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At least 217 records · Page 12

Parallel computing for power system climate resiliency: Solving a large-scale stochastic capacity expansion problem with mpi-sppy

Here we propose a nodal stochastic generation and transmission expansion planning model that incorporates the output from high-resolution global climate models through load and generation availability scenarios. We implement our model in Pyomo and perform computational studies on a realistically-sized test case of the California electric grid in a high performance computing environment. We propose model reformulations and algorithm tuning to efficiently solve this large problem using a variant of the Progressive Hedging Algorithm. We utilize the parallelization capabilities and overall versatility of mpi-sppy, exploiting its hub-and-spoke architecture to concurrently obtain inner and outer bounds on an optimal expansion plan. Initial results show that instances with 360 representative days on a system with over 8,000 buses can be solved to within 5% of optimality in under 4 h of wall clock time, a first step towards solving a large-scale power system expansion planning problem across a wide range of climate-informed operational scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Controlling Nanoscale Pore Size and Wall Composition in Polycarbonate Membranes via Atomic Layer Deposition and Sequential Infiltration Synthesis: Implications for High Water Permeance

Polymer membranes have a wide variety of applications, ranging from water treatment to energy storage. Many of these applications require precise control over the membrane porosity and surface chemistry. In this study, we explore the modification of isoporous polycarbonate (PC) track-etched membranes (PCTEs) by atomic layer deposition (ALD) and sequential infiltration synthesis (SIS) to tune the pore size and the pore wall surface chemistry. We first performed a detailed study of Al 2 O 3 ALD and SIS in PCTE using a variety of in situ and ex situ measurements. We discovered that short precursor exposure times are critical to achieve conformal Al 2 O 3 ALD in the PCTE nanopores, while longer precursor exposure times resulted in Al 2 O 3 SIS within the bulk of the PC leaving the membranes brittle. Next, we tuned the PCTE pore size via Al 2 O 3 ALD and studied its effect on the water contact angle and the water permeance. Here, we found that the membranes became more hydrophilic, and the permeance decreased with increasing ALD Al 2 O 3 cycles. Finally, we studied the effect of hydrophilic (SnO 2 )/hydrophobic (In 2 O 3 ) ALD metal oxide coatings on membrane properties. We found that the most hydrophilic SnO 2 showed the highest water flux and the least hydrophilic In 2 O 3 showed the lowest water flux through the PCTE membranes. Our results demonstrate that ALD is an effective method to tune the surface and transport properties of PCTE membranes, but care must be exercised to avoid SIS and bulk modification of the polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall

Plant cell walls are complex systems that exhibit the characteristics of both rigid and soft material depending on their external perturbations. The three main polymeric components in a plant primary cell wall are cellulose fibrils, hemicellulose, and pectins. These components interact in a hierarchical fashion giving rise to mesoscale structural features such as cellulose bundles, lamella stacking, and so on. Although several studies have focused on understanding these unique structural features, a clear picture linking them to cell wall mechanics is still lacking. As a first step toward this goal, a phenomenological model of plant cell wall has been developed in this work by using available experimental data to investigate the underlying connections between mesoscale structural features and the motions of fibrils during deformation. In this model cellulose fibrils exhibit motions such as angular reorientations and kinking upon forced stretching. Furthermore, these motions are dependent on the orientation of fibrils with respect to the stretch direction, i.e., fibrils that are at an angle to the stretch direction exhibit predominant angular reorientations, while fibrils transverse to the stretch direction undergo kinking as a result of transverse compression. Varying the chain length of pectin had negligible effects on these motions. One of the main contributions from this work is the development of a simple model that can be easily fine-tuned to test other hypotheses and extended to include additional experimental knowledge about the structural aspects of cell walls in the future.

36 MATERIALS SCIENCE↗

First results of Ne shattered pellet injection for mitigating plasma disruption with full metal wall in EAST tokamak

Disruption mitigation poses a significant and unresolved challenge for ITER and future fusion reactor devices. To mitigate the effect of plasma disruption, a Shattered Pellet Injection (SPI) system has been developed and the first rapid shutdown experiments have been successfully performed in the Experimental Advanced Superconducting Tokamak with full metal wall. The experiments confirmed the system’s capability to inject 5 mm diameter neon (Ne) pellets at velocities ranging from 100 to 400 m s −1 , with a maximum injected quantity of 13.2 Pa m 3 . Compared to unmitigated disruptions, the total radiation power was significantly higher with the respective use of SPI and Massive Gas Injection (MGI). Additionally, the radiation distribution and divertor heat flux were compared between SPI and MGI methods. The results demonstrated that SPI exhibited shorter cooling time, stronger core radiation and more uniform poloidal radiation distribution compared to MGI, indicating deeper deposition using SPI. Furthermore, during plasma shutdown, the electron temperature and peak heat flux near outer divertor strike points were reduced by 40% and 50% respectively, with SPI, in comparison to MGI. These findings serve as a valuable reference for implementing SPI technology as the baseline approach for disruption mitigation in ITER.

EAST↗

Saccharomyces cerevisiae CellWall Remodeling in the Absence of Knr4 and Kre6 Revealed by Nano-FourierTransform Infrared Spectroscopy

The cell wall integrity (CWI) signaling pathway regulates yeast cell wall biosynthesis, cell division, and responses to external stress. The cell wall, comprised of a dense network of chitin, β-1,3- and β-1,6- glucans, and mannoproteins, is very thin, <100 nm. Alterations in cell wall composition may activate the CWI pathway. Saccharomyces cerevisiae, a model yeast, was used to study the role of individual wall components in altering the structure and biophysical properties of the yeast cell wall. Near-field Fourier transform infrared spectroscopy (nano-FT-IR) was used for the first direct, spectrochemical identification of cell wall composition in a background (wild-type) strain and two deletion mutants from the yeast knock-out collection: kre6Δ and knr4Δ. Killer toxin resistant 6 (Kre6) is an integral membrane protein required for biosynthesis of β-1,6-glucan, while Knr4 is a cell signaling protein involved in the control of cell wall biosynthesis, in particular, biosynthesis and deposition of chitin. Complementary spectral data were obtained with far-field (FF)-FT-IR, in transmission, and with attenuated total reflectance (ATR) spectromicroscopy with 3 –10 μm wavelength-dependent spatial resolution. The FF-FT-IR spectra of cells and spectra of isolated cell wall components showed that components of the cell body dominated transmission spectra and were still evident in ATR spectra. In contrast, the nano-FT-IR at ~25 nm spatial resolution could be used to characterize the yeast wall chemical structure. Our results show that the β-1,6-glucan content is decreased in kre6Δ, while all glucan content is decreased in the knr4Δ cell wall. The latter may be thinner than in wild type, since not only are mannan and chitin detectable by nano-FT-IR, but also lipid membranes and protein, indicative of cell interior.

59 BASIC BIOLOGICAL SCIENCES↗

Wall modes and the transition to bulk convection in rotating Rayleigh-Bénard convection

We investigate states of rapidly rotating Rayleigh-Bénard convection in a cylindrical cell over a range of Rayleigh numbers 3 × 10 5 ≤ Ra ≤ 5 × 10 9 and Ekman numbers 10 − 6 ≤ Ek ≤ 10 − 4 for Prandtl number Pr = 0.8 and aspect ratios 1 / 5 ≤ Γ ≤ 5 using direct numerical simulations. We characterize, for perfectly insulating sidewall boundary conditions, the first transition to convection via wall mode instability and the nonlinear growth and instability of the resulting wall mode states, including a secondary transition to time dependence. We show how the radial structure of the vertical velocity u z and the temperature T is captured well by the linear eigenfunctions of the wall mode instability where the radial width of u z is δ u z ∼ Ek 1 / 3 r / H whereas δ T ∼ e − k r ( k is the wave number of a laterally infinite wall mode state). The disparity in spatial scales for Ek = 10 − 6 means that the heat transport is dominated by the radial structure of u z since T varies slowly over the radial scale δ u z . We further describe how the transition to a state of bulk convection is influenced by the presence of the wall mode states. We use temporal and spatial scales as measures of the local state of convection and the Nusselt number Nu as representative of global transport. Our results elucidate the evolution of the wall state of rotating convection and confirm that wall modes are strongly linked with the boundary zonal flow being the robust remnant of nonlinear wall mode states. We also show how the heat transport ( Nu ) contributions of wall modes and bulk modes are related and discuss approaches to disentangling their relative contributions. Published by the American Physical Society 2024

58 GEOSCIENCES↗

Turbine airfoil with leading edge cooling passage(s) coupled via plenum to film cooling holes, and related method

A turbine airfoil includes a body including a wall defining pressure and suction sides, and a leading edge extending between the pressure and suction sides. A cooling circuit inside the wall of the body includes at least one of: a) a suction side to pressure side cooling sub-circuit including a first cooling passage(s) extending from the suction side to the pressure side around the leading edge to a first plenum, and a plurality of first film cooling holes communicating with the first plenum and extending through the wall on the pressure side; and b) a pressure side to suction side cooling sub-circuit including second cooling passage(s) extending from the pressure side to the suction side around the leading edge to a second plenum, and a plurality of second film cooling holes communicating with the second plenum and extending through the wall on the suction side.

Lacy, Benjamin Paul↗

Parameter-free prediction of phase transition in PbTiO 3 through combination of quantum mechanics and statistical mechanics

Thermodynamics of ferroelectric materials and their ferroelectric to paraelectric (FE-PE) transitions is commonly described by the phenomenological Landau theory and more recently by effective Hamiltonian and various potentials, all with model parameters fitted to experimental or theoretical data. Here, in this work, we show that the zentropy theory, which considers the total entropy of a system as a weighted sum of entropies of configurations that the system may experience and the statistical entropy among the configurations, can predict the FE-PE transition without fitting parameters. For PbTiO 3 , the configurations are identified as the FE configurations with 90- or 180° domain walls in addition to the ground state FE configuration without domain wall. With the domain wall energies predicted from first-principles based on density functional theory in the literature as the only inputs, the FE-PE transition for PbTiO 3 is predicted showing remarkable agreement with experiments, unveiling the microscopic fundamentals of the transition.

36 MATERIALS SCIENCE↗

Resilient stellarator divertor characteristics in the Helically Symmetric eXperiment

Resilient divertor features connected to open chaotic edge structures in the Helically Symmetric eXperiment are investigated. For the first time, an expanded vessel wall was considered that would give space for implementation of a physical divertor target structure. The analysis was done for four different magnetic configurations with very different chaotic plasma edges. A resilient plasma wall interaction pattern was identified across all configurations. This manifests as qualitatively very similar footprint behavior across the different plasma equilibria. Overall, the resilient field lines of interest with high connection length L C lie within a helical band along the wall for all configurations. This resiliency can be used to identify the best location of a divertor. The details of the magnetic footprint’s resilient helical band is subject to specific field line structures which are linked to the penetration depth of field lines into the plasma and directly influence the heat and particle flux patterns. The differences arising from these details are characterized by introducing a new metric, the minimum radial connection min $(\delta_N)$ of a field line from the last closed flux surface. The relationship, namely the deviation from a scaling law, between min $(\delta_N)$ and L C of the field lines in the plasma edge field line behavior suggests that the field lines are associated with structures such as resonant islands, cantori, and turnstiles. This helps determine the relevant magnetic flux channels based on the radial location of these chaotic edge structures and the divertor target footprint. These details will need to be taken into account for resilient divertor design.

divertor↗

Characteristics of Ultralow Aspect Ratio Toroidal Plasmas and Non-Solenoidal Startup and Edge Stability Studies at Near-Unity Aspect Ratio (Final Report)

This grant supported a long-term research and development program to explore the physics and technology of spherical tokamak (ST) plasma behavior at near-unity aspect ratio ( A ). The PEGASUS Toroidal Experiment is a university-scale ( R ) ~ 0.40 m, α ~ .35 m, I p ≤ 0.3 MA, B T ≤ 0.15 T) experiment that accesses A → 1, to provide large values of the normalized plasma current, I N = I p /α B T , or equivalently the toroidal field utilization factor I p / I TF . The research activities focused on: 1) developing the technique of Local Helicity Injection (LHI) as a viable means of initiating and growing an ST plasma without the use of a central solenoid; 2) exploring the equilibrium and stability properties of spherical tokamak plasmas at extremely low aspect ratio; and 3) obtaining new insights in the properties of the enhanced confinement H-mode regime at A ~ 1. The initial (Phase I) facility employed a unique high-stress central solenoid Ohmic for current drive and heating with simple magnet current waveforms. A subsequent major upgrade (Phase II) offered more flexible control of the plasma evolution along with a powerful LHI system for plasma initiation, heating and sustainment. The LHI technique consists of injection of high-density current streams into vacuum toroidal and vertical magnetic fields. These streams become unstable and support magnetic reconnection to allow the system to relax into a tokamak-like magnetic configuration. This program focused on: 1) development of electron current sources that provide sufficiently high injection currents in the challenging edge plasma region; 2) validation of theoretical limits to achievable I p arising from magnetic helicity and energy conservation plus absolute limits arising from relaxation to a minimal energy states; 3) tests of a power balance model to describe the evolution of the plasma current I p (t); and 4) study of magnetic fluctuations and their role in the I p evolution. This culminated in the production of toroidal currents of I p ≥ 0.2 MA with only ~8 kA of injected current. Operation with Ohmic induction alone in Phase I created plasmas with soft limits on the achievable I p and field utilization ( I p / I TF ~ 1) due to the onset of large low-order (2/1 or 3/2) internal resonant tearing modes. With the expanded capabilities in Phase II operation, methods employed to mitigate those modes and achieve I p / I TF > 1 were: 1) I TF ramp-downs; 2) non-solenoidal startup via LHI; and 3) extremely low I TF Ohmic operations assisted by LHI current injector pre-ionization. Extensive use of LHI-driven startup and drive for non-solenoidal operation produced favorable current profiles to stably operate tokamak plasmas with unprecedentedly high I N = I p / aB T ~ 15 and I p / I TF > 2. With strong reconnection-driven anomalous ion heating, this in turn provided access to tokamak plasmas with B t up to 100%, a world record 2 times higher than that previously achieved in advanced or spherical tokamaks. This high B t regime had a large fraction (~50%) of the plasma volume in a region of an absolute minimum- B configuration. The MHD stability limit in this regime was the ideal external kink mode without a stabilizing wall. These results provided the first demonstration of access to tokamak plasmas with very high B t , high i N , high elongation κ, and low internal inductance ℓ i , and as such served as a proof-ofprinciple for access to this long-sought ST regime. The naturally low B T needed for stability at A ≤ 1.2 reduces the L-H mode power threshold, P LH , so that H-mode plasmas were achieved with Ohmic heating alone. The power threshold for the transition to the H-mode regime was found to be 10× the accepted values from the ITER international scaling, confirming initial trends indicated by experiments on MAST and NSTX, and suggesting that the physics behind this transition is not yet fully understood. The density dependence of the transition and the observed insensitivity to whether the plasma is bounded by a limiter or magnetic divertor are consistent with the recent FM 3 model. Multiple unstable toroidal magnetic modes were measured during ELM (Edge Localized Mode) crashes, with generally lower toroidal mode numbers than seen at higher A , which was attributed to the larger peeling mode instability drive at low A . First-ever edge current profile measurements through an ELM crash showed current-carrying filaments were generated, as seen in ELM simulations and in electromagnetic blob transport theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Energetics of silicon in the bulk and near surfaces of tungsten: a first-principles study

Abstract Siliconization of the tokamak walls is a candidate method to improve plasma confinement in fusion tokamaks containing tungsten plasma facing components (W PFCs). To understand the interactions of silicon (Si) with W, the Si behavior in bulk W, and near three low-index W surfaces ((100), (110) and (111)) has been investigated using first-principles density functional theory. In bulk W, Si interstitial atoms have a low solution ability and high mobility, and Si atoms can be strongly trapped by W vacancies. The interaction between two Si adatoms is responsible for the stability of adatom superstructures on W surfaces, consistent with previous experimental observation (Tsong and Casanova 1981 Phys. Rev. Lett. 47 113). Although the coverage dependence of Si adsorption and diffusion energetics on surfaces is related to surface orientation, the W(110) surface has lower Si adsorption affinity and higher Si diffusivity than either the W(111) or W(100) surfaces. The most stable Si adatom superstructure on W surfaces is: square c(2 × 2) pattern on W(100) covered with 0.5 ML Si; rectangular c(4 × 2) pattern on W(110) with 0.25 ML Si; and rhombus p(1 × 1) pattern on W(111) with 1 ML Si. The coverage dependence of Si mobility on/toward W surfaces is generally related to the stability of the Si superstructures as a function of coverage on each surface. Interestingly, Si adatoms prefer to transport below the surface and into W subsurface by an exchange mechanism with W atoms, indicating the likelihood of epitaxial growth of W silicide layers on W surfaces during the operation of W PFCs.

Yang, L. (ORCID:0000000322166071)↗

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Energetics of boron near tungsten surfaces: A first-principles study

Interest exists in utilizing boron (B) wall conditioning of fusion tokamaks containing tungsten (W) plasma facing components, in order to improve plasma confinement. To understand the interactions of B with W surfaces, first-principles density functional theory calculations have been performed to model the adsorption, diffusion, and solution of B near the W(100), W(110), and W(111) surfaces. The results show that B within a distance of 0.6 nm above the surfaces is adsorbed to the surfaces without activation barriers. B atoms are strongly adsorbed on the W(100) surface with an adsorption energy of 7.80 eV, which is 1.22 and 1.35 eV larger than on the W(110) and W(111) surfaces. B diffusion on the W(100), W(110), and W(111) surfaces has an activation energies of 2.08, 1.12, and 1.47 eV, respectively; while, diffusion from the adsorption sites into the bulk requires 2.2–2.3 eV. The B solution energy below a clean W(100) surface is the lowest, followed by the W(111) and W(110) surfaces. B clustering and B-induced surface deformation as a function of B coverage has been investigated. B on the W(100) surface occupy epitaxial sites at coverages of 0–1.25 ML, but form clusters at higher coverages. B clustering on the W(110) and W(111) surfaces is expected throughout the adsorption process. Compared to a clean surface, B atoms on the W(100) reduce the surface effect on the B solution energy below the surface, while the presence of B on the W(110) and W(111) surfaces generally decreases or increases the B solution energy below surfaces, respectively.

Yang, L. (ORCID:0000000322166071)↗

Mineral Deposition on the Rough Walls of a Fracture

Modeling carbonate growth in fractures and pores is important for understanding carbon sequestration in the environment or when supersaturated solutions are injected into rocks. Here, we study the simple but nontrivial problem of calcite growth on fractures with rough walls of the same mineral using kinetic Monte Carlo simulations of attachment and detachment of molecules and scaling approaches. First, we consider wedge-shaped fracture walls whose upper terraces are in the same low-energy planes and show that the valleys are slowly filled by the propagation of parallel monolayer steps in the wedge sides. The growth ceases when the walls reach these low-energy configurations so that a gap between the walls may not be filled. Second, we consider fracture walls with equally separated monolayer steps (vicinal surfaces with roughness below 1 nm) and show that growth by step propagation will eventually clog the fracture gap. In both cases, scaling approaches predict the times to attain the final configurations as a function of the initial geometry and the step-propagation velocity, which is set by the saturation index. The same reasoning applied to a random wall geometry shows that step propagation leads to lateral filling of surface valleys until the wall reaches the low-energy crystalline plane that has the smallest initial density of molecules. Thus, the final configurations of the fracture walls are much more sensitive to the crystallography than to the roughness or the local curvature. The framework developed here may be used to determine those configurations, the times to reach them, and the mass of deposited mineral. Effects of transport limitations are discussed when the fracture gap is significantly narrowed.

calcite↗

Stress‐Induced Domain Wall Motion in a Ferroelastic Mn 3+ Spin Crossover Complex

Abstract Domain wall motion is detected for the first time during the transition to a ferroelastic and spin state ordered phase of a spin crossover complex. Single‐crystal X‐ray diffraction and resonant ultrasound spectroscopy (RUS) revealed two distinct symmetry‐breaking phase transitions in the mononuclear Mn 3+ compound [Mn(3,5‐diBr‐sal 2 (323))]BPh 4 , 1. The first at 250 K, involves the space group change Cc → Pc and is thermodynamically continuous, while the second, Pc → P 1 at 85 K, is discontinuous and related to spin crossover and spin state ordering. Stress‐induced domain wall mobility was interpreted on the basis of a steep increase in acoustic loss immediately below the the Pc ‐ P 1 transition

Jakobsen, Vibe B.↗

Towards an all-orders calculation of the electroweak bubble wall velocity

We analyze Higgs condensate bubble expansion during a first-order electroweak phase transition in the early Universe. The interaction of particles with the bubble wall can be accompanied by the emission of multiple soft gauge bosons. When computed at fixed order in perturbation theory, this process exhibits large logarithmic enhancements which must be resummed to all orders when the wall velocity is large. We perform this resummation both analytically and numerically at leading logarithmic accuracy. The numerical simulation is achieved by means of a particle shower in the broken phase of the electroweak theory. The two approaches agree to the 10$\%$ level. For fast-moving walls, we find the scaling of the thermal pressure exerted against the wall to be $P\sim \gamma^2T^4$, independent of the particle masses, implying a significantly slower terminal velocity than previously suggested.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Designing a Convection‐Cloud Chamber for Collision‐Coalescence Using Large‐Eddy Simulation With Bin Microphysics

Abstract Collisional growth of cloud droplets is an essential yet uncertain process for drizzle and precipitation formation. To improve the quantitative understanding of this key component of cloud‐aerosol‐turbulence interactions, observational studies of collision‐coalescence in a controlled laboratory environment are needed. In an existing convection‐cloud chamber (the Pi Chamber), collisional growth is limited by low liquid water content and short droplet residence times. In this work, we use numerical simulations to explore various configurations of a convection‐cloud chamber that may intensify collision‐coalescence. We employ a large‐eddy simulation (LES) model with a size‐resolved (bin) cloud microphysics scheme to explore how cloud properties and the intensity of collision‐coalescence are affected by the chamber size and aspect ratio, surface roughness, side‐wall wetness, side‐wall temperature arrangement, and aerosol injection rate. Simulations without condensation and evaporation within the domain are first performed to explore the turbulence dynamics and wall fluxes. The LES wall fluxes are used to modify the Scalar Flux‐budget Model, which is then applied to demonstrate the need for non‐uniform side‐wall temperature (two side walls as warm as the bottom and the two others as cold as the top) to maintain high supersaturation in a tall chamber. The results of LES with full cloud microphysics reveal that collision‐coalescence is greatly enhanced by employing a taller chamber with saturated side walls, non‐uniform side‐wall temperature, and rough surfaces. For the conditions explored, although lowering the aerosol injection rate broadens the droplet size distribution, favoring collision‐coalescence, the reduced droplet number concentration decreases the frequency of collisions.

54 ENVIRONMENTAL SCIENCES↗