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DOE OSTI2025

A high-throughput experimentation platform for data-driven discovery in electrochemistry

Automating electrochemical analyses combined with artificial intelligence is poised to accelerate discoveries in renewable energy sciences and technologies. This study presents an automated high-throughput electrochemical characterization (AHTech) platform as a cost-effective and versatile tool for rapidly assessing liquid analytes. The Python-controlled platform combines a liquid handling robot, potentiostat, and customizable microelectrode bundles for diverse, reproducible electrochemical measurements in microtiter plates, minimizing chemical consumption and manual effort. To showcase the capability of AHTech, we screened a library of 180 small molecules as electrolyte additives for aqueous zinc metal batteries, generating data for training machine learning models to predict Coulombic efficiencies. Key molecular features governing additive performance were elucidated using Shapley Additive exPlanations and Spearman’s correlation, pinpointing high-performance candidates like cis-4-hydroxy-d-proline, which achieved an average Coulombic efficiency of 99.52% over 200 cycles. The workflow established herein is highly adaptable, offering a powerful framework for accelerating the exploration and optimization of extensive chemical spaces across diverse energy storage and conversion fields.

Lin, Dian-Zhao [Johns Hopkins University, Baltimor↗

DOE OSTI2023

The Optical Signatures of Stochastic Processes in Many-Body Exciton Scattering

We review our recent quantum stochastic model for spectroscopic lineshapes in the presence of a coevolving and nonstationary background population of excitations. Starting from a field theory description for interacting bosonic excitons, we derive a reduced model whereby optical excitons are coupled to an incoherent background via scattering as mediated by their screened Coulomb coupling. The Heisenberg equations of motion for the optical excitons are then driven by an auxiliary stochastic population variable, which we take to be the solution of an Ornstein–Uhlenbeck process. Here, we present an overview of the theoretical techniques we have developed as applied to predicting coherent nonlinear spectroscopic signals. We show how direct (Coulomb) and exchange coupling to the bath give rise to distinct spectral signatures and discuss mathematical limits on inverting spectral signatures to extract the background density of states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Choline Chloride-Based Water-in-Salt Electrolyte for Efficient Iron Electrodeposition

Electrochemical production of iron is a promising low-cost and modular approach to replace the traditional blast furnace. Aqueous electrolytes for iron electrolysis are advantageous as they can be operated at near-ambient temperatures, but they suffer from inefficiencies due to the parasitic hydrogen evolution reaction. In this work, we identify a new water-in-salt electrolyte (WiSE) based on choline chloride (ChCl) for high coulombic efficiency (>85%) iron deposition. Electrochemical analysis of the partial current densities of iron plating and hydrogen co-evolution revealed that, at optimal WiSE compositions, water reduction is kinetically suppressed resulting in an increase in the Fe plating efficiency. Decreased coordination of water and increased coordination of choline’s alcohol group with the Fe 2+ ion were observed through 1 H NMR providing evidence that water reduction is kinetically suppressed in WiSE. Additionally, Raman spectroscopy revealed that complexation effects (with Cl – ) reduce Fe 2+ diffusion coefficients and corresponding limiting currents as the ChCl concentration is increased. This results in an optimal WiSE composition (4 M ChCl + 1 M FeCl 2 ) that provides kinetic suppression of HER but also low transport resistance to Fe plating yielding 85% coulombic efficiency at high current densities.

Sinclair, Nicholas Scott [Case Western Reserve Uni↗

DOE OSTI2021

Fermi-Hubbard Transport Solver v. 1.0

SAND2021-1511 O. The code takes a description of a system comprised of two leads that are sources and sinks of electrons, a set of abstract sites that those electrons can occupy, and their connectivity. It then predicts the current passing between the two leads through the set of abstract sites. There are numerical parameters that define the rate at which electrons tunnel between sites and another parameter that determines the energy of having two electrons on the same site. When the ratio of these energies and biases are set just right, they can be used to predict the existence of Coulomb blockade in which no current flows because the energetic penalty would be too high. That is, the code predicts a current and the absence of a current which is predictive of Coulomb blockade. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Brickson, MitchellI↗

DOE OSTI2022

Ultrafast quantum dynamics driven by the strong space-charge field of a relativistic electron beam

Here, we illustrate how the Coulomb field of a highly relativistic electron beam can be shaped into a broadband pulse suitable for driving ultrafast and strong-field physics. In contrast to a solid-state laser, the Coulomb field creates a pulse which can be intrinsically synchronized with an x-ray free electron laser (XFEL), can have a cutoff frequency which is broadly tunable from THz to EUV, and which acts on target systems as a “half-cycle” impulse. Explicit examples are presented to emphasize how the unique features of this excitation can be a tool for novel science at XFEL facilities like the LCLS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Candidate phases for SU(2) adjoint QCD$_4$ with two flavors from $\mathcal{N}=2$ supersymmetric Yang-Mills theory

We study four-dimensional adjoint QCD with gauge group SU(2) and two Weyl fermion flavors, which has an SU(2) R chiral symmetry. The infrared behavior of this theory is not firmly established. We explore candidate infrared phases by embedding adjoint QCD into N = 2 supersymmetric Yang-Mills theory deformed by a supersymmetry-breaking scalar mass M that preserves all global symmetries and 't Hooft anomalies. This includes 't Hooft anomalies that are only visible when the theory is placed on manifolds that do not admit a spin structure. The consistency of this procedure is guaranteed by a nonabelian spin-charge relation involving the SU(2) R symmetry that is familiar from topologically twisted N = 2 theories. Since every vacuum on the Coulomb branch of the N = 2 theory necessarily matches all 't Hooft anomalies, we can generate candidate phases for adjoint QCD by deforming the theories in these vacua while preserving all symmetries and 't Hooft anomalies. One such deformation is the supersymmetry-breaking scalar mass M itself, which can be reliably analyzed when M is small. In this regime it gives rise to an exotic Coulomb phase without chiral symmetry breaking. By contrast, the theory near the monopole and dyon points can be deformed to realize a candidate phase with monopole-induced confinement and chiral symmetry breaking. The low-energy theory consists of two copies of a CP 1 sigma model, which we analyze in detail. Certain topological couplings that are likely to be present in this CP 1 model turn the confining solitonic string of the model into a topological insulator. We also examine the behavior of various candidate phases under fermion mass deformations. We speculate on the possible large-M behavior of the deformed N = 2 theory and conjecture that the CP 1 phase eventually becomes dominant.

Córdova, Clay↗

DOE OSTI2020

Twisted bilayer graphene: topological pumping and switching of topology by current [Slides]

The presentation was prepared for a BLABS seminar and includes various graphical images. The summary given highlighted: Topological pumping can be triggered by interlayer sliding in TBG due to the nontrivial topology associated with the synthetic dimension; Time-reversal symmetry of TBG can be spontaneously broken by Coulomb interaction, that results in the valley-polarized QAH state at 3/4 filling; A large enough current can pump electrons from the valence band to conductance band, that redistributes the electron occupation; and, the redistribution of electron occupation combined with the Coulomb interaction can switch the valley polarization and topology.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Lightning Burnthrough to Containment Breach of 55-Gallon TRU Waste Drums

We investigated by arc-plasma heating the feasibility of attributing inherent lightning protection to 55-gallon DOT 7A, Type A, open head carbon steel drums made of 1.5 millimeter painted carbon steel, designed to protect Department of Energy transuranic nuclear waste. The Sandia Lightning Simulator transferred continuing current in 300 ampere (A), 400 A, and 500 A tests to achieve a 350 coulomb charge transfer and simulate cloud-to-ground lightning attachment to test coupons and 9 drums. A tungsten electrode was placed 0.75 inch from the drums. High-speed photography was recorded to observe the exterior containment breach, or "first light," seen on camera when burnthrough opened a hole in the containment. Sheet metal burnthrough occurred between 18 and 71 coulombs in lid and rolling hoop tests, but 12-gauge closure ring tests did not result in burnthrough, which suggests this feature may provide an inherent air terminal protective feature.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Ferroelectric Large Polarons and Defect Tolerance in Multi-Component Lead Halide Perovskites

Solvation plays a pivotal role in chemistry and biology. A solid-state analogy of solvation is polaron formation, but the magnitude of Coulomb screening is typically an order-of-magnitude weaker than that of solvation in aqueous solutions. Here the PI aims to explore a new class of polarons, the ferroelectric large polaron, which allows efficient Coulomb screening of an electron or hole by extended ordering of dipoles from symmetry-broken unit cells. This kind of local ordering is reflected in the ferroelectric-like THz dielectric responses of lead halide perovskites (LHPs) and may be partially responsible for their exceptional optoelectronic performances. A charge carrier may be localized to and/or induce the formation of nanoscale domain boundaries of locally ordered dipoles in a ferroelectric or paraelectric material, i.e., crystal structure with polar unit cells or polar fluctuations. The ability to form ferroelectric large polarons can result in the efficient screening of charge carriers from scattering with other charge carriers, with charged defects, and with longitudinal optical phonons, thus contributing to enhanced optoelectronic properties. During the past funding period, the PI has explored efficient charge carrier screening in three-dimensional (3D) LHP crystals and has developed the ferroelectric large polaron model to explain a range of carrier properties in these materials. The PI has also developed a new experimental tool, two-dimensional optical Kerr effect (2D-OKE), which is particularly powerful in probing photophysical properties with exquisite energy resolution at or near the bandgap. During the next funding periods, the PI aims to establish the applicability of the ferroelectric large polaron proposal as a general principle for the design/search of defect tolerant semiconductors in optoelectronics. Preliminary experiments on model semiconductor systems beyond LHPs have demonstrated the feasibility of the proposed research.

36 MATERIALS SCIENCE↗

DOE OSTI2023

High Yield Muon Catalyzed Fusion

Fusion holds great promise as a clean and abundant energy source. However, traditional thermonuclear fusion encounters significant challenges due to the extreme temperatures required to overcome the coulomb barrier for two nuclei to fuse. In contrast, muon-catalyzed fusion presents an alternative approach that can surmount this barrier at significantly lower temperatures. Muons, with properties resembling those of electrons but 200 times heavier, can effectively reduce the atomic orbital radius, enabling central nuclei to overcome the coulomb force through the strong force. By introducing muons into a mixture of deuterium and tritium (two hydrogen isotopes), fusion is facilitated, releasing a 3.5MeV alpha particle and a 14.1MeV neutron. In the majority of cases, the muon is liberated and can initiate further fusions. However, approximately 0.8% of the time, it adheres to the alpha particle and remains bound until it either decays or undergoes reactivation through collisional ionization. To maximize the number of fusions per muon, it is crucial to enhance the cycling rate and reactivation fraction. Theoretical predictions and experimental data both suggest that the sticking rate decreases with increasing density. However, there exists a discrepancy between experimental observations and theoretical estimations regarding the extent of this decrease. To address these disparities, this experiment aims to investigate the cycling rate and sticking fraction under higher temperatures and pressures than previously explored.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Summary of Biomass Scale Cubical Triaxial Tester Results

09 BIOMASS FUELS↗

DOE OSTI2024

Beam Design for Muon Catalyzed Fusion

Fusion holds great promise as a clean and abundant energy source. However, traditional thermonuclear fusion encounters significant challenges due to the extreme temperatures required to overcome the coulomb barrier for two nuclei to fuse. In contrast, muon-catalyzed fusion presents an alternative approach that can surmount this barrier at significantly lower temperatures. Muons, with properties resembling those of electrons but 200 times heavier, can effectively reduce the atomic orbital radius, enabling central nuclei to overcome the coulomb force through the strong force. By introducing muons into a mixture of deuterium and tritium (two hydrogen isotopes), fusion is facilitated, releasing a 3.5MeV alpha particle and a 14.1MeV neutron. In the majority of cases, the muon is liberated and can initiate further fusions. However, approximately 0.8% of the time, it adheres to the alpha particle and remains bound until it either decays or undergoes reactivation through collisio nal ionization. To maximize the number of fusions per muon, it is crucial to enhance the cycling rate and reactivation fraction. Theoretical predictions and experimental data both suggest that the sticking rate decreases with increasing density. However, there exists a discrepancy between experimental observations and theoretical estimations regarding the extent of this decrease. To address these disparities, this experiment aims to investigate the cycling rate and sticking fraction under higher temperatures and pressures than previously explored.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Diagrammatic Monte Carlo Approach to Real‐frequency Response Functions and the Spin‐Fermion Model of Hot Spots (Final Report)

This three‐year research project was focused on two outstanding condensed matter problems (i) Real‐frequency response functions in Coulomb systems at finite temperature, and Fermi surface (FS) reconstruction in the Spin-Fermion (SF) model. The uniform electron gas (jellium) model, describing electrons interacting via long‐range Coulomb forces on positive neutralizing background, is fundamentally important both for understanding the physics of correlated electrons and for formulation of the time‐dependent density functional theory (TDDFT). The spin-fermion model has found a wide range of applications in the physics of cuprates and iron‐based superconductors to explain the “strange metal" behavior and to suggest a possible pairing mechanism for high‐temperature superconductivity. The project’s goals were development and application of the Diagrammatic Monte Carlo (DiagMC) techniques for solving the above problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Estimating Residual Gas Beam Loss in the BNL AGS Booster:Model, Numerical Tools, and Implications for a Polarimeter Chamber

Beamloss from residual gas scattering is calculated for a storage ring of circumference C = 200m, covering a linear magnetic rigidity ramp from B ρ inj = 1.25Tm to B ρ ext = 9.50Tm over tramp = 1.00s. Three loss mechanisms are considered: nuclear inelastic reactions, single Coulomb scattering beyond the acceptance angle of the machine, and charge-state exchange for heavy ions. Calculations are performed for protons and Au 32+ ions, the latter being the charge state delivered by the EBIS pre-injector into the BNL AGS Booster. At a baseline vacuum of P 0 = 5 × 10 −11 mbar the integrated fractional beam loss over the full ramp is negligible for protons (< 0.001%) and 33.1% for Au 32+ . The impact of a 1m polarimeter section at elevated pressure P s = 5 × 10 −9 mbar is evaluated: the proton loss remains negligible, while the Au 32+ loss rises to 45.1%, establishing the vacuum requirement for the polarimeter chamber. In the present compact approximate model, Au 32+ losses are dominated by charge exchange at injection, while proton losses are dominated by single Coulomb scattering. The design, outgassing budget, pumping strategy, and commissioning sequence for a UHV polarimeter chamber housing silicon detectors and ASICs are described in detail.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Quantum simulation of real-space dynamics

Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d-dimensional Schrödinger equation with η particles can be simulated with gate complexity O ~ (ηdFpoly(log(g'/ϵ))), where ϵ is the discretization error, g' controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g' from poly(g'/ϵ) to poly(log(g'/ϵ)) and polynomially improves the dependence on T and d, while maintaining best known performance with respect to η. For the case of Coulomb interactions, we give an algorithm using η 3 (d + η)Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates, and another using η 3 (4d) d/2 Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

A Micelle Electrolyte Enabled by Fluorinated Ether Additives for Polysulfide Suppression and Li Metal Stabilization in Li-S Battery

The Li-S battery is a promising next-generation technology due to its high theoretical energy density (2600 Wh kg -1 ) and low active material cost. However, poor cycling stability and coulombic efficiency caused by polysulfide dissolution have proven to be major obstacles for a practical Li-S battery implementation. In this work, we develop a novel strategy to suppress polysulfide dissolution using hydrofluoroethers (HFEs) with bi-functional, amphiphlic surfactant-like design: a polar lithiophilic "head" attached to a fluorinated lithiophobic "tail." A unique solvation mechanism is proposed for these solvents whereby dissociated lithium ions are readily coordinated with lithiophilic "head" to induce self-assembly into micelle-like complex structures. Complex formation is verified experimentally by changing the additive structure and concentration using small angle X-ray scattering (SAXS). These HFE-based electrolytes are found to prevent polysulfide dissolution and to have excellent chemical compatibility with lithium metal: Li||Cu stripping/plating tests reveal high coulombic efficiency (>99.5%), modest polarization, and smooth surface morphology of the uniformly deposited lithium. Li-S cells are demonstrated with 1395 mAh g-1 initial capacity and 71.9% retention over 100 cycles at >99.5% efficiency-evidence that the micelle structure of the amphiphilic additives in HFEs can prohibit polysulfide dissolution while enabling facile Li + transport and anode passivation.

25 ENERGY STORAGE↗

DOE OSTI2023

Finite element modeling of biomass hopper flow

Hoppers are widely used biomass handling devices that channel bulk biomass from storage to subsequent handling equipment. Jenike’s longstanding approach, based on the Mohr-Coulomb model, has been successfully used to design hoppers handling cohesionless granular materials such as grains and other agricultural produces. However, designing a hopper to ensure reliable biomass flow is found to be challenging due to cohesion, irregular particle shape, and bulk material elastoplasticity. This study aims to address the biomass handling engineering challenge with alternative constitutive material models concerning the flow behavior of bulk solids. Finite element modeling is an approach that allows for implementation of different material models, whose underlying constitutive theories assist in investigating the origin and manifestation of bulk mechanical behavior of granular materials. This study focuses on the incipient gravity hopper flow of two types of biomass feedstocks, i.e., ground corn stover and Douglas fir wood. Three widely used constitutive material models, i.e., Mohr-Coulomb model, modified Cam-Clay model, and Drucker-Prager/Cap model, are implemented. Using the flow pattern represented by the volume of biomass exhibiting more than 7% of axial strain (Kamath and Puri, 1999), the finite element model predicts that the bulk corn stover particulate material forms an arch, which represents a hampered transition from the static state to the dynamic flow-state out of the hopper, whereas bulk Douglas fir wood particulate material develops a reliable mass flow pattern. A laboratory scale hopper was used to experimentally determine the biomass flow conditions, which were subsequently compared with the predicted onset of flow by a finite element model (FEM). The developed FEM was found to correctly predict the initiation of mass flow for the milled Douglas fir wood, whereas corn stover was predicted to establish a strong core flow suggesting an unreliable handling characteristic. This observation aligns with the reported poor handling of milled corn stover.

09 BIOMASS FUELS↗

DOE OSTI2021

Efficient Hydrogen Delivery for Microbial Electrosynthesis via 3D-Printed Cathodes

The efficient delivery of electrochemically in situ produced H 2 can be a key advantage of microbial electrosynthesis over traditional gas fermentation. However, the technical details of how to supply large amounts of electric current per volume in a biocompatible manner remain unresolved. Here, we explored for the first time the flexibility of complex 3D-printed custom electrodes to fine tune H 2 delivery during microbial electrosynthesis. Using a model system for H 2 -mediated electromethanogenesis comprised of 3D fabricated carbon aerogel cathodes plated with nickel-molybdenum and Methanococcus maripaludis, we showed that novel 3D-printed cathodes facilitated sustained and efficient electromethanogenesis from electricity and CO 2 at an unprecedented volumetric production rate of 2.2 L CH4 /L catholyte /day and at a coulombic efficiency of 99%. Importantly, our experiments revealed that the efficiency of this process strongly depends on the current density. At identical total current supplied, larger surface area cathodes enabled higher methane production and minimized escape of H 2 . Specifically, low current density (<1 mA/cm 2 ) enabled by high surface area cathodes was found to be critical for fast start-up times of the microbial culture, stable steady state performance, and high coulombic efficiencies. Our data demonstrate that 3D-printing of electrodes presents a promising design tool to mitigate effects of bubble formation and local pH gradients within the boundary layer and, thus, resolve key critical limitations for in situ electron delivery in microbial electrosynthesis.

03 NATURAL GAS↗