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At least 343 records · Page 19

Addressing the Challenge of Electrochemical Ionomer Oxidation in Future Anion Exchange Membrane Water Electrolyzers

Hydrogen production through anion-exchange membrane water electrolyzers (AEMWEs) offers cost advantages over proton-exchange membrane counterparts, mainly due to the good oxygen evolution reaction (OER) activity of platinum-group-metal-free catalysts in alkaline environments. However, the electrochemical oxidation of ionomers at the OER catalyst interface can decrease the local electrode pH, which limits AEMWE performance. Various strategies at the single-cell-level have been explored to address this issue. Here, this work reviews the current understanding of electrochemical ionomer oxidation and strategies to mitigate it, providing our perspective on each approach. Our analysis highlights the competitive adsorption strategy as particularly promising for mitigating ionomer oxidation. This Perspective also outlines future directions for advancing high-performance alkaline AEMWEs and other energy devices using hydrocarbon ionomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Engineering micromotion in Floquet prethermalization via space-time symmetries

We present a systematic framework for Floquet prethermalization under strong resonant driving, emphasizing the pivotal role of dynamical space-time symmetries. Our approach demonstrates how dynamical space-time symmetries map onto the projective static symmetry group of the prethermal Hamiltonian governing the prethermal regime. We introduce techniques for detecting dynamical symmetries through the time evolution of local observables, facilitating a detailed analysis of micromotion within each period and surpassing the limitations of conventional stroboscopic Floquet prethermal dynamics. To implement this framework, we present a prethermal protocol that preserves order-2 dynamical symmetry in a spin-ladder model, confirming the predicted relationships between the expectation values of local observables at distinct temporal points in the Floquet cycle, linked by this symmetry.

floquet systems↗

The Dynamics of Interstellar Asteroids and Comets within the Galaxy: An Assessment of Local Candidate Source Regions for 1I/’Oumuamua and 2I/Borisov

The low velocity of interstellar asteroid 1I/’Oumuamua with respect to our galaxy’s local standard of rest implies that it is young. Adopting the young age hypothesis, we assess possible origin systems for this interstellar asteroid and for 2I/Borisov, though the latter’s higher speed means it is unlikely to be young. First, their past trajectories are modeled under gravitational scattering by galactic components (“disk heating”) to assess how far back one can trace them. The stochastic nature of disk heating means that a back integration can only expect to be accurate to within 15 pc and 2 km s{sup −1} at −10 Myr, dropping steeply to 400 pc and 10 km s{sup −1} at −100 Myr, sharply limiting our ability to determine a precise origin. Nevertheless, we show that ’Oumuamua’s origin system likely is currently within 1 kpc of Earth, in the local Orion Arm. Second, we back integrate ’Oumuamua’s trajectory in order to assess source regions, emphasizing young systems and moving groups. Though disk heating allows for only a statistical link to source regions, ’Oumuamua passed through a considerable subset of the Carina and Columba moving groups when those groups were forming. This makes them perhaps the most plausible source region, if ’Oumuamua was ejected during planet formation or via intra-cluster interactions. We find three stars in the Ursa Major group, one brown dwarf, and seven other stars to have plausible encounters with 2I/Borisov, within 2 pc and 30 km s{sup −1}. These encounters’ high relative speeds mean none are likely to be the home of 2I/Borisov.

79 ASTRONOMY AND ASTROPHYSICS↗

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effective rationality for local unitary invariants of mixed states of two qubits

Abstract We calculate the field of rational local unitary invariants for mixed states of two qubits, by employing methods from algebraic geometry. We prove that this field is rational (i.e. purely transcendental), and that it is generated by nine algebraically independent polynomial invariants. We do so by constructing a relative section, in the sense of invariant theory, whose Weyl group is a finite abelian group. From this construction, we are able to give explicit expressions for the generating invariants in terms of the Bloch matrix representation of mixed states of two qubits. We also prove similar rationality results for the local unitary invariants of symmetrically mixed states of two qubits. We also provide a sketch of how to generalize our results to the case of an arbitrary number of qubits. Our results apply to both complex-valued and real-valued invariants.

Physics↗

Altermagnetism with non-collinear spins

Abstract Altermagnetism is introduced as a category of magnetic states with ‘collinear’ antiferromagnetic spins and alternating variations of local structures around spins in such a way that the symmetry allows typical ferromagnetic behaviors. Altermagnets exhibiting ferromagnetic behaviors without any external perturbations (type-I) turn out to belong to the ferromagnetic point group. Other altermagnets (type-II and type-III) can have ferromagnetic behaviors only with external perturbations such as electric current or stress, which conserve parity-time-reversal (PT) symmetry. All types of altermagnets themselves have broken PT symmetry. The concept of altermagnetism can be extended to accommodate non-collinear spins and multiple local-structure variations.

Materials Science↗

Group size mediates effects of intraspecific competition and forest structure on productivity in a recovering social woodpecker population

Conservation of endangered social wildlife in disturbance-prone forests is challenging because direct and indirect effects of management strategies developed at the time of species’ listing when population density is low may change under high-density conditions in locally recovered populations. Here, we used piecewise structural equation modeling to evaluate direct and indirect drivers of productivity in the federally endangered cooperatively breeding red-cockaded woodpecker Dryobates borealis (RCW) on Savannah River Site, South Carolina, USA. We estimated direct and indirect relationships among group size, neighboring group sizes, fledgling production, density of cavity tree clusters occupied by RCWs, area satisfying threshold criteria of ≥22 stems ha –1 of pines ≥35.6 cm diameter at breast height (dbh), <1.4 m 2 ha –1 basal area (BA) of hardwoods 7.6–22.9 cm dbh, and <6% hardwood canopy cover, and area treated with prescribed fire, and tested whether group size mediated indirect effects of area satisfying threshold criteria on fledgling production. Increases in area with ≥22 stems ha –1 of pines ≥35.6 cm dbh and <1.4 m 2 ha –1 BA of hardwoods 7.6–22.9 cm dbh, and area treated with prescribed fire, but not area with <6% hardwood canopy cover, had direct positive effects on group size. Group size and area treated with prescribed fire, but not area satisfying threshold criteria, had direct positive effects on fledgling production. The direct effect of neighboring group sizes on fledgling production was negative and smaller relative to the direct positive effect of group size on fledgling production. Overall, our results indicate positive direct effects of group size on fledgling production outweighed negative direct effects of neighboring group sizes, and that group size mediated positive indirect effects of area satisfying structural threshold criteria on fledgling production. These findings indicate that ongoing forest management aimed to increase area with ≥22 pines ha –1 ≥35.6 cm dbh and <1.4 m 2 ha –1 BA of hardwoods 7.6–22.9 cm dbh will promote large group sizes, which in turn improve fledgling production and offset costs of heightened competition with neighboring groups under high-density conditions. Additionally, positive effects of area treated with prescribed fire on RCW group size and fledgling production indicate prescribed fire has unique contributions to woodpecker productivity, likely via direct effects on forest structure and potentially indirect effects on arthropod prey available to foraging RCWs. Furthermore, by simultaneously accounting for multiple drivers of productivity in social wildlife, our study contributes to the understanding of how increases in social wildlife population sizes can alter previously documented habitat-fitness relationships.

prescribed fire↗

Local order of orthorhombic weberite-type Y 3 TaO 7 as determined by neutron total scattering and density functional theory calculations

Weberite-type oxides are a family of oxides with A 3 BO 7 stoichiometry that can adopt different space groups depending on chemical composition. There is a discrepancy in previous studies as to whether Y 3 TaO 7 is the orthorhombic C222 1 or the Ccmm space group. Here, we describe the short- and long-range structural properties of weberite-type Y 3 TaO 7 using neutron total scattering data, which has a high sensitivity to the oxygen sublattice. Simultaneous analysis of both short- and long-range structural data via conventional Rietveld and small box modelling demonstrates that Y 3 TaO 7 is best modeled as C222 1 . While the Ccmm describes equally well the long-range structure, pair distribution function analysis revealed that the local atomic configuration can be best modelled as C222 1 . This is corroborated by first-principles calculations that confirm the energetic preference of the C222 1 over Ccmm. Further, neutron total scattering data are reported for the first time for the Y 3 TaO 7 weberite-type ceramics.

36 MATERIALS SCIENCE↗

Solvent-induced membrane stress in biofuel production: molecular insights from small-angle scattering and all-atom molecular dynamics simulations

The disruptive effect of organic solvents on microbial membranes represents a significant challenge to the economical production of green fuels and value-added chemicals from lignocellulosic feedstocks. One route to overcoming this challenge is to engineer microbes with membranes capable of resisting organic solvent stresses. In this regard, it is useful to understand the mechanisms by which organic solvents disrupt typical biomembranes. In this study, molecular dynamics (MD) simulation, complemented by small-angle X-ray and neutron scattering (SANS/SAXS), provide a molecular-scale view of the disruption of a microbial model membrane by 1-butanol and tetrahydrofuran (THF), two common water–organic cosolvent mixtures of importance in biofuel production. Solvent interactions at the interface between the head-group and fatty acid tail regions lead to more dramatic membrane changes than interactions solely at the head-groups or tails. Although both organic solvents are found to partition into the membrane, the depth of solvent penetration into the membrane is quite different. Specifically, 1-butanol localizes near the interface between the lipid heads and tails at low concentrations, but partitions into both the head and tail regions at high concentrations. In contrast, THF, overall, partitions less than 1-butanol and prefers the lipid tail regions. Importantly, the presence of 1-butanol near the head/tail interface introduces drastic membrane changes not seen with THF. The organic solvent interactions with the lipids lead to membrane thinning and fluidization, but more so for 1-butanol than for THF. These results suggest that an aim for the future engineering of robust membranes could be to design lipid head groups that reduce the accumulation of organic solvents at the head–tail interface and that rational designs need also be cognizant of the different solvent-specific mechanisms responsible for membrane disruption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment

Abstract We introduce Crystal Edge Graph Attention Neural Network (CEGANN) workflow that uses graph attention-based architecture to learn unique feature representations and perform classification of materials across multiple scales (from atomic to mesoscale) and diverse classes ranging from metals, oxides, non-metals to hierarchical materials such as zeolites and semi-ordered mesophases. CEGANN can classify based on a global, structure-level representation such as space group and dimensionality (e.g., bulk, 2D, clusters, etc.). Using representative materials such as polycrystals and zeolites, we demonstrate its transferability in performing local atom-level classification tasks, such as grain boundary identification and other heterointerfaces. CEGANN classifies in (thermal) noisy dynamical environments as demonstrated for representative zeolite nucleation and growth from an amorphous mixture. Finally, we use CEGANN to classify multicomponent systems with thermal noise and compositional diversity. Overall, our approach is material agnostic and allows for multiscale feature classification ranging from atomic-scale crystals to heterointerfaces to microscale grain boundaries.

36 MATERIALS SCIENCE↗

Seawater Desalination Derived Entirely from Ocean Biomass

Solar-driven interfacial evaporation shows great prospects for seawater desalination with its rapid fast evaporation rate and high photothermal conversion efficiency. Here, a sustainable, biodegradable, non-toxic, and highly efficient full ocean biomass-based solar-driven evaporator is reported, which is composed of chitosan (CS) hydrogel as the hydratable skeleton and cuttlefish ink (CI) as the photothermal material. Under solar irradiation, the cuttlefish ink powder harvests solar energy and heats the surrounding water. Simultaneously, the water in the three-dimensional network of chitosan hydrogel is rapidly replenished by the interconnected porous structure and the hydrophilic functional groups attached to the polymer chains. With its enlarged evaporation surface, high solar absorptance, adequate water transportation, good salt drainage, and heat localization, the CI/CS-based evaporator achieves a remarkable evaporation rate of 4.1 kg m-2 h-1 under one sun irradiance (1 kW m-2) with high-quality freshwater yields. This full ocean biomass-based evaporator with abundant raw material availability provides new possibilities for an efficient, stable, sustainable, and environmentally friendly solar evaporator with guaranteed water quality.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

On the Effect of Beating during Nonlinear Frequency Chirping

Spectroscopic analyses of energetic particle (EP) driven bursts of MHD fluctuations in magnetically confined plasmas often exhibit chirps that occur simultaneously in groups of two or more. While the superposition of oscillations at multiple frequencies necessarily causes beating in the signal acquired by a localized external probe, self-consistent hybrid simulations of chirping EP modes in a JT-60U tokamak plasma have demonstrated the possibility of global beating, where the mode's electromagnetic field vanishes globally between beats and reappears with opposite phase [Bierwage et al., Nucl. Fusion 57, 016036 (2017)]. This implies that there can be a single coherent field mode that oscillates at multiple frequencies simultaneously when it is resonantly driven by multiple density waves in EP phase space. Conversely, this means that the EP density waves are mutually coupled and interfere with each other via the jointly driven field, a mechanism ignored in some theories of chirping. In this thesis-style treatise, we study the role of field pulsations in general and beating in particular using the Hamiltonian guiding center orbit-following code ORBIT with a reduced wave-particle interaction model in realistic geometry. Beating is found to drive the evolution of EP phase space structures. Additionally, a key mechanism is the pulsation of effective phase space islands combined with the alternation of their effective O- and X-points due to phase jumps between each beat. Observations: (1) Beating causes density wave fronts to advance radially in a pulsed manner and the resulting chirps become staircase-like. (2) The pulsations facilitate convective transfer of material between neighboring layers of phase space density waves. On the one hand, this may inhibit the early detachment of solitary phase space vortices. On the other hand, it facilitates the accumulation of hole and clump fragments into larger structures. (3) Long-range chirping is observed when massive holes or clumps detach and drift away from the turbulent belt around the seed resonance. It is remarkable that the detached vortices remain robust and,on average, maintain their concentric nested layers while being visibly perturbed by the field's continued beating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Koopman Operator Methods for Global Phase Space Exploration of Equivariant Dynamical Systems

In this paper, we develop the Koopman operator theory for dynamical systems with symmetry. In particular, we investigate how the Koopman operator and eigenfunctions behave under the action of the symmetry group of the underlying dynamical system. Further, exploring the underlying symmetry, we propose an algorithm to construct a global Koopman operator from local Koopman operators. In particular, we show, by exploiting the symmetry, data from all the invariant sets are not required for constructing the global Koopman operator; that is, local knowledge of the system is enough to infer the global dynamics.

Sinha, Subhrajit↗

Clean Cities Coalitions: Advancing Affordable, Domestic Transportation Fuels and Technologies Across the Country

A coordinated group of more than 75 active coalitions serve as the foundation of Clean Cities, working in communities across the country to help local decision makers and fleets understand and implement alternative and renewable fuels, idle-reduction measures, fuel economy improvements, new mobility choices, and emerging transportation technologies. The U.S. Department of Energy's (DOE) Vehicle Technologies Office (VTO) facilitates national coordination of the coalitions through its Technology Integration Program. Together, Clean Cities coalitions and VTO focus on advancing affordable, domestic transportation fuels, energy efficient mobility systems, and other fuel-saving technologies and practices.

ADVANCED PROPULSION SYSTEMS↗

Grid-connected heat pump water heater benefits for low-income households in the Southeastern United States

Energy efficient heat pump water heaters (HPWHs) reduce customer energy costs; grid-connected controls further increase HPWH value by enabling energy storage and shifting demand to cheaper, off-peak periods. However, a HPWH’s first cost premium can put it out of reach for low-income customers. This paper will present results of an ongoing study exploring the benefits of load shifting HPWHs for 24 low-income households, aiming to support increased product deployment in this demographic. The study uses EcoPort modules to shift HPWH load for a study sample consisting primarily of low-income adults and seniors in North Carolina. Building upon prior studies, the study’s HPWH operating schedules are designed to maximize shifted energy and minimize participant electricity costs based on local time-of-use rates. The study documents load profiles of grid-connected HPWHs in a less-studied demographic group and explores how certain groups may have particularly flexible loads due to their unique usage profiles. The results are relevant for HPWH product performance in the Southeast. The study will quantify HPWH load shifting performance during North Carolina’s hot summer, temperate shoulder, and occasionally sub-freezing winter seasons, and the study includes installations in conditioned, semi-conditioned, and unconditioned spaces. Finally, study results will also explore how controlled HPWHs can provide value to the regional grid by reducing seasonal peaks via demand response. Lessons learned include HPWH acceptance for low-income and senior users, best practices for maintaining HPWH connectivity among users without prior product experience, and strategies to leverage remote monitoring to ensure optimal operation and enhance HPWH reliability.

Urigwe, Daniela↗

Parametric model-order reduction for radiation transport using multi-resolution proper orthogonal decomposition

For parametric high-fidelity simulations, it is often desirable to utilize a reduced-order model (ROM) to emulate, at a reduced computational cost, parametric solutions of the governing partial differential equations (PDEs) for unseen parameter values. One commonly employed option is to utilize a data-driven, projection-based ROM supplemented with subspace identification via proper orthogonal decomposition (POD). POD discovers the ROM subspace by computing the singular value decomposition (SVD) of a set of training data from the full-order model (FOM). In streaming-dominated radiation transport simulations with localized sources, solutions often greatly vary over the spatial domain by many orders of magnitude. In such cases, machine-precision arithmetic can be insufficient to obtain an accurate SVD, resulting in a poorly performing ROM. We present a method called multiresolution POD (mrPOD) that mitigates these inaccuracies. The mrPOD method works by decomposing the spatial domain into regions and performing proper orthogonal decomposition on the training dataset separately in each region. In conclusion, mrPOD is tested on single energy group and multigroup atmospheric shielding transport problems and is shown to outperform classic POD.

42 ENGINEERING↗

Improved Particle Swarm Algorithm Using Rubik’s Cube Topology for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g., renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as reducing power loss and stabilizing the main power grid. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. Additionally, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush–Kuhn–Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence-based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubik’s Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubik’s Cube topology-based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology-based PSO and its scalability on larger scale applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Generalized global symmetries of T[ M ] theories. Part I

We study reductions of 6d theories on a d-dimensional manifold Md, focusing on the interplay between symmetries, anomalies, and dynamics of the resulting (6 – d)-dimensional theory T[M d ]. We refine and generalize the notion of “polarization” to polarization on Md, which serves to fix the spectrum of local and extended operators in T[M d ]. Another important feature of theories T[M d ] is that they often possess higher-group symmetries, such as 2-group and 3-group symmetries. We study the origin of such symmetries as well as physical implications including symmetry breaking and symmetry enhancement in the renormalization group flow. To better probe the IR physics, we also investigate the ’t Hooft anomaly of 5d Chern-Simons matter theories. The present paper focuses on developing the general framework as well as the special case of d = 0 and 1, while an upcoming paper will discuss the case of d = 2, 3 and 4.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗