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DOE OSTI2023

Uncertainty quantification of transition operators in the empirical shell model

While empirical shell model calculations have successfully described low-lying nuclear data for decades, only recently has significant effort been made to quantify the uncertainty in such calculations. Here, in this study, we quantify the statistical error in effective parameters for transition operators in empirical calculations in the sd (1s 1/2 -0d 3/2 -0d 5/2 ) valence space, specifically the quenching of Gamow-Teller transitions, effective charges for electric quadrupole (E2) transitions, and the effective orbital and spin couplings for magnetic dipole (M1) transitions and moments. We find the quenching factor for Gamow-Teller transitions relative to free-space values is tightly constrained. For effective M1 couplings, we found isoscalar components more constrained than isovector. This detailed quantification of uncertainties, while highly empirical, nonetheless is an important step towards interpretation of experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Perspectives on Dye Sensitization of Nanocrystalline Mesoporous Thin Films

Recent advances in our mechanistic understanding of dye-sensitized electron transfer reactions occurring at metal oxide interfaces are described. These advances were enabled by the advent of mesoporous thin films, comprised of anatase TiO 2 nanocrystallites, that are amenable to spectroscopic and electrochemical characterization in unprecedented molecular-level detail. The metal-to-ligand charge transfer (MLCT) excited states of Ru polypyridyl compounds serve as the dye sensitizers. Excited-state injection often occurs on ultrafast time scales with yields that can be tuned from unity to near zero through modification of the sensitizer or the electrolyte composition. Transport of the injected electron and the oxidized sensitizer (hole hopping) are both operative in the composite mechanism for charge recombination between the injected electron and the oxidized sensitizer. Sensitizers that contain a pendant electron donor, as well as core/shell SnO 2 /TiO 2 nanostructures, often prolong the lifetime of the injected electron and provide fundamental insights into adiabatic and nonadiabatic electron transfer mechanisms. Regeneration of the oxidized sensitizer by iodide is enhanced through halogen bonding, orbital pathways, and ion pairing. A substantial ~10 MV cm –1 electric field is created by electron injection into TiO 2 nanocrystallites that induces ion migration, reports on the sensitizer dipole orientation, and (in some cases) reorients or flips the sensitizer. Dye-sensitized conductive oxides also promote long-lived charge separation with bias dependent kinetics that provide insights into the reorganization energies associated with electron and proton-coupled electron transfer in the electric double layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Double Aperture HTS Dipole Magnet Model for the Persistent Current Operation

Particle accelerators use many different types of magnets. There is an interest in replacing rather low-field conventional resistive magnets with high-temperature superconducting (HTS) magnets. The main goal is to reduce operational expenses, which is critical during the continuously increasing cost of electricity. At Fermilab, several HTS accelerator magnets were built and successfully tested. The paper described a variant of the double-aperture dipole magnet that could be suitable for future Lepton Colliders. A single short-circuited HTS coil of 3.8 kA generates a homogeneous magnetic field of 57 mT in both magnet gaps of 84 mm. The short model magnet was designed, built, and successfully tested at liquid nitrogen temperature. This magnet works in a persistent current mode, which provides additional cost savings when used in particle storage rings operated at a stable magnetic field. The results of design, fabrication, and tests are presented and discussed. The magnet demonstrated a high magnetic field stability in both apertures, efficiency of correction coils, and primary powering circuit.

Kashikhin, Vladimir [Fermilab] (ORCID:000000017249↗

DOE OSTI2024

Cavity-modified molecular dipole switching dynamics

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light–molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli–Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule–cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

Chemistry↗

DOE OSTI2022

Ferroelectric Ordering in Nanosized PbTiO 3

The insight into the three-dimensional configuration of ferroelectric ordering in ferroelectric nanomaterials is motivated by the application of the development of functional nanodevices and the structural designing. However, the atomic deciphering of the spatial distribution of ordered structure remains challenging for the limitation of dimension and probing techniques. Here, in this paper, a neutron pair distribution function (nPDF) was utilized to analyze the spontaneous polarization distribution of zero-dimensional PbTiO 3 nanoparticles in three dimensions, via the application of reverse Monte Carlo (RMC) modeling. The comprehensive identification with transmission electron microscopy verified the linear characteristics of polarization along the c-axis in the main body, while electric polarization distribution on the surface was enhanced abnormally. In addition, the correlation of dipole vectors extending to three unit cells below the surface is retained. This work shows an application of the micro/macroscale information to effectively decode the polarization structure of nanoferroelectrics, providing new views of designing nanoferroelectric devices.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Charge And Dynamic Current On Tubular Antennas For Various Drive Conditions

The mixed boundary value problem of a tubular conductor is solved using an approximate representation of its Fourier coefficients. A two term solution is derived, which represents the solution over an extremely broad range of aspect ratios. This representation is used to find the electrostatic solution and capacitance of a charged tube as well as the solution of a tube in a uniform field and its dipole moment. This second case is directly useful as a model for a monopole electric field probe. This approximation is a special case of a representation using a combination of Chebyshev and Legendre polynomials. Combining the charged tube and tube in a uniform field allows the solution of voltage driven tubular antennas. Comparisons are made with numerical solutions using piecewise sinusoidal representations of the current. The results are also generalized to the dynamic case and up to and beyond the first resonance. Simple corrections for finite gap and delta gap drives to magnetic frill drives are examined using infinite tube integral transform representations. Corrections between magnetic frill drives and coaxial drives are also given. Approximate drive corrections using conformal mapping and an effective radius are also discussed. Finally, this efficient current representation is applied to the magnetic problem involving simple tubular solenoids.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Exploring Plasma Heating in the Current Sheet Region in a Three-dimensional Coronal Mass Ejection Simulation

We simulate a coronal mass ejection using a three-dimensional magnetohydrodynamic code that includes coronal heating, thermal conduction, and radiative cooling in the energy equation. The magnetic flux distribution at 1 Rs is produced by a localized subsurface dipole superimposed on a global dipole field, mimicking the presence of an active region within the global corona. Transverse electric fields are applied near the polarity inversion line to introduce a transverse magnetic field, followed by the imposition of a converging flow to form and destabilize a flux rope, producing an eruption. We examine the quantities responsible for plasma heating and cooling during the eruption, including thermal conduction, radiation, adiabatic effects, coronal heating, and ohmic heating. We find that ohmic heating is an important contributor to hot temperatures in the current sheet region early in the eruption, but in the late phase, adiabatic compression plays an important role in heating the plasma there. Thermal conduction also plays an important role in the transport of thermal energy away from the current sheet region throughout the reconnection process, producing a “thermal halo” and widening the region of high temperatures. We simulate emission from solar telescopes for this eruption and find that there is evidence for emission from heated plasma above the flare loops late in the eruption, when the adiabatic heating is the dominant heating term. These results provide an explanation for hot supra-arcade plasma sheets that are often observed in X-rays and extreme ultraviolet wavelengths during the decay phase of large flares.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

A Universal Model of Cation Effects in Electrocatalysis

Electrolyte cations are conventionally viewed as inert spectators in electrocatalysis. However, a wealth of observations show that catalytic rates are often highly sensitive to cation identity. Despite their prevalence, these cation effects have resisted a unified mechanistic explanation, with different physical phenomena implicated across reaction chemistries, catalyst compositions, and choice of solvent. In this perspective, we describe a general framework for understanding cation effects in electrocatalysis based on electrostatics. We argue that cations influence reaction rates by modifying the strength of the electric field present at the catalyst surface, which alters the energetics of adsorbed intermediates and transition states according to their dipole moments and polarizabilities. The magnitude of this field depends on how cations arrange at the electrode surface, controlled by their size, shape, solvation, and packing efficiency. Cations that can arrange more densely result in a steeper potential drop at the electrode surface and consequently a stronger electric field. Our model further identifies two criteria for observing cation effects: (1) the operating potential must be negative of the electrode’s potential of zero total charge, ensuring that cations accumulate at the interface, and (2) the energetics of the kinetically relevant elementary step must be field sensitive. This framework reconciles previously inconsistent trends, including why cation effects appear only for some catalysts, why reaction selectivity is sensitive to cation identity, and why activity can increase with cation size on certain metals but decrease on others. Supported by kinetic measurements, spectroscopy, and atomistic simulations, the model provides both conceptual value for building intuition about catalysis at charged interfaces and predictive value for anticipating trends for new reactions, catalysts, and electrolytes. We conclude by highlighting the importance of electric fields across electrochemical, thermochemical, and biological catalysis and propose that considering the electrostatic environment around active sites offers new opportunities for improving activity and selectivity.

cation effects↗

DOE OSTI2021

Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant‐Free Hole Transporting Material for Stable Perovskite Solar Cells with >21 % Efficiency

Abstract Low conductivity and hole mobility in the pristine metal phthalocyanines greatly limit their application in perovskite solar cells (PSCs) as the hole‐transporting materials (HTMs). Here, we prepare a Ni phthalocyanine (NiPc) decorated by four methoxyethoxy units as HTMs. In NiPc, the two oxygen atoms in peripheral substituent have a modified effect on the dipole direction, while the central Ni atom contributes more electron to phthalocyanine ring, thus efficiently increasing the intramolecular dipole. Calculation analyses reveal the extracted holes within NiPc are mainly concentrated on the phthalocyanine core induced by the intramolecular electric field, and further to be transferred by π‐π stacking space channel between NiPc molecules. Finally, the best efficiency of PSCs with NiPc as dopant‐free HTMs realizes a record value of 21.23 % (certified 21.03 %). The PSCs also exhibit the good moisture, heating and light stabilities. This work provides a novel way to improve the performance of PSCs with free‐doped metal phthalocyanines as HTMs.

Yu, Zefeng↗

DOE OSTI2021

Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant-Free Hole Transporting Material for Stable Perovskite Solar Cells with >21 % Efficiency

Not provided.

Chemistry↗

DOE OSTI2024

HTS Accelerator Magnets Conceptual Design for Future Lepton Colliders

There is an interest in designing superconducting magnet systems for future lepton circular colliders. This application requires many low-field iron-dominated dipole and quadrupole magnets. Conventional room-temperature magnets are often used because of their low field, low total current, and low power losses. However, high electricity bills for large accelerators drive magnet design to superconductivity. High-temperature superconducting (HTS) magnets can substantially reduce energy losses in magnet systems. The present study investigated the conceptual design of HTS dipole and quadrupole magnets operating in persistent current mode. Energy is transferred into the magnet from an external detachable power source. A continuously circulating current generates a stable magnetic field. The iron-dominated magnet system concept was investigated using OPERA3D code, and the results confirmed the proposed approach’s validity.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Guiding center and gyrokinetic orbit theory for large electric field gradients and strong shear flows

The guiding center and gyrokinetic theory of magnetized particle motion is extended to the regime of large electric field gradients perpendicular to the magnetic field. A gradient in the electric field directly modifies the oscillation frequency and causes the Larmor orbits to deform from circular to elliptical trajectories. In order to retain a good adiabatic invariant, there can only be strong dependence on a single coordinate at lowest order, so that resonances do not generate chaotic motion that destroys the invariant. When the gradient across magnetic flux surfaces is dominant, the guiding center drift velocity becomes anisotropic in response to external forces and additional curvature drifts must be included. The electric polarization density remains gyrotropic, but both the polarization and magnetization are modified by the change in gyrofrequency. The theory can be applied to shear flows that are even stronger than those observed in the edge transport barrier of a high-performance tokamak (H-mode) pedestal, even if the toroidal field is as small as or even smaller than the poloidal field. Yet, the theory retains a mathematical form that is similar to the standard case and can readily be implemented within existing simulation tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the influence of the underlying QM method and charge partitioning scheme on these electrostatic quantities, we analyze over 250 configurations of an acetone solute molecule in five solvents of variable polarity. We find that electric field calculations are highly sensitive to the choice of charge partitioning method. Even among real-space charge schemes, acetone Stark tuning rates differ by up to a factor of 2. Benchmarking computed solvent dipole moments against experimental bulk values, we conclude that the CM5, ADCH, and Hirshfeld-I charge schemes most reliably capture solvent electrostatics and therefore provide a more faithful foundation for computing electric fields. When constructed from these real-space charges, electric fields are nearly insensitive to basis set size and monotonically increase in magnitude with higher Fock exchange. We also demonstrate efficient convergence of QM electrostatics when more distant molecules are represented solely by MM point charges, reducing computational overhead. Leveraging these findings, we demonstrate the use of pyEF to deduce environmental effects on a transition metal complex from a Ga 4 L 6 12– nanocage and quantify the dominant role of organic linkers in orchestrating electrostatic preorganization.

electric fields↗

DOE OSTI2023

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗

DOE OSTI2025

Rapid Cycling ReBCO Dipole Magnet Concept for Muon Acceleraion

We present a concept of the rapid-cycling 1.7 T ReBCO magnet for 1 to 10 kT/s ramping range as required for muon acceleration in a future muon collider presently under study. This approach is based on the 6 kA CORC-like cable constructed with 12 superconducting ReBCO tapes of 2 mm width. Based on theoretical prediction there is a linear scaling of the ReBCO cable hysteresis loss with the crossing magnetic field possibly generating power loss independent of the magnetic field ramping speed. This feature makes this ReBCO cable suitable for the construction of rapid-cycling magnets. In this work we outline the design of a dipole magnet for 1.7 T gap magnetic field and discuss the helium coolant parameters for the minimal electric power.

Piekarz, Henryk [Fermilab] (ORCID:0000000194225662↗

DOE OSTI2025

Rapid-cycling ReBCO dipole magnet concept for muon acceleration

Piekarz, Henryk [Fermilab] (ORCID:0000000194225662↗

DOE OSTI2021

Photoinduced Rotation of Colloidal Semiconductor Nanocrystals in an Electric Field

In this work, we demonstrate that solution-phase semiconductor nanocrystals (NCs) undergo photoinduced rotation in an external electric field. Present measurements backed by theoretical calculations show that the rotation of colloidal NCs is driven by the excited-state dipole moment, which is counterbalanced by the solvent viscosity drag. Corresponding angular velocities range from 0.5°/ns for cubic CsPbBr 3 NCs to 3°/ns for nanoparticles with a large photoinduced charge separation (CdSe/CdS core–shell and dot-in-a-rod NCs). Because of photoinduced rotation, solution-phase semiconductor NCs exhibited an order-of-magnitude increase in the spectral changes caused by the quantum confined Stark effect (QCSE), compared to solid NC assemblies. The enhanced QCSE of colloidal NCs reflected their global alignment in solution, which could be retained in a solid environment by slow crystallization. Overall, we expect that the demonstrated phenomenon of the colloidal nanocrystal rotation in an electric field will open up new avenues for developing electro-optical and voltage-sensitive applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

We report the catalytic power of an electric field depends on its magnitude and orientation with respect to the reactive chemical species. Understanding and designing new catalysts for electrostatic catalysis thus requires methods to measure the electric field orientation and magnitude at the molecular scale. We demonstrate that electric field orientations can be extracted using a two-directional vibrational probe by exploiting the vibrational Stark effect of both the C=O and C–D stretches of a deuterated aldehyde. Combining spectroscopy with molecular dynamics and electronic structure partitioning methods, we demonstrate that, despite distinct polarities, solvents act similarly in their preference for electrostatically stabilizing large bond dipoles at the expense of destabilizing small ones. In contrast, we find that for an active-site aldehyde inhibitor of liver alcohol dehydrogenase, the electric field orientation deviates markedly from that found in solvents, which provides direct evidence for the fundamental difference between the electrostatic environment of solvents and that of a preorganized enzyme active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗