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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer

We report on the discovery and detailed exploration of the unconventional photo-switching mechanism in metallofullerenes, in which the energy of the photon absorbed by the carbon cage π-system is transformed to mechanical motion of the endohedral cluster accompanied by accumulation of spin density on the metal atoms. Comprehensive photophysical and electron paramagnetic resonance (EPR) studies augmented by theoretical modelling are performed to address the phenomenon of the light-induced photo-switching and triplet state spin dynamics in a series of Y x Sc 3-x N@C 80 (x = 0–3) nitride clusterfullerenes. Variable temperature and time-resolved photoluminescence studies revealed a strong dependence of their photophysical properties on the number of Sc atoms in the cluster. All molecules in the series exhibit temperature-dependent luminescence assigned to the near-infrared thermally-activated delayed fluorescence (TADF) and phosphorescence. The emission wavelengths and Stokes shift increase systematically with the number of Sc atoms in the endohedral cluster, whereas the triplet state lifetime and S 1 –T 1 gap decrease in this row. For Sc 3 N@C 80 , we also applied photoelectron spectroscopy to obtain the triplet state energy as well as the electron affinity. Spin distribution and dynamics in the triplet states are then studied by light-induced pulsed EPR and ENDOR spectroscopies. The spin–lattice relaxation times and triplet state lifetimes are determined from the temporal evolution of the electron spin echo after the laser pulse. Well resolved ENDOR spectra of triplets with a rich structure caused by the hyperfine and quadrupolar interactions with 14 N, 45 Sc, and 89 Y nuclear spins are obtained. The systematic increase of the metal contribution to the triplet spin density from Y 3 N to Sc 3 N found in the ENDOR study points to a substantial fullerene-to-metal charge transfer in the excited state. These experimental results are rationalized with the help of ground-state and time-dependent DFT calculations, which revealed a substantial variation of the endohedral cluster position in the photoexcited states driven by the predisposition of Sc atoms to maximize their spin population.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the effect of ELM and code-coupling frequencies on plasma and material modeling of dynamic recycling in divertors

Abstract Integrated modeling of plasma-surface interactions provides a comprehensive and self-consistent description of the system, moving the field closer to developing predictive and design capabilities for plasma facing components. One such workflow, including descriptions for the scrape-off-layer plasma, ion-surface interactions and the sub-surface evolution, was previously used to address steady-state scenarios and has recently been extended to incorporate time-dependence and two-way information flow. The new model can address dynamic recycling in transient scenarios, such as the application presented in this paper: the evolution of W samples pre-damaged by helium and exposed to ELMy H-mode plasmas in the DIII-D DiMES. A first set of simulations explored the effect of ELM frequency. This study was discussed in detail in this conference’s proceedings and is summarized here. The 2nd set of simulations, which is the focus of this paper, explores the effect of code-coupling frequency. These simulations include initial SOLPS solutions converged to the inter-ELM state, ion impact energy ( E in ) and angles ( A in ) calculated by hPIC2, and an improved heat transfer description in Xolotl. The model predicts increases in particle fluxes and decreases in heat fluxes by 10%–20% with the coupling time-step. Compared with the first set of simulations, the less shallow impact angle leads to smaller reflection rates and significant D implantation. The higher fraction of implanted flux (and deeper), in particular during ELMs, increases the accumulated D content in the W near-surface region. Future expansion of the workflow includes coupling to hPIC2 and GITR to ensure accurate descriptions of E in and A in , and W impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Reply to comment by Remya et al. on “Effects of electron temperature anisotropy on proton mirror instability evolution”

In the comment to our paper, Remya et al. (2017) state that we conclude that their theory is incorrect; however, no such conclusion is in our paper. In fact, as stated in their paper, we agree with their theory that shows the impact of heavy ions and electron temperature anisotropy on the competition of the ion anisotropy instabilities. While their linear theory is correct, our paper focused on the nonlinear evolution, where one needs to be careful in assuming a given electron anisotropy, because electrons themselves can be unstable to the electron whistler instability, which quickly lowers the anisotropy to levels where, in the absence of heavy ions, it is not sufficient to significantly change the balance between proton cyclotron and mirror mode. We agree that the electron whistler instability will not lead to complete isotropization of the electrons but only lower it to the instability threshold. In the parameter regime addressed, this limited isotropization will still eliminate the dominance of mirror mode and restore the usual dominance of the proton cyclotron mode, so our point still stands. Our simulations showed an isotropization of the electrons beyond the electron whistler threshold. In this paper, we will show that there are two contributing reasons: The nonlinear evolution of the mirror instability affects the electron anisotropy, as does unphysical numerical heating due to the limited resolution of a particle-in-cell simulation. Finally, we further discuss the coexistence of electron whistler instability and mirror instability, and we agree that both instabilities can be present in the magnetosheath.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Anisotropic flow and flow fluctuations of identified hadrons in Pb–Pb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

The first measurements of elliptic flow of π ± , K ± , p+$\bar{p}$, K$_{S}^{0}$, Λ+$\bar{Λ}$, $\phi$, Ξ – +$\barΞ$ + , and Ω – +$\barΩ$ + using multiparticle cumulants in Pb–Pb collisions at $\sqrt{s_{NN}}$= 5.02 TeV are resented. Results obtained with two- (v 2 {2}) and four-particle cumulants (v 2 {4}) are shown as a function of transverse momentum, p T , for various collision centrality intervals. Combining the data for both v 2 {2} and v 2 {4} also allows us to report the first measurements of the mean elliptic flow, elliptic flow fluctuations, and relative elliptic flow fluctuations for various hadron species. These observables probe the event-by-event eccentricity fluctuations in the initial state and the contributions from the dynamic evolution of the expanding quark–gluon plasma. The characteristic features observed in previous p T -differential anisotropic flow measurements for identified hadrons with two-particle correlations, namely the mass ordering at low p T and the approximate scaling with the number of constituent quarks at intermediate p T , are similarly present in the four-particle correlations and the combinations of v 2 {2} and v 2 {4}. In addition, a particle species dependence of flow fluctuations is observed that could indicate a significant contribution from final state hadronic interactions. The comparison between experimental measurements and CoLBT model calculations, which combine the various physics processes of hydrodynamics, quark coalescence, and jet fragmentation, illustrates their importance over a wide p T range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Reconstructing quintessence

We present an Effective Field Theory based reconstruction of quintessence models of dark energy directly from cosmological data. We show that current cosmological data possess enough constraining power to test several quintessence model properties for redshifts z ϵ [0, 1.5] with no assumptions about the behavior of the scalar field potential. We use measurements of the cosmic microwave background, supernovae distances, and the clustering and lensing of galaxies to constrain the evolution of the dark energy equation of state, Swampland Conjectures, the shape of the scalar field reconstructed potential, and the structure of its phase space. The standard cosmological model still remains favored by data and, within quintessence models, deviations from its expansion history are bounded to be below the 10% level at 95% confidence at any redshift below z = 1.5.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Spectrally filtered ps–ns emission dynamics of atmospheric-pressure nanosecond pulsed plasmas

The temporal dynamics of atmospheric-pressure nanosecond pulsed plasma discharges in a pin-to-pin electrode configuration are studied using streak-camera line imaging of the interelectrode gap with a time resolution as short as ~25 ps. Discharge emission initiates homogeneously throughout the interelectrode gap with no detectable streamer propagation and then temporally decays in two distinct phases. Plasma emission bands attributed to various electronic transitions are tracked for single discharges in air and N 2 . Spectral filtering of the excited molecular states reveals that the N 2 (C–B) and N 2 (B–A) emission bands evolve in distinct early and late phases, respectively, with a time separation of ~15–20 ns. Furthermore, significant differences in the temporal dynamics of plasma discharges in air and N2 are observed. High levels of excited-state atomic oxygen and NO appear after the initial decay of the N 2 (C) state and coincide primarily with the latter phases of plasma evolution in air environments. From temporal traces of discharge emission, the formation and relaxation timescales of the electronically excited states of N 2 are quantified in pure N2 and air environments with sub-nanosecond resolution. The streak-OES (optical emission spectroscopy) technique enables quantitative time-resolved studies of key chemical species for model validation in ultra-short-pulsed plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Electroweak logarithms in inclusive cross sections

We expand the framework to perform all-orders resummation of electroweak logarithms of Q/M for inclusive scattering processes at energies Q much above the electroweak scale M . We determine all ingredients needed at next-to-leading logarithmic (NLL) order and provide an explicit recipe to implement this for 2 → 2 processes. PDF evolution including electroweak corrections, which lead to Sudakov double logarithms, is computed. If only the invariant mass of the final state is measured, all electroweak logarithms can be resummed by the PDF evolution, at least to LL. However, simply identifying a lepton in the final state requires the corresponding fragmentation function and introduces angular dependence through the exchange of soft gauge bosons. Furthermore, we show the importance of polarization effects for gauge bosons, due to the chiral nature of SU(2) — even the gluon distribution in an unpolarized proton becomes polarized at high scales due to electroweak effects. We justify our approach with a factorization analysis, finding that the objects entering the factorization theorem do not need to be SU(2) × U(1) gauge singlets, even though we perform the factorization and resummation in the symmetric phase. We also discuss a range of extensions, including jets and how to calculate the EW logarithms when you are fully exclusive in the central (detector) region and fully inclusive in the forward (beam) regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1980

Protoplanetary core formation by rain-out of minerals

Models of giant protoplanets computed by DeCampli and Cameron (1979) show that Fe and other minerals in the planet interior are in a liquid state during one of the stages of protoplanet evolution. A model of coalescence of liquid drops was developed using the 'stochastic' collection equation of Slattery (1978); the growth times to droplets was much shorter than the period during which the drops are in a liquid state. Brownian collection quickly coalesced the tiny droplets to a radius of 0.005 cm; gravitational collection was required to form droplets of radii greater than 0.005 cm.

Slattery, W. L.↗
DOE OSTI2017

Solute mixing regulates heterogeneity of mineral precipitation in porous media

Here, synchrotron X-ray microtomography was used to track the spatiotemporal evolution of mineral precipitation and the consequent alteration of the pore structure. Column experiments were conducted by injecting CaCl 2 and NaHCO 3 solutions into granular porous media either as a premixed supersaturated solution (external mixing) or as separate solutions that mixed within the specimen (internal mixing). The two mixing modes produced distinct mineral growth patterns. While internal mixing promoted transverse heterogeneity with precipitation at the mixing zone, external mixing favored relatively homogeneous precipitation along the flow direction. The impact of precipitation on pore water flow and permeability was assessed via 3-D flow simulations, which indicated anisotropic permeability evolution for both mixing modes. Under both mixing modes, precipitation decreased the median pore size and increased the skewness of the pore size distribution. Such similar pore-scale evolution patterns suggest that the clogging of individual pores depends primarily on local supersaturation state and pore geometry.

42 ENGINEERING↗
DOE OSTI2022

Time Evolution in Quantum Cosmology

The quantum description of time evolution in non-linear gravitational systems such as cosmological space-times is not well understood. We show, in the simplified setting of mini-superspace, that time evolution of this system can be obtained using a gauge fixed path integral, as long as one does not integrate over proper time. Using this gauge fixed action we can construct a Hamiltonian in the coherent - or classical - state basis. We show that by construction the coherent states satisfy the classical dynamical equations of General Relativity. They do not satisfy the Hamiltonian constraint. A consequence of this is that the Wheeler-DeWitt equation should not be satisfied in quantum gravity. Classical states have a natural non-trivial time evolution since they are not eigenstates of the Hamiltonian. A general feature of the unconstrained quantum theory of gravity is the prediction of a pressureless dark matter component of either sign energy density in the classical universe which may lead to novel phenomenology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

H-cluster Intermediates and Catalytic Properties of Clostridium pasteurianum [FeFe]-Hydrogenase III

[FeFe]-Hydrogenases are structurally diverse enzymes that catalyze reversible H2 activation at a catalytic cofactor or H-cluster. The H-cluster is a [4Fe-4S] cubane linked by a cysteine thiolate to a diiron subsite containing unique CO, CN-, and dithiomethylamine ligands. The established H-cluster resting state of [4Fe-4S]2+-[FeII-FeI], or Hox, functions in H2 binding and oxidation, or by proton-coupled reduction initiates H2 evolution. In contrast, in Clostridium pasteurianum [FeFe]-hydrogenase III (CpIII) the resting state of the H-cluster is fully oxidized, [4Fe-4S]2+-[FeII-FeII], or Hox+1. To begin to understand if Hox+1 has a role in the mechanism of CpIII, we determined the spectroscopic and redox properties of CpIII H-cluster states under catalytic conditions. CpIII poised in Hox+1 and either equilibrated under 1 atm of H2 or reduced with sodium dithionite, resulted in a mixture of reduced states including Hox (Em8 = -407 mV), Htrans-like [4Fe-4S]+-[FeII-FeII] (Em8 = -418 mV), Hred [4Fe-4S]+-[FeII-FeI], and HredH+ [4Fe-4S]2+-[FeI-FeI] (Em8 = -455-480 mV). Under H2 the population of the Htrans-like state was >20-fold higher than Hox, implicating a role in CpIII catalysis. Unlike other enzymes, there was no spectral evidence of fully reduced states, such as HsredH+ ([4Fe-4S]+-[FeI-FeI]) or Hhyd ([4Fe-4S]+-[FeII-FeII]-H-). Thus, while the H-cluster states of CpIII encompass most of the catalytic intermediates, it is either unable to form HsredH+ and Hhyd, or these states are highly destabilized in CpIII. Thus, these results demonstrate that catalytic intermediates of reduced CpIII differ from the typical intermediates of other catalytic [FeFe]-hydrogenases and may explain the catalytic preference for H2 production.

08 HYDROGEN↗
DOE OSTI2021

Intertwined Topological and Magnetic Orders in Atomically Thin Chern Insulator MnBi 2 Te 4

The interplay between band topology and magnetic order plays a key role in quantum states of matter. MnBi 2 Te 4 , a van der Waals magnet, has recently emerged as an exciting platform for exploring Chern insulator physics. Its layered antiferromagnetic order was predicted to enable even-odd layer-number dependent topological states, supported by promising edge transport measurements. Furthermore, it becomes a Chern insulator when all spins are aligned by an applied magnetic field. However, the evolution of the bulk electronic structure as the magnetic state is continuously tuned and its dependence on layer number remains unexplored. Here, employing multimodal probes, we establish oneto-one correspondence between bulk electronic structure, magnetic state, topological order, and layer thickness in atomically thin MnBi 2 Te 4 devices. As the magnetic state is tuned through the canted magnetic phase, we observe a band crossing, i.e., the closing and reopening of the bulk bandgap, corresponding to the concurrent topological phase transition. Surprisingly, we find that the even- and odd-layer number devices exhibit a similar topological phase transition coupled to magnetic states, distinct from recent theoretical and experimental reports. Our findings shed new light on the interplay between band topology and magnetic order in this newly discovered topological magnet and validate the band crossing with concurrent measurements of topological invariant in a continuously tuned topological phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nonadiabatic quantum molecular dynamics with detailed balance

In this paper, we present an approach for carrying out nonadiabatic molecular dynamics simulations of systems in which nonadiabatic transitions arise from the coupling between the classical atomic motions and a quasicontinuum of electronic quantum states. Such conditions occur in many research areas, including chemistry at metal surfaces, radiation damage of materials, and warm-dense-matter physics. The classical atomic motions are governed by stochastic Langevin-like equations, while the quantum electron dynamics is described by a master equation for the populations of the electronic states. These working equations are obtained from a first-principles derivation. Remarkably, unlike the widely used Ehrenfest and surface-hopping methods, the approach naturally satisfies the principle of detailed balance at equilibrium and therefore can describe the evolution to thermal equilibrium from an arbitrary initial state. Lastly, a practical algorithm is cast in the form of the widely used fewest-switches surface-hopping algorithm but with switching probabilities that are not specified ad hoc like in the standard algorithm but are instead derived.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Evidence for a single-layer van der Waals multiferroic

Here we searched for signatures of type-II multiferroic order in ultrathin van der Waals materials, to determine if such a state, comprising coexisting electrical polarization and spin order with strong magnetoelectric effects, could persist down to a single-atomic layer. We reported the first observation of such a state in triangular lattice material NiI 2 . This system has a layered structure and built-in magnetic frustration that promotes a complex magnetic ground state with proper-screw spin helices. The spin helix pattern breaks inversion symmetry and induces electrical polarization via magnetoelectric coupling. We use circular dichroic Raman measurements to directly probe the magneto-chiral ground state and its electromagnon modes originating from dynamic magnetoelectric coupling. Using birefringence and second-harmonic generation measurements, we detect a highly anisotropic electronic state simultaneously breaking three-fold rotational and inversion symmetry. The evolution of the optical signatures as a function of temperature and layer number surprisingly revealed a multiferroic state that persists down to the ultrathin limit of monolayer NiI 2 . These observations establish NiI 2 and transition metal dihalides as a new platform for studying emergent multiferroic phenomena, chiral magnetic textures and ferroelectricity in the 2D limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Bottomonium suppression in pNRQCD and open quantum system approach

By employing the potential non-relativistic quantum chromodynamics (pNRQCD) effective field theory within an open quantum system framework, we derive a Lindblad equation governing the evolution of the heavy-quarkonium reduced density matrix, accurate to next-to-leading order (NLO) in the ratio of the state's binding energy to the medium's temperature [1]. The derived NLO Lindblad equation provides a more reliable description of heavy-quarkonium evolution in the quark-gluon plasma at low temperatures compared to the leading-order truncation. For phenomenological applications, we numerically solve this equation using the quantum trajectories algorithm. By averaging over Monte Carlo-sampled quantum jumps, we obtain solutions without truncation in the angular momentum quantum number of the considered states. Our analysis highlights the importance of quantum jumps in the nonequilibrium evolution of bottomonium states within the quark-gluon plasma [2]. Additionally, we demonstrate that the quantum regeneration of singlet states from octet configurations is essential to explain experimental observations of bottomonium suppression. The heavy-quarkonium transport coefficients used in our study align with recent lattice QCD determinations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Continuous Directed Evolution of a Short-Lived Plant Histidinol Dehydrogenase

Enzyme protein turnover accounts for about half the maintenance energy budget in plants. Slowing turnover i.e., extending the effective working life (Catalytic Cycles till Replacement, CCR) of short-lived enzymes is thus a rational strategy to conserve energy and carbon and raise crop productivity. Arabidopsis histidinol dehydrogenase (HDH) is a short-lived enzyme that can sustain lifeshortening damage from its aminoaldehyde reaction intermediate. We used the yeast OrthoRep continuous directed evolution system in a his4 Δ strain to raise cumulative HDH function and, by proxy, lifespan as functional enzymes, by selecting for growth rate while tapering histidinol concentration and escalating that of the inhibitor histamine. Improved HDH variants carried diverse nonsynonymous mutations and ranged 20-fold in level. Improved HDH performance was associated with higher HDH abundance in some cases and with greater catalytic efficiency or histamine resistance in others. These findings indicate that OrthoRep-based directed evolution can extend enzyme working life in vivo in addition to, as expected, altering kinetic properties.

directed evolution↗
DOE OSTI2021

Antiferro- and metamagnetism in the S = 7 / 2 hollandite analog Eu Ga 2 Sb 2

Recent work analyzing the impact of nonsymmorphic symmetries on electronic states has given rise to the discovery of multiple types of topological matter. Here we report the single-crystal synthesis and magnetic properties of Eu Ga 2 Sb 2 , a Eu-based antiferromagnet structurally consisting of pseudo-1D chains of Eu ions related by a nonsymmorphic glide plane. Here we find the onset of antiferromagnetic order at T N = 8K. Above T N the magnetic susceptibility is isotropic. Curie-Weiss analysis suggests competing ferromagnetic and antiferromagnetic interactions, with p eff = 8.1 μ B as expected for 4f 7 J = S = 7/2 Eu 2+ ions. Below T N and at low applied magnetic fields, an anisotropy develops linearly, reaching χ ⊥ /χ ∥ = 6 at T = 2K. There is concomitant metamagnetic behavior along χ ∥ , with a magnetic field of μ 0 H ≈ 0.5 T sufficient to suppress the anisotropy. Independent of crystal orientation, there is a continuous evolution to a field-polarized paramagnetic state with M = 7μ B /Eu 2+ at μ 0 H = 2 T as T → 0 K. Specific-heat measurements show a recovered magnetic entropy of ΔS mag ≈ 16.4 Jmol –1 K –1 from T ~ 0 K to T = T N , close to the expected value of R ln(8) for an S = 7/2 ion, indicating negligible low-dimensional spin fluctuations above T N . We find no evidence of unusual behaviors arising either from the dimensionality or the presence of the nonsymmorphic symmetries.

1-dimensional spin chains↗
DOE OSTI2023

Ploidy evolution in a wild yeast is linked to an interaction between cell type and metabolism

Ploidy is an evolutionarily labile trait, and its variation across the tree of life has profound impacts on evolutionary trajectories and life histories. The immediate consequences and molecular causes of ploidy variation on organismal fitness are frequently less clear, although extreme mating type skews in some fungi hint at links between cell type and adaptive traits. Here, we report an unusual recurrent ploidy reduction in replicate populations of the budding yeast Saccharomyces eubayanus experimentally evolved for improvement of a key metabolic trait, the ability to use maltose as a carbon source. We find that haploids have a substantial, but conditional, fitness advantage in the absence of other genetic variation. Using engineered genotypes that decouple the effects of ploidy and cell type, we show that increased fitness is primarily due to the distinct transcriptional program deployed by haploid-like cell types, with a significant but smaller contribution from absolute ploidy. The link between cell-type specification and the carbon metabolism adaptation can be traced to the noncanonical regulation of a maltose transporter by a haploid-specific gene. This study provides novel mechanistic insight into the molecular basis of an environment–cell type fitness interaction and illustrates how selection on traits unexpectedly linked to ploidy states or cell types can drive karyotypic evolution in fungi.

59 BASIC BIOLOGICAL SCIENCES↗