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DOE OSTI2024

Labile assembly of a tardigrade protein induces biostasis

Abstract Tardigrades are microscopic animals that survive desiccation by inducing biostasis. To survive drying tardigrades rely on intrinsically disordered CAHS proteins, which also function to prevent perturbations induced by drying in vitro and in heterologous systems. CAHS proteins have been shown to form gels both in vitro and in vivo, which has been speculated to be linked to their protective capacity. However, the sequence features and mechanisms underlying gel formation and the necessity of gelation for protection have not been demonstrated. Here we report a mechanism of fibrillization and gelation for CAHS D similar to that of intermediate filament assembly. We show that in vitro, gelation restricts molecular motion, immobilizing and protecting labile material from the harmful effects of drying. In vivo, we observe that CAHS D forms fibrillar networks during osmotic stress. Fibrillar networking of CAHS D improves survival of osmotically shocked cells. We observe two emergent properties associated with fibrillization; (i) prevention of cell volume change and (ii) reduction of metabolic activity during osmotic shock. We find that there is no significant correlation between maintenance of cell volume and survival, while there is a significant correlation between reduced metabolism and survival. Importantly, CAHS D's fibrillar network formation is reversible and metabolic rates return to control levels after CAHS fibers are resolved. This work provides insights into how tardigrades induce reversible biostasis through the self‐assembly of labile CAHS gels.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Electrowetting‐Mediated Transport to Produce Electrochemical Transistor Action in Nanopore Electrode Arrays

Abstract Understanding water behavior in confined volumes is important in applications ranging from water purification to healthcare devices. Especially relevant are wetting and dewetting phenomena which can be switched by external stimuli, such as light and electric fields. Here, these behaviors are exploited for electrochemical processing by voltage‐directed ion transport in nanochannels contained within nanopore arrays in which each nanopore presents three electrodes. The top and middle electrodes (TE and ME) are in direct contact with the nanopore volume, but the bottom electrode (BE) is buried beneath a 70 nm silicon nitride (SiN x ) insulating layer. Electrochemical transistor operation is realized when small, defect‐mediated channels are opened in the SiN x . These defect channels exhibit voltage‐driven wetting that mediates the mass transport of redox species to/from the BE. When BE is held at a potential maintaining the defect channels in the wetted state, setting the potential of ME at either positive or negative overpotential results in strong electrochemical rectification with rectification factors up to 440. By directing the voltage‐induced electrowetting of defect channels, these three‐electrode nanopore structures can achieve precise gating and ion/molecule separation, and, as such, may be useful for applications such as water purification and drug delivery.

Kwon, Seung‐Ryong↗

DOE OSTI2022

Entrapped Molecule‐Like Europium‐Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure

Abstract Nanocrystalline ZnO sponges doped with 5 mol% EuO 1.5 are obtained by heating metal–salt complex based precursor pastes at 200–900 °C for 3 min. X‐ray diffraction, transmission electron microscopy, and extended X‐ray absorption fine structure (EXAFS) show that phase separation into ZnO:Eu and c ‐Eu 2 O 3 takes place upon heating at 700 °C or higher. The unit cell of the clean oxide made at 600 °C shows only ≈0.4% volume increase versus undoped ZnO, and EXAFS shows a ZnO local structure that is little affected by the Eu‐doping and an average Eu 3+ ion coordination number of ≈5.2. Comparisons of 23 density functional theory‐generated structures having differently sized Eu‐oxide clusters embedded in ZnO identify three structures with four or eight Eu atoms as the most energetically favorable. These clusters exhibit the smallest volume increase compared to undoped ZnO and Eu coordination numbers of 5.2–5.5, all in excellent agreement with experimental data. ZnO defect states are crucial for efficient Eu 3+ excitation, while c ‐Eu 2 O 3 phase separation results in loss of the characteristic Eu 3+ photoluminescence. The formation of molecule‐like Eu‐oxide clusters, entrapped in ZnO, proposed here, may help in understanding the nature of the unexpected high doping levels of lanthanide ions in ZnO that occur virtually without significant change in ZnO unit cell dimensions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Integrated Micro‐Scale Concentrating Photovoltaics: A Scalable Path Toward High‐Efficiency, Low‐Cost Solar Power

The global energy market is seeing increases in the electricity demand of a couple of percentage points annually. The photovoltaic (PV) industry is also growing rapidly every year. One of the PV technologies is concentrator photovoltaics (CPV). CPV uses high‐efficiency multijunction solar cells and optics to concentrate sunlight, thereby significantly reducing the amount of semiconductor material needed. Yet, due to the high upfont manufacturing cost of CPV, it currently does not offer a competitive price against silicon PV. With this a new branch is introduced to the industry, micro‐CPV, which can be broadly explained as the miniaturization of the solar cells and optical components. The motivation for micro‐CPV is lowering the cost by decreasing the material volume and enabling new system architectures and high‐throughput manufacturing methods, while still maintaining high electrical efficiencies, taking advantage of a lower thermal load, shorter optical paths, lower resistive losses, and lower material volumes. Herein, a comprehensive review of the technological advances is presented, key synergies between micro‐CPV and other industries sharing similar challenges are identified, exemplified by micro‐light emitting diodes display manufacturing. New assembly process development in these industries will facilitate commercial adoption of micro‐CPV with continued miniaturization while driving down the cost.

Jost, Norman↗

DOE OSTI2026

Particle‐Size‐Dependent Lithium‐Ion Transport in PEO/LLZO Composite Electrolytes

Lithium-metal batteries with solid electrolytes can deliver higher energy density and improved safety than conventional Li-ion batteries. Among solid electrolyte candidates, polymer/ceramic composite electrolytes are attractive because they combine polymer flexibility with the high ionic conductivity of ceramics. However, whether ceramic fillers synergistically reduce polarization losses in the polymer matrix remains unclear. A central unknown is the critical polymer/ceramic interfacial resistance (Rint,crit), below which adding ceramics lowers electrolyte overpotential. Here, we present the first macroscale model framework to quantify R int,crit for composite electrolytes based on polyethylene oxide (PEO) and Ta-doped Li 7 La 3 Zr 2 O 12 (LLZO). A 1D model for DC-polarization of tri-layer cells (PEO-LiTFSI/LLZO/PEO-LiTFSI) shows that LLZO surface functionalization reduces the PEO/LLZO interfacial resistance, consistent with electrochemical impedance measurements. Extending to a 2D composite model, we show notably that Rint,crit scales linearly with LLZO particle diameter and shifts toward experimentally accessible values (e.g., 28.8 Ωcm 2 ) as particle size increases. At fixed ceramic volume fraction, larger LLZO particles reduce the number of interfacial crossings, driving more current through the ceramic phase and lowering concentration polarization. In contrast, R int,crit is largely independent of ceramic volume fraction. These results demonstrate that ceramic filler-size engineering can enable synergistic, energy-efficient transport in polymer/ceramic composite electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2021

Approaching the self-dual point of the sinh-Gordon model

One of the most striking but mysterious properties of the sinh-Gordon model (ShG) is the b → 1/b self-duality of its S-matrix, of which there is no trace in its Lagrangian formulation. Here b is the coupling appearing in the model’s eponymous hyperbolic cosine present in its Lagrangian, cosh(bΦ). In this paper we develop truncated spectrum methods (TSMs) for studying the sinh-Gordon model at a finite volume as we vary the coupling constant. We obtain the expected results for b << 1 and intermediate values of b, but as the self-dual point b = 1 is approached, the basic application of the TSM to the ShG breaks down. We find that the TSM gives results with a strong cutoff Ec dependence, which disappears according only to a very slow power law in Ec. Standard renormalization group strategies — whether they be numerical or analytic — also fail to improve upon matters here. We thus explore three strategies to address the basic limitations of the TSM in the vicinity of b = 1. In the first, we focus on the small-volume spectrum. We attempt to understand how much of the physics of the ShG is encoded in the zero mode part of its Hamiltonian, in essence how ‘quantum mechanical’ vs ‘quantum field theoretic’ the problem is. In the second, we identify the divergencies present in perturbation theory and perform their resummation using a supra-Borel approximate. In the third approach, we use the exact form factors of the model to treat the ShG at one value of b as a perturbation of a ShG at a different coupling. In the light of this work, we argue that the strong coupling phase b > 1 of the Lagrangian formulation of model may be different from what is naïvely inferred from its S-matrix. In particular, we present an argument that the theory is massless for b > 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Nucleon momentum fraction, helicity and transversity from 2+1-flavor lattice QCD

A detailed analysis of the systematic uncertainties in the calculation of the isovector momentum fraction, ( x ) u - d , helicity moment, ( x ) Δ u - Δ d , and the transversity moment, ( x ) δu - δd , of the nucleon is presented using high-statistics data on seven ensembles of gauge configurations generated by the JLab/W&M/LANL/MIT collaborations using 2 + 1-flavors of dynamical Wilson-clover quarks. The much higher statistics have facilitated better control over all systematics compared to previous lattice calculations. The least understood systematic — excited-state contamination — is quantified by studying the variation of the results as a function of different estimates of the mass gap of the first excited state, obtained from two- and three-point correlation functions, and as a function of the pion mass M π . The final results are obtained using a simultaneous fit in the lattice spacing a , pion mass M π and the finite volume parameter M π L keeping leading order corrections. The data show no significant dependence on the lattice spacing and some evidence for finite-volume corrections. Our final results, in the $ \overline{\mathrm{MS}} $ scheme at 2 GeV, are ( x ) u - d = 0 . 155(17)(20), ( x ) Δ u - Δ d = 0 . 183(14)(20) and ( x ) δu - δd = 0 . 220(18)(20), where the first error is the overall analysis uncertainty assuming excited-state contributions have been removed, and the second is an additional systematic uncertainty due to possible residual excited-state contributions. These results are consistent with phenomenological global fit values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Incorporating DD π effects and left-hand cuts in lattice QCD studies of the T cc (3875) +

We generalize the relativistic field-theoretic three-particle finite-volume scattering formalism to describe generic DDπ systems in the charm C = 2 sector. This includes the isospin-0 channel, in which the recently discovered doubly-charmed tetraquark T cc (3875) + is expected to manifest as a pole in the DDπ → DDπ scattering amplitude. The formalism presented here can also be applied to lattice QCD settings in which the D * is bound and, in particular, remains valid below the left-hand cut in DD * scattering, thus resolving an issue in previous analyses of lattice-determined finite-volume energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Negative complexity of formation: the compact dimensions strike back

We show that the vacuum-subtracted maximal volume, the proposed holographic dual to complexity of formation, can be negative when contributions from compact directions are included. We construct explicit solutions with arbitrarily negative complexity of formation in asymptotically AdS 4 × S 7 SUGRA. These examples rely critically on the compact directions, specifically the fact that the full eleven-dimensional spacetime is not asymptotically AdS 11 . While there is some ambiguity in the extension of the holographic complexity proposal to the compact directions, we show that the two natural candidates can both have arbitrarily negative complexity of formation in SUGRA solutions. We further find examples in which complexity can even decrease at late times, including cases of both single-sided geometries and two-sided wormholes. In particular, we construct a cosmological wormhole with simultaneously negative and decreasing complexity of formation (as computed by volume) at late times. We find a distinguished role for relevant primaries in these constructions and comment on possible interpretations.

2D Gravity↗

DOE OSTI2021

The disk partition function in string theory

We investigate the disk partition function for the open string. This is a subtle problem because of the presence of a residual gauge group PSL(2, R) on the worldsheet even after fixing the conformal gauge. It naively has infinite volume and leads to a vanishing answer. We use different methods that all demonstrate that PSL(2, R) effectively behaves like a group with finite negative volume in the path integral, which leads to a simple prescription for the computation of the disk partition function. We apply our findings to give a simple rederivation of the D-brane tensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

The three-point energy correlator in the coplanar limit

Energy correlators are a type of observables that measure how energy is distributed across multiple detectors as a function of the angles between pairs of detectors. In this paper, we study the three-point energy correlator (EEEC) at lepton colliders in the three-particle near-to-plane (coplanar) limit. The leading-power contribution in this limit is governed by the three-jet (trijet) configuration. We introduce a new approach by projecting the EEEC onto the volume of the parallelepiped formed by the unit vectors aligned with three detected final-state particles. Analogous to the back-to-back limit of the two-point energy correlator probing the dijet configuration, the small-volume limit of the EEEC probes the trijet configuration. We derive a transverse momentum dependent (TMD) based factorization theorem that captures the soft and collinear logarithms in the coplanar limit, which enables us to achieve the next-to-next-to-next-to-leading logarithm (N 3 LL) resummation. To our knowledge, this is the first N 3 LL result for a trijet event shape. Additionally, we demonstrate that a similar factorization theorem can be applied to the fully differential EEEC in the three-particle coplanar limit, which provides a clean environment for studying different coplanar trijet shapes.

Effective Field Theories of QCD↗

DOE OSTI2023

Vertex algebra of extended operators in 4d N=2 superconformal field theories. Part I

Abstract We construct a class of extended operators in the cohomology of a pair of twisted Schur supercharges of 4d$$ \mathcal{N} $$ N =2 SCFTs. The extended operators are constructed from the local operators in this cohomology — the Schur operators — by a version of topological descent. They are line, surface, and domain wall world volume integrals of certain super descendants of Schur operators. Their world volumes extend in directions transverse to a spatial plane in Minkowski space-time. As operators in the cohomology of these twisted Schur supercharges, their correlators are (locally) meromorphic functions only of the positions where they intersect this plane. This implies the extended operators enlarge the vertex operator algebra of the Schur operators. We illustrate this enlarged vertex algebra by computing some extended-operator product expansions within a subalgebra of it for the free hypermultiplet SCFT.

Physics↗

DOE OSTI2020

Eigenfrequency constrained topology optimization of finite strain hyperelastic structures

This paper incorporates hyperelastic materials, nonlinear kinematics, and preloads in eigenfrequency constrained density–based topology optimization. The formulation allows for initial finite deformations and subsequent small harmonic oscillations. The optimization problem is solved by the method of moving asymptotes, and the gradients are calculated using the adjoint method. Both simple and degenerate eigenfrequencies are considered in the sensitivity analysis. A well-posed topology optimization problem is formulated by filtering the volume fraction field. Numerical issues associated with excessive distortion and spurious eigenmodes in void regions are reduced by removing low volume fraction elements. The optimization objective is to maximize stiffness subject to a lower bound on the fundamental eigenfrequency. Numerical examples show that the eigenfrequencies drastically change with the load magnitude, and that the optimization is able to produce designs with the desired fundamental eigenfrequency.

42 ENGINEERING↗

DOE OSTI2024

Enhancing the cooling performance of thermocouples: a power-constrained topology optimization procedure

Abstract Heat pumping through thermoelectric devices has many advantages over traditional cooling. However, their current efficiency is a limiting factor in their implementation. In this paper, we approach the non-convex topology optimization of thermoelectrical elements for cooling applications through the method of moving asymptotes (MMA) to improve their cooling capabilities per watt usage. The optimization problem is defined for a given power budget, aiming for the minimum temperature with a known heat pumping need. The introduction of power as a constraint justifies the introduction of the voltage gradient across the thermocouple as a design variable to maintain the thermoelectrical device in its optimum power-to-heat extraction ratio. To better understand the convergence of this non-convex problem, we present a two-variable analytical thermoelectric optimization model. This example provides information on how to select the penalty parameters used to scale the three material coefficients involved in the problem to obtain lower objective values and better convergence using MMA. The analytical model shows the non-convexity of the problem and provides the recommendation to use penalization coefficients of the form $$p_k=p_{\sigma }>p_{\alpha }=1$$ p k = p σ > p α = 1 for the thermal conductivity, electrical conductivity, and Seebeck coefficients. We tested these penalization coefficients through optimizations of a model based on the 1MC10-031 commercial thermoelectric-cooler (TEC) using the finite element method (FEM). These penalization coefficients provided local minima without the need for volume constraints. With this procedure, we found designs that provided temperatures close to 10 degrees lower using 60% less semiconductor material volume compared to the initial design.

Gutiérrez, G. Reales↗

DOE OSTI2023

Prioritizing the selection of CMIP6 model ensemble members for downscaling projections of CONUS temperature and precipitation

Given the mismatch between the large volume of data archived for the sixth phase of the Coupled Model Intercomparison Project (CMIP6) and limited personnel and computational resources for downscaling, only a small fraction of the CMIP6 archive can be downscaled. In this work, we develop an approach to robustly sample projected hydroclimate states in CMIP6 for downscaling to test whether the selection of a single initial condition (IC) ensemble member from each CMIP6 model is sufficient to span the range of modeled hydroclimate over the conterminous United States (CONUS) and CONUS sub-regions. We calculate the pattern-centered root mean square difference of IC ensemble member anomalies relative to each model’s historical climatology for shared socioeconomic pathway (SSP) projections over 30-year time periods and compare the ratio of inter-model to intra-model variability for this metric. Regardless of SSP, inter-model variability is generally much greater than intra-model variability at the scales of the CONUS as a whole, as well as for most CONUS sub-regions. However, for some variables and scenarios, inter- and intra-model variability are similar at sub-CONUS scales, indicating that selecting a single IC ensemble member per model may be sufficient to sample the range of projected hydroclimate states in the 21st Century across CONUS, but for specific regions and variables, more careful selection of ensemble members may be necessary. Regionally resolved Taylor diagrams identify where more IC ensemble member downscaling efforts should be focused if resources are available to do so. Our results suggest that, with parsimonious sampling, the requisite computational expense of downscaling temperature and precipitation fields over the CONUS for subsequent CMIP activities may increase only marginally despite the great increase in data volumes with each successive CMIP phase.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Machine learning methods for particle stress development in suspension Poiseuille flows

Numerical simulations are used to study the dynamics of a developing suspension Poiseuille flow with monodispersed and bidispersed neutrally buoyant particles in a planar channel, and machine learning is applied to learn the evolving stresses of the developing suspension. The particle stresses and pressure develop on a slower time scale than the volume fraction, indicating that once the particles reach a steady volume fraction profile, they rearrange to minimize the contact pressure on each particle. Here we consider how the stress development leads to particle migration, time scales for stress development, and present a new physics-informed Galerkin neural network that allows for learning the particle stresses when direct measurements are not possible. The particle fluxes are compared with the Suspension Balance Model with good agreement. We show that when stress measurements are possible, the MOR-physics operator learning method can also capture the particle stresses.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A stochastic solver based on the residence time algorithm for crystal plasticity models

Abstract The deformation of crystalline materials by dislocation motion takes place in discrete amounts determined by the Burgers vector. Dislocations may move individually or in bundles, potentially giving rise to intermittent slip. This confers plastic deformation with a certain degree of variability that can be interpreted as being caused by stochastic fluctuations in dislocation behavior. However, crystal plasticity (CP) models are almost always formulated in a continuum sense, assuming that fluctuations average out over large material volumes and/or cancel out due to multi-slip contributions. Nevertheless, plastic fluctuations are known to be important in confined volumes at or below the micron scale, at high temperatures, and under low strain rate/stress deformation conditions. Here, we develop a stochastic solver for CP models based on the residence-time algorithm that naturally captures plastic fluctuations by sampling among the set of active slip systems in the crystal. The method solves the evolution equations of explicit CP formulations, which are recast as stochastic ordinary differential equations and integrated discretely in time. The stochastic CP model is numerically stable by design and naturally breaks the symmetry of plastic slip by sampling among the active plastic shear rates with the correct probability. This can lead to phenomena such as intermittent slip or plastic localization without adding external symmetry-breaking operations to the model. The method is applied to body-centered cubic tungsten single crystals under a variety of temperatures, loading orientations, and imposed strain rates.

42 ENGINEERING↗

DOE OSTI2022

Transport and mechanical behavior in PEO-LLZO composite electrolytes

Abstract Composite solid electrolytes (CEs), wherein ion-conducting polymer and ceramic/glass is mixed, are promising candidates for all-solid-state batteries due to their promise of acceptable ionic conductivity and mechanical properties compared to their individual constituents. While numerous studies have focused on improving the performance of CEs, it is still unclear what the material targets are that can result in improved macroscopic performance especially in light of the coupled needs for high transport and high mechanical strength in these materials. In this study, a two-dimensional (2D) mathematical model is developed to investigate electrochemical and mechanical characteristics of CEs. The model is compared to CEs consisting of poly-ethylene-oxide (PEO) polymer and lithium lanthanum zirconium oxide (LLZO) ceramic material with examination of the impact of varying LLZO volume fractions. The potential drop at the PEO-LLZO interface is evaluated using the junction potential theory. Using experimental data from the literature, the model estimates the ionic conductivity, effective transference number, and mechanical stiffness of the CEs. While the mechanical stiffness improves with increasing volume fraction of LLZO, the impact on conductivity and transference number depends on interfacial resistance at the interface. Finally, the study reports CE’s potential to enhance Li-ion transport and mechanical properties to inhibit lithium (Li) dendrite growth.

25 ENERGY STORAGE↗