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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Conformational dynamicity in a copper( ii ) coordination complex

The geometries of copper coordination complexes are intricately related to their electron transfer capabilities, but the role of dynamics in these processes are not fully understood. We have previously reported CuCl(dpa OMe ), a complex exhibiting conformational fluxionality in its Cu I state and rigidity upon oxidation to Cu II . Here, we report the synthesis and characterization of [CuCl(dpa SMe )] +/0 , a complex exhibiting relative rigidity in its CuI state and structural dynamics upon oxidation to Cu II . The dynamics of [CuCl(dpa SMe )] + were characterized via X-ray diffraction, cyclic voltammetry, and EPR spectroscopy, where temperature-dependent interconversion between trigonal bipyramidal and square pyramidal geometries is observed. Coupling these solid and solution-state characterization data enabled assignment of the coordination geometries involved. As a result, factors impacting these dynamics and their potential implications for electron transfer are discussed.

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

Hyperconjugation-controlled molecular conformation weakens lithium-ion solvation and stabilizes lithium metal anodes

Tuning the solvation structure of lithium ions via electrolyte engineering has proven effective for lithium metal (Li) anodes. Further advancement that bypasses the trial-and-error practice relies on the establishment of molecular design principles. Expanding the scope of our previous work on solvent fluorination, we report here an alternative design principle for non-fluorinated solvents, which potentially have reduced cost, environmental impact, and toxicity. By studying non-fluorinated ethers systematically, we found that the short-chain acetals favor the [gauche, gauche] molecular conformation due to hyperconjugation, which leads to weakened monodentate coordination with Li + . The dimethoxymethane electrolyte showed fast activation to >99% coulombic efficiency (CE) and high ionic conductivity of 8.03 mS cm -1 . The electrolyte performance was demonstrated in anode-free Cu$∥$LFP pouch cells at current densities up to 4 mA cm -2 (70 to 100 cycles) and thin-Li$∥$high-loading-LFP coin cells (200–300 cycles). Overall, we demonstrated and rationalized the improvement in Li metal cyclability by the acetal structure compared to ethylene glycol ethers. We expect further improvement in performance by tuning the acetal structure.

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

Structure of a paramyxovirus polymerase complex reveals a unique methyltransferase-CTD conformation

Paramyxoviruses are enveloped, nonsegmented, negative-strand RNA viruses that cause a wide spectrum of human and animal diseases. The viral genome, packaged by the nucleoprotein (N), serves as a template for the polymerase complex, composed of the large protein (L) and the homo-tetrameric phosphoprotein (P). The ~250-kDa L possesses all enzymatic activities necessary for its function but requires P in vivo. Structural information is available for individual P domains from different paramyxoviruses, but how P interacts with L and how that affects the activity of L is largely unknown due to the lack of high-resolution structures of this complex in this viral family. In this study we determined the structure of the L–P complex from parainfluenza virus 5 (PIV5) at 4.3-Å resolution using cryoelectron microscopy, as well as the oligomerization domain (OD) of P at 1.4-Å resolution using X-ray crystallography. P-OD associates with the RNA-dependent RNA polymerase domain of L and protrudes away from it, while the X domain of one chain of P is bound near the L nucleotide entry site. The methyltransferase (MTase) domain and the C-terminal domain (CTD) of L adopt a unique conformation, positioning the MTase active site immediately above the poly-ribonucleotidyltransferase domain and near the likely exit site for the product RNA 5' end. Our study reveals a potential mechanism that mononegavirus polymerases may employ to switch between transcription and genome replication. This knowledge will assist in the design and development of antivirals against paramyxoviruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Primordial black holes and magnetic fields in conformal neutrino mass models

Sufficiently strong and long-lasting first-order phase transitions can produce primordial black holes (PBHs) that contribute substantially to the dark matter abundance of the Universe, and can produce large-scale primordial magnetic fields. Here, we study these mechanisms in a generic class of conformal U(1)' models that also explain active neutrino oscillation data via the type-I seesaw mechanism. We find that phase transitions that occur at seesaw scales between 10 4 GeV and 10 11 GeV produce gravitational wave signals (from the dynamics of the phase transition and from the decay of cosmic string loops) at LISA/ET that can be correlated with microlensing signals of PBHs at the Roman Space Telescope, while scales near 10 11 GeV can be correlated with Hawking evaporation signals at future gamma-ray telescopes. LISA can probe the entire range of PBH masses between 1 × 10 -16 M ⊙ and 8 × 10 -11 M ⊙ if PBHs fully account for the dark matter abundance. For Z' masses between 40 TeV and 10 4 TeV, and 10 TeV right-handed neutrinos, helical magnetic fields can be produced with magnitudes ≳ 0.5 pG and coherence lengths ≳ 0.008 Mpc, above current blazar lower bounds.

cosmological phase transitions↗
DOE OSTI2022

Strategies for conformal REBCO windings

A high-field winding can be fabricated from a cable of non-insulated REBCO tapes stacked face-to-face without twisting. If the cable is oriented within each turn of a winding so that the tape face is closely parallel to the magnetic field at its location, the supercurrent capacity of that cable is enhanced ~3x greater than in a transverse or twisting orientation. This concept for a conformal winding was presented in a previous paper pertinent to the body winding of a REBCO based high-field dipole. Strategies are presented and simulated for how the same orientation can be sustained in the flared ends of a high-field hybrid dipole.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Automorphic spectra and the conformal bootstrap

We describe a new method for constraining Laplacian spectra of hyperbolic surfaces and 2-orbifolds. The main ingredient is consistency of the spectral decomposition of integrals of products of four automorphic forms. Using a combination of representation theory of PSL 2 (R) and semidefinite programming, the method yields rigorous upper bounds on the Laplacian spectral gap. In several examples, the bound is nearly sharp. For instance, our bound on all genus-2 surfaces is λ 1 ≤ 3.8388976481, while the Bolza surface has λ 1 ≈ 3.838887258. The bounds also allow us to determine the set of spectral gaps attained by all hyperbolic 2-orbifolds. Our methods can be generalized to higher-dimensional hyperbolic manifolds and to yield stronger bounds in the two-dimensional case. The ideas were closely inspired by modern conformal bootstrap.

Kravchuk, Petr↗
DOE OSTI2023

Uncertainty quantification of the virial black hole mass with conformal prediction

Precise measurements of the black hole mass are essential to gain insight on the black hole and host galaxy co-evolution. A direct measure of the black hole mass is often restricted to nearest galaxies and instead, an indirect method using the single-epoch virial black hole mass estimation is used for objects at high redshifts. However, this method is subjected to biases and uncertainties as it is reliant on the scaling relation from a small sample of local active galactic nuclei. In this study, we propose the application of conformalized quantile regression (CQR) to quantify the uncertainties of the black hole predictions in a machine learning setting. We compare CQR with various prediction interval techniques and demonstrated that CQR can provide a more useful prediction interval indicator. In contrast to baseline approaches for prediction interval estimation, we show that the CQR method provides prediction intervals that adjust to the black hole mass and its related properties. That is it yields a tighter constraint on the prediction interval (hence more certain) for a larger black hole mass, and accordingly, bright and broad spectral line width source. Using a combination of neural network model and CQR framework, the recovered virial black hole mass predictions and uncertainties are comparable to those measured from the Sloan Digital Sky Survey. The code is publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Cryo neutron crystallography demonstrates influence of RNA 2'-OH orientation on conformation, sugar pucker and water structure

The ribose 2'-hydroxyl is the key chemical difference between RNA and DNA and primary source of their divergent structural and functional characteristics. Macromolecular X-ray diffraction experiments typically do not reveal the positions of hydrogen atoms. Thus, standard crystallography cannot determine 2'-OH orientation (H2'-C2'-O2'-HO2' torsion angle) and its potential roles in sculpting the RNA backbone and the expansive fold space. Here, we report the first neutron crystal structure of an RNA, the Escherichia coli rRNA Sarcin-Ricin Loop (SRL). 2'-OD orientations were established for all 27 residues and revealed O-D bonds pointing toward backbone (O3', 13 observations), nucleobase (11) or sugar (3). Most riboses in the SRL stem region show a 2'-OD backbone-orientation. GAGA-tetraloop riboses display a 2'-OD base-orientation. An atypical C2'-endo sugar pucker is strictly correlated with a 2'-OD sugar-orientation. Neutrons reveal the strong preference of the 2'-OH to donate in H-bonds and that 2'-OH orientation affects both backbone geometry and ribose pucker. We discuss 2'-OH and water molecule orientations in the SRL neutron structure and compare with results from a solution phase 10 μs MD simulation. We demonstrate that joint cryo-neutron/X-ray crystallography offers an all-in-one approach to determine the complete structural properties of RNA, i.e. geometry, conformation, protonation state and hydration structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Deciphering the altered conformational states of bifunctional thaumarchaeal crotonyl-CoA hydratase and 3-hydroxypropionyl-CoA dehydratase from Nitrosopumilus maritimus

Abstract The thaumarchaeal 3-hydroxypropionate/4-hydroxybutyrate (3HP/4HB) cycle represents one of the most efficient mechanisms for CO2 fixation discovered to date. Within this cycle, the enzyme encoded by Nmar_1308 from Nitrosopumilus maritimus SCM1 plays a crucial role due to its dual functionality as both a crotonyl-CoA hydratase (CCAH) and a 3-hydroxypropionyl-CoA dehydratase (3HPD). Although the importance of a bifunctional enzyme for lowering the cost of biosynthesis, the details of structural dynamics are still missing. Here, in addition to our cryogenic temperature structures, we determined the first ambient temperature structures of the Nmar_1308 protein by Serial Femtosecond X-ray Crystallography (SFX). The determined structures capture previously unobserved conformational dynamics of the Nmar_1308 protein, providing invaluable information for future synthetic biology applications.

Destan, Ebru (ORCID:0000000231290827)↗
DOE OSTI2020

Construction of a series of new $\textit{ν}$ = 2/5 fractional quantum Hall wave functions by conformal field theory

In this paper, a series of $\textit{ν}$ = 2/5 fractional quantum Hall wave functions are constructed from conformal field theory(CFT). They share the same topological properties with states constructed by Jain's composite fermion approach. Upon exact lowest Landau level (LLL) projection, some of Jain's composite fermion states would not survive if constraints on Landau level indices given in the appendices of this paper were not satisfied. By contrast, states constructed from CFT are always in LLL. These states are characterized by different topological shifts and multibody relative angular momenta. Further, as a by-product, in the appendices we prove the necessary conditions for general $\textit{ν = p}$/(2$\textit{p}$ + 1) composite fermion states to have nonvanishing LLL projection.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Conformal maps of viscous electron flow in the Gurzhi crossover

Herein we investigate the impact of geometric constriction on the viscous flow of electron liquid through quantum point contacts. We provide analysis on the electric potential distribution given the setup of a slit configuration and use the method of conformal mapping to obtain analytical results. The potential profile can be tested and contrasted experimentally with the scanning tunneling potentiometry technique. We discuss intricate physics that underlies the Gurzhi effect, i.e., the enhancement of conductivity in the viscous flow, and compare results for different boundary conditions. In addition, we calculate the temperature dependence of the momentum relaxation time as a result of impurity assisted quasiballistic interference effects and discuss various correlational corrections that lead to the violation of Matthiessen's rule in the hydrodynamic regime. We caution that spatially inhomogeneous profiles of current in the Gurzhi crossover between Ohmic and Stokes flows might also appear in the nonhydrodynamic limit where nonlocality plays an important role. This conclusion is corroborated by calculation of dispersive conductivity in the weakly impure limit.

2-dimensional systems↗
DOE OSTI2023

Reaching percolation and conformal limits in neutron stars

Generating an ensemble of equations of state that fulfill multimessenger constraints, we statistically determine the properties of dense matter found inside neutron stars (NSs). We calculate the speed of sound and trace anomaly and demonstrate that they are driven towards their conformal values at the center of maximally massive NSs. The local peak of the speed of sound is shown to be located at values of the energy and particle densities, which are consistent with deconfinement and percolation conditions in QCD matter. Here, we also analyze fluctuations of the net-baryon number density in the context of possible remnants of critical behavior. We find that the global maxima of the variance of these fluctuations emerge at densities beyond those found in the interiors of NSs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Relating β' * and γ' Q * in the $\mathcal{N}$=1 SQCD conformal window

In this paper we show that β' * , the β-function slopes in the electric and magnetic theories, are equal at the corresponding infrared fixed points. This follows from the scaling of the correlators of the trace of the energy momentum tensors. The slopes β' * determine the scaling dimensions. Our paper can be considered as a commentary to D. Anselmi, M. T. Grisaru, and A. Johansen [Nucl. Phys. B491, 221 (1997)]; it proposes an improved derivation not based on a rather contrived construction by D. Kutasov [Phys. Lett. B 351, 230 (1995)], D. Kutasov and A. Schwimmer [Phys. Lett. B 354, 315 (1995)], and D. Kutasov, A. Schwimmer, and N. Seiberg, [Nucl. Phys. B459, 455 (1996)]. As a byproduct we note that γ' Q * —the slopes of the matter superfield anomalous dimension—vanish at both edges of the conformal window where one of the dual theories is strongly coupled. Finally, we determine the two-coupling magnetic fixed point at weak coupling correcting the result of I. I. Kogan, M. A. Shifman, and A. I. Vainshtein [Phys. Rev. D 53, 4526 (1996); Phys. Rev. D59, 109903(E) (1999)].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Uncovering Non-Fermi-Liquid Behavior in Hund Metals: Conformal Field Theory Analysis of an SU(2)×SU(3) Spin-Orbital Kondo Model

Hund metals have attracted attention in recent years due to their unconventional superconductivity, which supposedly originates from non-Fermi-liquid (NFL) properties of the normal state. When studying Hund metals using dynamical mean-field theory, one arrives at a self-consistent “Hund impurity problem” involving a multiorbital quantum impurity with nonzero Hund coupling interacting with a metallic bath. If its spin and orbital degrees of freedom are screened at different energy scales, T sp < T orb , the intermediate energy window is governed by a novel NFL fixed point, whose nature had not yet been clarified. We resolve this problem by providing an analytical solution of a paradigmatic example of a Hund impurity problem, involving two spin and three orbital degrees of freedom. To this end, we combine a state-of-the-art implementation of the numerical renormalization group, capable of exploiting non-Abelian symmetries, with a generalization of Affleck and Ludwig’s conformal field theory (CFT) approach for multichannel Kondo models. We characterize the NFL fixed point of Hund metals in detail for a Kondo model with an impurity forming an SU ( 2 ) × SU ( 3 ) spin-orbital multiplet, tuned such that the NFL energy window is very wide. The impurity’s spin and orbital susceptibilities then exhibit striking power-law behavior, which we explain using CFT arguments. We find excellent agreement between CFT predictions and numerical renormalization group results. Our main physical conclusion is that the regime of spin-orbital separation, where orbital degrees of freedom have been screened but spin degrees of freedom have not, features anomalously strong local spin fluctuations: the impurity susceptibility increases as χ sp imp ~ ω – γ , with γ > 1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗