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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed “Breaks”?

A comprehensive ab initio study of periodic actinide–ligand bonding trends for trivalent actinides is performed. Relativistic density functional theory (DFT) and complete active-space (CAS) self-consistent field wavefunction calculations are used to dissect the chemical bonding in the [AnCl 6 ] 3– , [An(CN) 6 ] 3– , [An(NCS) 6 ] 3– , [An(S 2 PMe 2 ) 3 ], [An(DPA) 3 ] 3– , and [An(HOPO)] – series of actinide (An = U–Es) complexes. Except for some differences for the early actinide complexes with DPA, bond orders and excess 5f-shell populations from donation bonding show qualitatively similar trends in 5f n active-space CAS vs DFT calculations. The influence of spin–orbit coupling on donation bonding is small for the tested systems. Along the actinide series, chemically soft vs chemically harder ligands exhibit clear differences in bonding trends. There are pronounced changes in the 5f populations when moving from Pu to Am or Cm, which correlate with previously noted “breaks” in chemical trends. As a result, bonding involving 5f becomes very weak beyond Cm/Bk. We propose that Cm(III) is a borderline case among the trivalent actinides that can be meaningfully considered to be involved in ground-state 5f covalent bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Lightwave-driven gapless superconductivity and forbidden quantum beats by terahertz symmetry breaking

Light-induced supercurrents chart a path forward for the electromagnetic design of emergent materials phases and collective modes for quantum engineering applications. However, controlled spatial–temporal modulation of the complex order parameter characterizing such non-equilibrium macroscopic quantum states remains elusive. Such ultrafast phase-amplitude modulation can manifest via high harmonic modes beyond those allowed by equilibrium symmetries. Here, we drive moving condensate states via subcycle dynamical symmetry breaking achieved with nonlinear oscillating terahertz photocurrents. These non-equilibrium macroscopic quantum states with broken inversion symmetry are controlled via Cooper pair acceleration by asymmetric and multi-cycle terahertz photoexcitations. Furthermore, the observed supercurrent-carrying states evolve during a lightwave cycle and exhibit three distinguishing features: Anderson pseudo-spin precessions forbidden by equilibrium symmetry, strong high harmonic coherent oscillations assisted by pairing and long-lived gapless superfluidity with minimal condensate quench. Lightwave tuning of persistent photocurrents can be extended for quantum control of unconventional superconductors and topological matter, with implications on quantum gate and sensing functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Clock model interpolation and symmetry breaking in O(2) models

The $q$-state clock model is a classical spin model that corresponds to the Ising model when $q=2$ and to the $XY$ model when $q\to\infty$. The integer-$q$ clock model has been studied extensively and has been shown to have a single phase transition when $q=2$,$3$,$4$ and two phase transitions when $q>4$.We define an extended $q$-state clock model that reduces to the ordinary $q$-state clock model when $q$ is an integer and otherwise is a continuous interpolation of the clock model to noninteger $q$. We investigate this class of clock models in 2D using Monte Carlo (MC) and tensor renormalization group (TRG) methods, and we find that the model with noninteger $q$ has a crossover and a second-order phase transition. We also define an extended-$O(2)$ model (with a parameter $\gamma$) that reduces to the $XY$ model when $\gamma=0$ and to the extended $q$-state clock model when $\gamma\to\infty$, and we begin to outline the phase diagram of this model. These models with noninteger $q$ serve as a testbed to study symmetry breaking in situations corresponding to quantum simulators where experimental parameters can be tuned continuously.

Hostetler, Leon↗
DOE OSTI2017

Loop suppressed electroweak symmetry breaking and naturally heavy superpartners

In this article, a model is presented in which O ( 10 TeV ) stop masses, typically required by the Higgs boson mass in supersymmetric models, do not originate from soft supersymmetry breaking terms that would drive the Higgs mass squared parameter to large negative values but rather from the mixing with vectorlike partners. Their contribution to the Higgs mass squared parameter is reduced to threshold corrections and, thus, it is one loop suppressed compared to usual scenarios. New fermion and scalar partners of the top quark with O ( 10 TeV ) masses are predicted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Damage to cellular DNA from particulate radiations, the efficacy of its processing and the radiosensitivity of mammalian cells. Emphasis on DNA double strand breaks and chromatin breaks

For several years, it has been evident that cellular radiation biology is in a necessary period of consolidation and transition (Lett 1987, 1990; Lett et al. 1986, 1987). Both changes are moving apace, and have been stimulated by studies with heavy charged particles. From the standpoint of radiation chemistry, there is now a consensus of opinion that the DNA hydration shell must be distinguished from bulk water in the cell nucleus and treated as an integral part of DNA (chromatin) (Lett 1987). Concomitantly, sentiment is strengthening for the abandonment of the classical notions of "direct" and "indirect" action (Fielden and O'Neill 1991; O'Neill 1991; O'Neill et al. 1991; Schulte-Frohlinde and Bothe 1991 and references therein). A layer of water molecules outside, or in the outer edge of, the DNA (chromatin) hydration shell influences cellular radiosensitivity in ways not fully understood. Charge and energy transfer processes facilitated by, or involving, DNA hydration must be considered in rigorous theories of radiation action on cells. The induction and processing of double stand breaks (DSBs) in DNA (chromatin) seem to be the predominant determinants of the radiotoxicity of normally radioresistant mammalian cells, the survival curves of which reflect the patterns of damage induced and the damage present after processing ceases, and can be modelled in formal terms by the use of reaction (enzyme) kinetics. Incongruities such as sublethal damage are neither scientifically sound nor relevant to cellular radiation biology (Calkins 1991; Lett 1990; Lett et al. 1987a). Increases in linear energy transfer (LET infinity) up to 100-200 keV micron-1 cause increases in the extents of neighboring chemical and physical damage in DNA denoted by the general term DSB. Those changes are accompanied by decreasing abilities of cells normally radioresistant to sparsely ionizing radiations to process DSBs in DNA and chromatin and to recover from radiation exposure, so they make significant contributions to the relative biological effectiveness (RBE) of a given radiation.(ABSTRACT TRUNCATED AT 400 WORDS).

Non-NASA Center↗
DOE OSTI2016

Chiral-symmetry breaking and confinement in Minkowski space

We present a model for the quark-antiquark interaction formulated in Minkowski space using the Covariant Spectator Theory. The quark propagators are dressed with the same kernel that describes the interaction between different quarks. By applying the axial-vector Ward-Takahashi identity we show that our model satisfies the Adler-zero constraint imposed by chiral symmetry. For this model, our Minkowski-space results of the dressed quark mass function are compared to lattice QCD data obtained in Euclidean space. The mass function is then used in the calculation of the electromagnetic pion form factor in relativistic impulse approximation, and the results are presented and compared with the experimental data from JLab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Breaking Simple Scaling Relations through Metal–Oxide Interactions: Understanding Room-Temperature Activation of Methane on M/CeO 2 (M = Pt, Ni, or Co) Interfaces

The clean activation of methane at low temperatures remains an eminent challenge and a field of competitive research. In particular, on late transition metal surfaces such as Pt(111) or Ni(111), higher temperatures are necessary to activate the hydrocarbon molecule, but a massive deposition of carbon makes the metal surface useless for catalytic activity. However, on very low-loaded M/CeO 2 (M = Pt, Ni, or Co) surfaces, the dissociation of methane occurs at room temperature, which is unexpected considering simple linear scaling relationships. This intriguing phenomenon has been studied using a combination of experimental techniques (ambient-pressure X-ray photoelectron spectroscopy, time-resolved X-ray diffraction, and X-ray absorption spectroscopy) and density functional theory-based calculations. The experimental and theoretical studies show that the size and morphology of the supported nanoparticles together with strong metal–support interactions are behind the deviations from the scaling relations. These findings point toward a possible strategy for circumventing scaling relations, producing active and stable catalysts that can be employed for methane activation and conversion.

03 NATURAL GAS↗
DOE OSTI2017

Identifying and Breaking Scaling Relations in Molecular Catalysis of Electrochemical Reactions

Improving molecular catalysis for important electrochemical proton-coupled electron transfer (PCET) reactions, such as the interconversions of H+/H2, O2/H2O, CO2/CO, and N2/NH3, is an ongoing challenge. Synthetic modifications to the molecular catalysts are valuable but often show trade-offs between turnover frequency (TOF) and the effective overpotential required to initiate catalysis (?eff). Herein, we derive a new approach for improving efficiencieshigher TOF at lower ?eff by changing the concentrations and properties of the reactants and products, rather than by modifying the catalyst. The dependence of TOF on ?eff is shown to be quite different upon changing, for instance, the pKa of the acid HA versus the concentration or partial pressure of a reactant or product. Using the electrochemical reduction of dioxygen catalyzed by iron porphyrins in DMF as an example, decreasing [HA] 10-fold lowers ?eff by 59 mV and decreases the TOF by a factor of 10. Alternatively, a 10- fold decrease in Ka(HA) also lowers ?eff by 59 mV but only decreases the TOF by a factor of 2. This approach has been used to improve a catalytic TOF by 104 vs the previously reported scaling relationship developed via synthetic modifications to the catalyst. The analysis has the potential to predict improved efficiency and product selectivity of any molecular PCET catalyst, based on its mechanism and rate law.

Pegis, Michael L.↗
DOE OSTI2017

Partial breaking of the Coulombic ordering of ionic liquids confined in carbon nanopores

Ionic liquids are composed of equal quantities of positive and negative ions. In the bulk, electrical neutrality occurs in these liquids due to Coulombic ordering, in which ion shells of alternating charge form around a central ion. Their structure under confinement is far less well understood. This hinders the widespread application of ionic liquids in technological applications. Here we use scattering experiments to resolve the structure of a widely used ionic liquid (EMI–TFSI) when it is confined inside nanoporous carbons. We show that Coulombic ordering reduces when the pores can accommodate only a single layer of ions. Instead, equally charged ion pairs are formed due to the induction of an electric potential of opposite sign in the carbon pore walls. This non-Coulombic ordering is further enhanced in the presence of an applied external electric potential. Furthermore, this finding opens the door for the design of better materials for electrochemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Properties of localization in silicon-based lattice periodicity breaking photonic crystal waveguides

The light localization effects in silicon photonic crystal cavities at different disorder degrees have been studied using the finite difference time domain (FDTD) method in this paper. Numerical results showed that localization occurs and enhancement can be gained in the region of the cavity under certain conditions. The stabilities of the localization effects due to the structural perturbations have been investigated too. Detailed studies showed that when the degree of structural disorder is small(about 10%), the localization effects are stable, the maximum enhancement factor can reach 16.5 for incident wavelength of 785 nm and 23 for 850 nm in the cavity, with the degree of disorder about 8%. The equivalent diameter of the localized spot is almost constant at different disorder degrees, approximating to λ/7, which turned out to be independent on the structural perturbation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Breaking generalized covariance, classical renormalization, and boundary conditions from superpotentials

Superpotentials offer a direct means of calculating conserved charges associated with the asymptotic symmetries of space-time. Yet superpotentials have been plagued with inconsistencies, resulting in nonphysical or incongruent values for the mass, angular momentum, and energy loss due to radiation. The approach of Regge and Teitelboim, aimed at a clear Hamiltonian formulation with a boundary, and its extension to the Lagrangian formulation by Julia and Silva have resolved these issues, and have resulted in a consistent, well-defined and unique variational equation for the superpotential, thereby placing it on a firm footing. A hallmark solution of this equation is the KBL superpotential obtained from the first-order Lovelock Lagrangian. Nevertheless, here we show that these formulations are still insufficient for Lovelock Lagrangians of higher orders. We present a paradox, whereby the choice of fields affects the superpotential for equivalent on-shell dynamics. We offer two solutions to this paradox: either the original Lagrangian must be effectively renormalized, or that boundary conditions must be imposed, so that space-time be asymptotically maximally symmetric. Non-metricity is central to this paradox, and we show how quadratic non-metricity in the bulk of space-time contributes to the conserved charges on the boundary, where it vanishes identically. This is a realization of the gravitational Higgs mechanism, proposed by Percacci, where the non-metricity is the analogue of the Goldstone boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗