Food web dynamics drive variation in Smallmouth Bass Micropterus dolomieu mercury contamination in protected Southern Appalachian streams
Mercury is a global pollutant that threatens otherwise protected aquatic ecosystems. Mercury food web dynamics are not well understood in streams with no point sources of contamination but have the potential to concentrate this dangerous pollutant in upper trophic level consumers. A 2016 study revealed that mercury concentrations of Smallmouth Bass Micropterus dolomieu varied between three streams in Great Smoky Mountains National Park (GSMNP), Tennessee, USA. We tested the hypothesis that food web interactions drive spatial variation in mercury concentrations of the apex predator of protected stream ecosystems. We measured carbon and nitrogen stable isotope ratios, and mercury concentrations of eight food web components of GSMNP streams including basal resources, intermediate consumers, and Smallmouth Bass, the apex predator. Mean THg concentrations of basal resources did not differ between streams, but the spatial pattern of concentrations of intermediate consumers mirrored Smallmouth Bass. Relationships between organismal contaminant concentrations and trophic level were positive in all three streams, indicating biomagnification is occurring in the protected streams of GSMNP. Furthermore, our findings indicate that mercury dynamics in intermediate trophic levels, rather than differences in basal resource concentrations, may drive differences in mercury contamination of apex predators of the protected stream ecosystems of GSMNP.
Bioaccumulation↗
Off-harmonic optical probing of high intensity laser plasma expansion dynamics in solid density hydrogen jets
Due to the non-linear nature of relativistic laser induced plasma processes, the development of laser-plasma accelerators requires precise numerical modeling. Especially high intensity laser-solid interactions are sensitive to the temporal laser rising edge and the predictive capability of simulations suffers from incomplete information on the plasma state at the onset of the relativistic interaction. Experimental diagnostics utilizing ultra-fast optical backlighters can help to ease this challenge by providing temporally resolved inside into the plasma density evolution. We present the successful implementation of an off-harmonic optical probe laser setup to investigate the interaction of a high-intensity laser at 5.4 x 10 21 W/cm 2 peak intensity with a solid-density cylindrical cryogenic hydrogen jet target of 5μm diameter as a target test bed. The temporal synchronization of pump and probe laser, spectral filtering and spectrally resolved data of the parasitic plasma self-emission are discussed. The probing technique mitigates detector saturation by self-emission and allowed to record a temporal scan of shadowgraphy data revealing details of the target ionization and expansion dynamics that were so far not accessible for the given laser intensity. Plasma expansion speeds of up to (2.3 ± 0.4)x 10 7 m/s followed by full target transparency at 1.4ps after the high intensity laser peak are observed. A three dimensional particle-in-cell simulation initiated with the diagnosed target pre-expansion at -0.2ps and post processed by ray tracing simulations supports the experimental observations and demonstrates the capability of time resolved optical diagnostics to provide quantitative input and feedback to the numerical treatment within the time frame of the relativistic laser-plasma interaction.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
3D Cell-centered hydrodynamics with subscale closure model and multi-material remap
We extend a higher-order finite volume cell-centered hydrodynamic (CCH) formulation to include an interface-aware subscale closure model and a multi-material remap for simulating 3D compressible hydrodynamic problems within an arbitrary Lagrangian-Eulerian (ALE) framework. This CCH formulation involves a multidirectional approximate Riemann solution using quadratic polynomial reconstructions of the stress tensor and the velocity. At the subscale level, we determine pair-wise material interactions by solving a distinct approximate Riemann problem at the common interface, using the volume of fluids (VOF) method to find the interface. Material interactions are constrained to ensure smooth pressure equilibration among materials. The accuracy and robustness of the ALE method is demonstrated by simulating a suite of 3D Cartesian multi-material problems covering both gas and solid dynamics, where each test case has two or more materials.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Ultrafast kinetics of the antiferromagnetic-ferromagnetic phase transition in FeRh
Understanding how fast short-range interactions build up long-range order is one of the most intriguing topics in condensed matter physics. FeRh is a test specimen for studying this problem in magnetism, where the microscopic spin-spin exchange interaction is ultimately responsible for either ferro- or antiferromagnetic macroscopic order. Femtosecond laser excitation can induce ferromagnetism in antiferromagnetic FeRh, but the mechanism and dynamics of this transition are topics of intense debates. Employing double-pump THz emission spectroscopy has enabled us to dramatically increase the temporal detection window of THz emission probes of transient states without sacrificing any loss of resolution or sensitivity. It allows us to study the kinetics of emergent ferromagnetism from the femtosecond up to the nanosecond timescales in FeRh/Pt bilayers. Our results strongly suggest a latency period between the initial pump-excitation and the emission of THz radiation by ferromagnetic nuclei.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Hydrological Control on Soil Redox Condition and Carbon Loss of Coastal Wetland Under Sea-Level Rise
Coastal wetlands are critical carbon sinks with their biogeochemical and ecological functioning shaped by dynamic hydrological conditions that are increasingly influenced by climate change. A key unresolved question is how hydrologic flow, vegetation response, and rising sea levels interact to regulate soil redox condition and carbon loss in coastal wetlands. Using a field-tested hydrological–biogeochemical–ecological modeling framework, we reveal how the interplay between terrestrial groundwater discharge and tidal fluctuations generates complex groundwater flow patterns at the terrestrial–aquatic interface, and how these patterns modulate soil redox conditions, in turn influencing soil organic matter decomposition and carbon loss. Notably, rising sea levels suppress soil CO2 emissions while reducing lateral dissolved carbon losses, thereby enhancing litter carbon sequestration under anoxic conditions. As vegetation responds to sea-level rise and carbon inputs diminish, litter carbon subsequently declines. These findings underscore a critical hydrological control on carbon cycling, advancing our understanding of coastal ecosystem resilience in a warming world.
Chen, Kewei [ORNL] (ORCID:000000032580514X)↗
Higher symmetry breaking and nonreciprocity in a driven-dissipative Dicke model
Higher symmetries in interacting many-body systems often give rise to new phases and unexpected dynamical behavior. Here, we theoretically investigate a variant of the Dicke model with higher-order discrete symmetry, resulting from complex-valued coupling coefficients between quantum emitters and a bosonic mode. We propose a driven-dissipative realization of this model focusing on optomechanical response of a driven atom tweezer array comprised of 𝑛 subensembles and placed within an optical cavity, with the phase of the driving field advancing stepwise between subensembles. Examining stationary points and their dynamical stability, we identify a phase diagram for 𝑛≥3 with three distinctive features: a ℤ 𝑛 (ℤ 2𝑛 ) symmetry-breaking superradiant phase for even (odd) 𝑛, a normal unbroken-symmetry phase that is dynamically unstable due to nonreciprocal forces between emitters, and a first-order phase transition separating these phases. This 𝑛-phase Dicke model may be equivalently realized in a variety of optomechanical or optomagnonic settings, where it can serve as a test bed for studying high-order symmetry breaking and nonreciprocal interactions in open systems.
Non-reciprocal propagation↗
Dynamic Interaction of Grid-Forming and Grid-Following Inverters with Synchronous Generators in Hybrid Power Plants
As the integration of renewable energy resources such as wind and solar generation continues to grow, the use of hybrid power plants with both synchronous machines and power electronic inverters operating in parallel becomes more common. This paper studies the impact on small-signal stability for these pairs of devices, first as an isolated two-device system and then as part of a 9-bus test system. Each operational scenario was studied with both a grid-following inverter and a grid-forming inverter. In each scenario, the state variables associated with the synchronous generator's excitation system were found to be responsible for the inception of instability. These results underscore the importance of accurate modeling of excitation systems when modeling power systems with hybrid power plants.
hybrid power plant↗
Nanobodies against the metal binding domains of ATP7B as tools to study copper transport in the cell
Abstract Nanobodies are genetically engineered single domain antibodies derived from the unusual heavy-chain only antibodies found in llamas and camels. The small size of the nanobodies and flexible selection schemes make them uniquely versatile tools for protein biochemistry and cell biology. We have developed a panel of nanobodies against the metal binding domains of the human copper transporter ATP7B, a multidomain membrane protein with a complex regulation of enzymatic activity and intracellular localization. To enable the use of the nanobodies as tools to investigate copper transport in the cell, we characterized their binding sites and affinity by isothermal titration calorimetry and NMR. We have identified nanobodies against each of the first four metal binding domains of ATP7B, with a wide affinity range, as evidenced by dissociation constants from below 10−9 to 10−6 M. We found both the inhibitory and activating nanobodies among those tested. The diverse properties of the nanobodies make the panel useful for the structural studies of ATP7B, immunoaffinity purification of the protein, modulation of its activity in the cell, protein dynamics studies, and as mimics of copper chaperone ATOX1, the natural interaction partner of ATP7B.
Uhlemann, Eva-Maria E.↗