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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Butterfly, Vinylidene-Like, Monobridged and Trans Structures of Si 2 H 2 + : Comparison to the Well-Characterized Neutral Si 2 H 2

This paper investigates four of the constitutional isomers of Si 2 H 2 + , namely the butterfly, vinylidene-like, monobridged, and trans structures. These isomer geometries were all studied using the CCSD(T) method with basis sets as large as cc-pV5Z. Higher level methods CCSDT and CCSDT(Q) were used for final energetics. It is found that the butterfly isomer has the lowest energy, followed by vinylidene-like and monobridged structures; the trans structure has the highest energy of the four. All structures were compared with their neutral counterparts. Partial charges are computed and it is found that all isomers share the positive charge between the silicon atoms. NBO analysis shows that the cation Si-Si bond order is reduced by 0.5 relative to the neutral versions of the same isomer in the case of the butterfly, vinylidene-like, and monobridged; and reduced by 0.6 for the trans isomer. Vibrational frequencies, infrared intensities, and dipole moments are predicted to encourage the spectroscopic identification of Si 2 H 2 + .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Jet shapes and fragmentation functions in Au+Au collisions at s NN = 200 GeV in STAR

The STAR Collaboration reports measurements of differential jet shapes and semi-inclusive jet fragmentation functions in Au+Au collisions at with the STAR detector at RHIC. Additionally, jet shapes, which represent the radial distribution of momentum carried by constituents, are measured differentially for (1) the charged particles transverse momentum and (2) the jet azimuthal angle relative to the second-order event plane. Based on the semi-inclusive population of jets recoiling from a high transverse momentum trigger hadron, jet fragmentation functions in 40-60% central heavy-ion collisions are measured, and compared to those in PYTHIA simulations for pp collisions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions

Multipole moments such as charge, dipole, and quadrupole are often invoked to rationalize intermolecular phenomena, but a low-order multipole expansion is rarely a valid description of electrostatics at the length scales that characterize nonbonded interactions. This is illustrated by examining several common misunderstandings rooted in erroneous electrostatic arguments. First, the notion that steric repulsion originates in Coulomb interactions is easily disproved by dissecting the interaction potential for Ar2. Second, the Hunter-Sanders model of π–π interactions, which is based on quadrupolar electrostatics, is shown to have no basis in accurate calculations. Third, curved “buckybowls” exhibit unusually large dipole moments, but these are ancillary to the forces that control their intermolecular interactions, as illustrated by two examples involving corannulene. Finally, the assumption that interactions between water and small anions are dictated by the dipole moment of H 2 O is shown to be false in the case of binary halide–water complexes. Furthermore, these examples present a compelling case that electrostatic explanations based on low-order multipole moments are very often counterfactual for nonbonded interactions at close range and should not be taken seriously in the absence of additional justification.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Temperature Dependence of Short and Intermediate Range Order in Molten MgCl 2 and Its Mixture with KCl

This article addresses the non-Debye-Waller temperature behavior in the intermediate range order for molten MgCl 2 and its mixtures with KCl from a theory, Molecular Dynamics and experimental X-ray scattering perspective and puts these findings in the context of discussions and controversies extending at least four decades. We find that these liquids are defined by two structural motifs. The first motif is associated with chains of positive-negative charge alternation; the second motif, which results in a prepeak in the structure function S(q), is associated with the interaction of Mg 2+ and Cl - ions that do not belong to the same charge alternation chain or aggregate. Our complementary X-ray scattering and computational results provide a quantitative explanation for the increase in intensity of the prepeak with temperature as opposed to the behavior of other peaks following normal Debye-Waller behavior. We note temperature has opposite effects on the prevalence of each of the two structural motifs, and the enhancement of one pattern appears to be at the detriment of the other. Whereas the intensity in S(q) associated with the charge alternation motif is diminished at higher temperature the opposite is true for the prepeak associated with the intermediate range order due to the second structural motif.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Competitive Adsorption of Lubricant Base Oil and Ionic Liquid Additives at Air/Liquid and Solid/Liquid Interfaces

Oil-soluble ionic liquids (ILs) have been proved as effective additives in lubricant oils through tribological experiments and post-test analytical analyses. Here, surface structures of lubricant base oil, oil-soluble ILs, and their mixtures at the air/liquid and solid/liquid interfaces have been studied using sum frequency generation (SFG) vibrational spectroscopy. At the air/base oil and air/IL interfaces, the alkyl chains of the studied compounds were shown to be conformationally disordered and their terminal methyl groups point outward at the liquid surface. The base oil dominates the air/(base oil + IL) interface due to its higher surface excess propensity and larger bulk concentration. At the solid (silica) surface, ILs adopt a structure with their charged headgroups in contact with the silica surface, while their alkyl chains are more conformationally ordered or packed compared to the air/IL interface. At the interface between silica and (base oil + IL) mixtures, ILs also preferentially adsorb to the silica surface with their layer structures somewhat different from those of ILs alone. These results showed that ILs can adsorb onto the solid surface even before tribological contacts are made. The insights obtained from this SFG study provide a better understanding of the role of ionic liquids in lubrication.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Interface property–functionality interplay suppresses bimolecular recombination facilitating above 18% efficiency organic solar cells embracing simplistic fabrication

Efficient exciton-to-charge generation from the introduction of non-fullerene acceptors (NFAs) has been an important breakthrough in organic solar cell (OSC) developments. However, low device fill factors (FFs) following significant free charge carrier recombination loss continue to undermine their marketplace potential. Previous studies have successfully uncovered the importance of donor and acceptor domains in promoting charge transport. However, the functionality of donor/acceptor (D/A) interfaces relevant to free charge recombination remains unclear despite such interfaces being present throughout the material. In this work, the disorder-induced uphill bulk-to-D/A interface transport energy landscape is unveiled to enhance the polaron recombination resistance thereby also mitigating the triplet state formation from back charge transfer. In simple words, increasing the interface disorder while keeping the purer domains highly ordered will impart greater bulk-to-interface differential energy which then serves as a recombination energy barrier. Herein, these are made possible by varying the NFA outer side chains from linear alkyls to bulkier 2D phenylalkyls which influence the donor–acceptor interaction and define the interfacial disorder. Meanwhile, the extent of interface disorder without tradeoff in geminate losses is dependent on electrostatics and nanomorphology driving efficient exciton dissociation. By understanding these interplays, remarkable FFs over 80% and power conversion efficiencies (PCEs) above 18% are revealed to remain accessible even with simple binary component device fabrication without additional components/treatments thereby maintaining the scalability. Consequently, the principles uncovered here will serve as the foundation to reach the optimum potential of binary and simple systems, a prerequisite to ultimately realize the most cost-effective OSC design strategies for practical applications.

14 SOLAR ENERGY↗
DOE OSTI2023

Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations

While nanoalloys are of paramount scientific and practical interest, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including the crystal phase, chemical ordering, and morphology, are challenging to control at the nanoscale, making it difficult to extend their use to industrial applications. Here, in this contribution, we focus on the gold/silver system that has two of the most prevalent noble metals and combine experiments with simulations to uncover the formation mechanisms at the atomic level. Nanoparticles were produced using a state-of-the-art inert-gas aggregation source and analyzed using transmission electron microscopy and energy-dispersive X-ray spectroscopy. Machine-learning-assisted molecular dynamics simulations were employed to model the crystallization process from liquid droplets to nanocrystals. Our study finds a preponderance of nanoparticles with five-fold symmetric morphology, including icosahedra and decahedra which is consistent with previous results on mono-metallic nanoparticles. However, we observed that gold atoms, rather than silver atoms, segregate at the surface of the obtained nanoparticles for all the considered alloy compositions. These segregation tendencies are in contrast to previous studies and have consequences on the crystallization dynamics and the subsequent crystal ordering. We finally showed that the underpinning of this surprising segregation dynamics is due to charge transfer and electrostatic interactions rather than surface energy considerations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c</em

Amide I difference spectroscopy is widely used to investigate protein function and structure changes. In this article, we show that the common approach of assigning features in amide I difference signals to distinct secondary structure elements in many cases may not be justified. Evidence comes from Fourier transform infrared (FTIR) and 2D-IR spectroelectrochemistry of the protein cytochrome c in the amide I range, in combination with computational spectroscopy based on molecular dynamics (MD) simulations. This combination reveals that each secondary structure unit, such as an alpha-helix or a beta-sheet, exhibits broad overlapping contributions, usually spanning a large part of the amide I region, which in the case of difference absorption experiments (such as in FTIR spectroelectrochemistry) may lead to intensity-compensating and even sign-changing contributions. We use cytochrome c as the test case, as this small electron-transferring redox-active protein contains different kinds of secondary structure units. Upon switching its redox-state, the protein exhibits a different charge distribution while largely retaining its structural scaffold. Our theoretical analysis suggests that the change in charge distribution contributes to the spectral changes and that structural changes are small. However, in order to confidently interpret FTIR amide I difference signals in cytochrome c and proteins in general, MD simulations in combination with additional experimental approaches such as isotope labeling, the insertion of infrared labels to selectively probe local structural elements will be required. In case these data are not available, a critical assessment of previous interpretations of protein amide I 1D- and 2D-IR difference spectroscopy data is warranted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Hetero-Orbital Two-Component Fractional Quantum Hall States in Bilayer Graphene

A two-dimensional electron system exposed to a strong magnetic field produces a plethora of strongly interacting fractional quantum Hall (FQH) states, the complex topological orders of which are revealed through exotic emergent particles, such as composite fermions, and fractionally charged Abelian and non-Abelian anyons. Much insight has been gained by the study of multicomponent FQH states, where spin and pseudospin indices of the electron contribute additional correlation. Traditional multicomponent FQH states develop in situations where the components share the same orbital states and the resulting interactions are pseudospin independent; this homo-orbital nature is also crucial to their theoretical understanding. Here, we study “hetero-orbital” two-component FQH states, in which the orbital index is part of the pseudospin, rendering the multicomponent interactions strongly SU(2) anisotropic in the pseudospin space. Such states, obtained in bilayer graphene at the isospin transition between 𝑁 = 0 and 𝑁 = 1 electron Landau levels, are markedly different from previous homo-orbital two-component FQH states. In particular, we observe strikingly different behaviors for the parallel-vortex and reverse-vortex attachment composite fermion states, and an anomalously strong two-component 2/5 state over a wide range of magnetic field before it abruptly disappears at a high field. Our findings, combined with detailed theoretical calculations, reveal the surprising robustness of the hetero-orbital FQH effects, significantly enriching our understanding of FQH physics in this novel regime.

Bilayer graphene↗
DOE OSTI2024

Nonreciprocal Coulomb drag between quantum wires in the quasi-one-dimensional regime

Coulomb drag experiments have been an essential tool to study strongly interacting low-dimensional systems. Historically, this effect has been explained in terms of momentum transfer between electrons in the active and the passive layer. We report Coulomb drag measurements between laterally coupled GaAs/AlGaAs quantum wires in the multiple one-dimensional (1D) sub-band regime that break Onsager's reciprocity upon both layer and current direction reversal, in contrast to prior 1D Coulomb drag results. The drag signal shows nonlinear current-voltage (I-V) characteristics, which are well characterized by a third-order polynomial fit. These findings are qualitatively consistent with a rectified drag signal induced by charge fluctuations. However, the nonmonotonic temperature dependence of this drag signal suggests that strong electron-electron interactions, expected within the Tomonaga-Luttinger liquid framework, remain important and standard interaction models are insufficient to capture the qualitative nature of rectified 1D Coulomb drag.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

S U ( 3 ) vector currents in baryon chiral perturbation theory combined with the 1 / N c expansion

Baryon chiral perturbation theory (BChPT) combined with the 1 / N c expansion is applied to the S U ( 3 ) vector currents. In terms of the ξ power counting linking the low-energy and 1 / N c expansions according to O ( ξ ) = O ( p ) = O ( 1 / N c ) , the study is carried out to next-to-next-to-leading order, and it includes S U ( 3 ) breaking corrections to the | Δ S | = 1 vector charges, charge radii, and magnetic moments and radii. The results are obtained for generic N c , allowing for investigating the various scalings in N c .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Charge- 4 e and Charge- 6 e Flux Quantization and Higher Charge Superconductivity in Kagome Superconductor Ring Devices

The flux quantization is a key indication of electron pairing in superconductors. For example, the well-known h / 2 e flux quantization is considered strong evidence for the existence of charge- 2 e , two-electron Cooper pairs. Here we report evidence for multicharge flux quantization in mesoscopic ring devices fabricated using the transition-metal kagome superconductor CsV 3 Sb 5 . We perform systematic magnetotransport measurements and observe unprecedented quantization of magnetic flux in units of h / 4 e and h / 6 e in magnetoresistance oscillations. Specifically, at low temperatures, magnetoresistance oscillations with period h / 2 e are detected, as expected from the flux quantization for charge- 2 e superconductivity. We find that the h / 2 e oscillations are suppressed and replaced by resistance oscillations with h / 4 e periodicity when the temperature is increased. Increasing the temperature further suppresses the h / 4 e oscillations, and robust resistance oscillations with h / 6 e periodicity emerge as evidence for charge- 6 e flux quantization. Our observations provide the first experimental evidence for the existence of multicharge flux quanta and emergent quantum matter exhibiting higher-charge superconductivity in the strongly fluctuating region above the charge- 2 e Cooper pair condensate, revealing new insights into the intertwined and vestigial electronic order in kagome superconductors. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

Use of diamond sensors for a high-flux, high-rate X-ray pass-through diagnostic

X-ray free-electron lasers (XFELs) deliver pulses of coherent X-rays on the femtosecond time scale, with potentially high repetition rates. While XFELs provide high peak intensities, both the intensity and the centroid of the beam fluctuate strongly on a pulse-to-pulse basis, motivating high-rate beam diagnostics that operate over a large dynamic range. The fast drift velocity, low X-ray absorption and high radiation tolerance properties of chemical vapour deposition diamonds make these crystals a promising candidate material for developing a fast (multi-GHz) pass-through diagnostic for the next generation of XFELs. A new approach to the design of a diamond sensor signal path is presented, along with associated characterization studies performed in the XPP endstation of the LINAC Coherent Light Source (LCLS) at SLAC. Qualitative charge collection profiles (collected charge versus time) are presented and compared with those from a commercially available detector. Quantitative results on the charge collection efficiency and signal collection times are presented over a range of approximately four orders of magnitude in the generated electron–hole plasma density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Strain-dependent luminescence and piezoelectricity in monolayer transition metal dichalcogenides

The modification of optical and electronic properties of transition metal dichalcogenides via mechanical deformation has been widely studied. Their ability to withstand large deformations before rupture has enabled large tunability of the bandgap, and further, the spatially varying strain has been shown to control the spatial distribution of the bandgap and lead to effects such as carrier funneling. Monolayer transition metal dichalcogenides exhibit a significant piezoelectric effect that could couple to a spatially inhomogeneous strain distribution to influence electronic and optical behavior. We investigate both experimentally and theoretically an example case of photoluminescence in structures with a strain distribution similar to that employed in single-photon emitters but generated here via nanoindentation. Using a mechanical model for strain induced by nanoindentation, we show that piezoelectricity can result in charge densities reaching 10 12 e/cm 2 and can generate electrostatic potential variations on the order of ±0.1 V across the suspended monolayer. We analyze the implications of these results for luminescence and exciton transport in monolayer transition metal dichalcogenides with spatially varying strain.

42 ENGINEERING↗
DOE OSTI2025

Common femtoscopic hadron-emission source in pp collisions at the LHC

The femtoscopic study of pairs of identical pions is particularly suited to investigate the effective source function of particle emission, due to the resulting Bose–Einstein correlation signal. In small collision systems at the LHC, pp in particular, the majority of the pions are produced in resonance decays, which significantly affect the profile and size of the source. In this work, we explicitly model this effect in order to extract the primordial source in pp collisions at $\sqrt{s}$ = 13 TeV from charged π–π correlations measured by ALICE. We demonstrate that the assumption of a Gaussian primordial source is compatible with the data and that the effective source, resulting from modifications due to resonances, is approximately exponential, as found in previous measurements at the LHC. The universality of hadron emission in pp collisions is further investigated by applying the same methodology to characterize the primordial source of K–p pairs. The size of the primordial source is evaluated as a function of the transverse mass (m T ) of the pairs, leading to the observation of a common scaling for both π–π and K–p, suggesting a collective effect. Further, the present results are compatible with the m T scaling of the p–p and p–Λ primordial source measured by ALICE in high multiplicity pp collisions, providing additional evidence for the presence of a common emission source for all hadrons in small collision systems at the LHC. This will allow the determination of the source function for any hadron–hadron pairs with high precision, granting access to the properties of the possible final-state interaction among pairs of less abundantly produced hadrons, such as strange or charmed particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Size and Charge Effects on Crossover of Flow Battery Reactants Evaluated by Quinone Permeabilities Through Nafion

Organic reactants are promising candidates for long-lifetime redox flow batteries, and synthetic chemistry unlocks a wide design space for new molecules. Minimizing crossover of these molecules through ion exchange membranes is one important design consideration, but the ways in which the crossover rate depends on the structure of the crossing species remain unclear. Here, we contribute a systematic evaluation of size- and charge-based effects on dilute-solution small molecule permeability through the Nafion NR212 cation exchange membrane. We found that increasing the magnitude of charge number z with the same sign as membrane fixed charges, achieved here by successive sulfonation of quinone redox cores, results in more than an order of magnitude permeability reduction per sulfonate. Size-based effects, understood by comparing the Stokes radii of the quinones studied, also reduces permeability with increasing effective molecule size, but doubling the effective size of the redox reactants resulted in a permeability decrease of less than a factor of three.

25 ENERGY STORAGE↗
NASA NTRS1973

Correlation of ion and beam current densities in Kaufman thrusters.

In the absence of direct impingement erosion, electrostatic thruster accelerator grid lifetime is defined by the charge exchange erosion that occurs at peak values of the ion beam current density. In order to maximize the thrust from an engine with a specified grid lifetime, the ion beam current density profile should therefore be as flat as possible. Knauer (1970) has suggested this can be achieved by establishing a radial plasma uniformity within the thruster discharge chamber; his tests with the radial field thruster provide an example of uniform plasma properties within the chamber and a flat ion beam profile occurring together. It is shown that, in particular, the ion density profile within the chamber determines the beam current density profile, and that a uniform ion density profile at the screen grid end of the discharge chamber should lead to a flat beam current density profile.

Wilbur, P. J.↗
NASA NTRS1976

Plasma kinetic processes in a strong d.c. magnetic field

The electrostatic guiding center approximation is used to describe the kinetic processes of a strongly magnetized tenuous plasma in two dimensions, in both the fluid and charged rod descriptions. The basic kinetic description of the plasma is in terms of the statistically-distributed Fourier coefficients associated with the velocity and enstrophy (charge density) fields. It is shown that the system exhibits a tendency to long range order characterized by macroscopic vorticity concentrations comparable in size to that of the system. These types of structure have historically been called convection cells and can be quite efficient at transporting particles transverse to a magnetic field.

Montgomery, D.↗