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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Spectroscopic and computational investigations of organometallic complexation of group 12 transition metals by methanobactins from Methylocystis sp. SB2

Methanotrophic bacteria catalyze the aerobic oxidation of methane to methanol using Cu-containing enzymes, thereby exerting a modulating influence on the global methane cycle. To facilitate the acquisition of Cu ions, some methanotrophic bacteria secrete small modified peptides known as “methanobactins,” which strongly bind Cu and function as an extracellular Cu recruitment relay, analogous to siderophores and Fe. In addition to Cu, methanobactins form complexes with other late transition metals, including the Group 12 transition metals Zn, Cd, and Hg, although the interplay among solution-phase configurations, metal interactions, and the spectroscopic signatures of methanobactin-metal complexes remains ambiguous. In this study, the complexation of Zn, Cd, and Hg by methanobactin from Methylocystis sp. strain SB2 was studied using a combination of absorbance, fluorescence, extended x-ray absorption fine structure (EXAFS) spectroscopy, and time-dependent density functional theory (TD-DFT) calculations. We report changes in sample absorbance and fluorescence spectral dynamics, which occur on a wide range of experimental timescales and characterize a clear stoichiometric complexation dependence. Mercury L3-edge EXAFS and TD-DFT calculations suggest a linear model for Hg--S coordination, and TD-DFT suggests a tetrahedral model for Zn 2+ and Cd 2+ . We observed an enhancement in the fluorescence of methanobactin upon interaction with transition metals and propose a mechanism of complexation-hindered isomerization drawing inspiration from the wild-type Green Fluorescent Protein active site. Collectively, our results represent the first combined computational and experimental spectroscopy study of methanobactins and shed new light on molecular interactions and dynamics that characterize complexes of methanobactins with Group 12 transition metals.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1990

Crustal Dynamics Project data analysis, 1990

The Goddard Very Long Baseline Interferometry (VLBI) group reports the results of analyzing 1073 Mark 3 data sets acquired from fixed and mobile observing sites through the end of 1989 and available to the Crustal Dynamics Project. Two large solutions, GLB656 and GLB657, were used to establish a VLBI reference frame with an origin coincident with the ITRF89. Another large solution, GLB658, was used to obtain Earth rotation parameters, nutation offsets, and global source positions. Site velocities were obtained from another large solution, GLB659. A fifth large solution, GLB660, was used to obtain baseline evolution. Site positions are tabulated on a yearly basis from 1979 through 1992. Site velocities are presented in both Cartesian and topocentric coordinates. The results include 76 sources, 80 sites, and 422 baselines.

Caprette, D. S.↗

NASA NTRS1998

I/O Parallelization for the Goddard Earth Observing System Data Assimilation System (GEOS DAS)

The National Aeronautics and Space Administration (NASA) Data Assimilation Office (DAO) at the Goddard Space Flight Center (GSFC) has developed the GEOS DAS, a data assimilation system that provides production support for NASA missions and will support NASA's Earth Observing System (EOS) in the coming years. The GEOS DAS will be used to provide background fields of meteorological quantities to EOS satellite instrument teams for use in their data algorithms as well as providing assimilated data sets for climate studies on decadal time scales. The DAO has been involved in prototyping parallel implementations of the GEOS DAS for a number of years and is now embarking on an effort to convert the production version from shared-memory parallelism to distributed-memory parallelism using the portable Message-Passing Interface (MPI). The GEOS DAS consists of two main components, an atmospheric General Circulation Model (GCM) and a Physical-space Statistical Analysis System (PSAS). The GCM operates on data that are stored on a regular grid while PSAS works with observational data that are scattered irregularly throughout the atmosphere. As a result, the two components have different data decompositions. The GCM is decomposed horizontally as a checkerboard with all vertical levels of each box existing on the same processing element(PE). The dynamical core of the GCM can also operate on a rotated grid, which requires communication-intensive grid transformations during GCM integration. PSAS groups observations on PEs in a more irregular and dynamic fashion.

Lucchesi, Rob↗

DOE OSTI2026

The Future Polarized Target Program at Jefferson Lab

Polarized targets have played a crucial role in Jefferson Lab's exploration of nuclear structure over the past four decades. The three original experimental halls have seen 19 separate installations of polarized solid or gas targets for use in the particle physics scattering experiments, and this trend will continue in the next decade. Five polarized target systems are in preparation for use at JLab in the coming years. Hall B will see the use of two solid polarized targets, one longitudinally polarized to the beam, the other transversely, as well as a novel 3He gas polarized target. In Hall C, new experiments will augment the tensor polarization in dynamically polarized solids. Plans are under development to bring a polarized solid target to Jefferson Lab's photon beam hall, Hall D, for the first time. To support these efforts, the JLab polarized target group is building a test laboratory to develop dynamic nuclear polarization techniques, as well as an apparatus to irradiate target material using electrons from JLab's injector test facility. In this talk, we will explore the development progress and plans for each of these efforts.

Maxwell, James [Thomas Jefferson National Accelera↗

DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗

DOE OSTI2016

Achieving Reversible H2/H+ Interconversion at Room Temperature with Enzyme-Inspired Molecular Complexes: A Mechanistic Study

Inspired by the contribution of the protein scaffold to the efficiency with which enzymes function, we report the first molecular complex that is reversible for electrocatalytic H2 production/oxidation at room temperature in methanol. [Ni(PCy2NPhe2)2]2+ (CyPhe; PR2NR’2 = 1,5-diaza-3,7-diphosphacyclooctane, Cy=cyclohexyl, Phe=phenylalanine), shows reversible behavior in acidic methanol with peripheral phenylalanine groups providing key contributions to the catalytic behavior. The importance of the aromatic rings is implicated in achieving reversibility, based on the lack of reversibility of similar complexes, [Ni(PCy2NAmino Acid2)2]2+, containing arginine (CyArg) or glycine (CyGly). A complex with an added OH group on the ring, (CyTyr; Tyr=Tyrosine), also shows similar behavior. NMR studies reveal a significantly slower rate of chair-boat isomerization for the CyPhe relative to other derivatives, suggesting that the aromatic groups provide structural control by interacting with each other, an observation supported by molecular dynamics studies. NMR studies also show extremely fast proton movement, with a proton pathway from the Ni-H through the pendant amine to the –COOH group. Further, studies of acomplex without the –COOH group, [Ni(PCy2NTym2)2]2+ (CyTym; Tym=Tyramine), are not reversible and have slow proton movement from the pendant amine, demonstrating the essential nature of the –COOH group in achieving reversibility. Finally, methanol is demonstrated to play a critical contributing role. The influence of multiple factors on reversibility for this synthetic catalyst is a demonstration of the intricate interplay between the first, second, and outer coordination spheres and resembles the complexity observed in metalloenzymes.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2019

A Dynamical Model for Clustered Star Formation in the Galactic Disk

The clustered nature of star formation should produce a high degree of structure in the combined phase and chemical space in the Galactic disk. To date, observed structure of this kind has been mostly limited to bound clusters and moving groups. In this paper, we present a new dynamical model of the Galactic disk that takes into account the clustered nature of star formation. This model predicts that the combined phase and chemical space is rich in substructure and that this structure is sensitive to both the precise nature of clustered star formation and the large-scale properties of the Galaxy. The model self-consistently evolves 4 billion stars over the last 5 Gyr in a realistic potential that includes an axisymmetric component, a bar, spiral arms, and giant molecular clouds. All stars are born in clusters with an observationally motivated range of initial conditions. As direct N-body calculations for billions of stars are computationally infeasible, we have developed a method of initializing star cluster particles to mimic the effects of direct N-body effects, while the actual orbit integrations are treated as test particles within the analytic potential. We demonstrate that the combination of chemical and phase space information is much more effective at identifying truly conatal populations than either chemical or phase space alone. Furthermore, we show that comoving pairs of stars are very likely to be conatal if their velocity separation is <2 km s -1 and their metallicity separation is <0.05 dex. The results presented here bode well for harnessing the synergies between Gaia and spectroscopic surveys to reveal the assembly history of the Galactic disk.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Relaxation dynamics of water in the vicinity of cellulose nanocrystals

Water molecules near cellulose nanocrystals (CNCs; produced via the sulfuric acid-catalyzed hydrolysis of wood pulp) are believed to relax slower than those in the bulk liquid, which may result in unique properties of CNC aqueous dispersions. Herein this study analyzed the polarization behavior of water molecules in CNC aqueous dispersions and other reference samples using a dielectric relaxation spectroscopy (DRS) technique in the microwave frequency range (0.2–20 GHz). As the CNC concentration increases, two slow relaxation components become prominent. The comparison with DRS data of aqueous dispersions of nanoporous silica, polyvinyl alcohol (PVA), and hairy CNC (HCNC) with amorphous chains protruding from both ends suggested that these slow relaxation modes of water near CNC surfaces cannot be attributed to direct hydrogen bonding interactions with the hydroxyl (OH) groups exposed and immobilized at the solid surface. Instead, they are similar to the water molecules interacting with OH groups attached to flexible polymer chains. Molecular dynamics (MD) simulations of the polarization behavior of water near the (110) facet of cellulose Iβ crystals confirmed that the interactions of water molecules with the cellulose crystal surface do not cause slower relaxations in the frequency range studied via the DRS. These results indicated that the CNC surface cannot be depicted with the crystallographic facets of cellulose Iβ; instead, it resembles a polymer-brush surface on which the short glucan residues or fragments of the strong acid-catalyzed hydrolysis process are swollen and extended into the aqueous phase.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1984

Nonlinear problems in flight dynamics

A comprehensive framework is proposed for the description and analysis of nonlinear problems in flight dynamics. Emphasis is placed on the aerodynamic component as the major source of nonlinearities in the flight dynamic system. Four aerodynamic flows are examined to illustrate the richness and regularity of the flow structures and the nature of the flow structures and the nature of the resulting nonlinear aerodynamic forces and moments. A framework to facilitate the study of the aerodynamic system is proposed having parallel observational and mathematical components. The observational component, structure is described in the language of topology. Changes in flow structure are described via bifurcation theory. Chaos or turbulence is related to the analogous chaotic behavior of nonlinear dynamical systems characterized by the existence of strange attractors having fractal dimensionality. Scales of the flow are considered in the light of ideas from group theory. Several one and two degree of freedom dynamical systems with various mathematical models of the nonlinear aerodynamic forces and moments are examined to illustrate the resulting types of dynamical behavior. The mathematical ideas that proved useful in the description of fluid flows are shown to be similarly useful in the description of flight dynamic behavior.

Chapman, G. T.↗

NASA NTRSDate not supplied

HLPW-4/GMGW-3: Mesh Adaptation for RANS Technology Focus Group Workshop Summary

The AIAA workshop series helps guide the Computational Fluid Dynamics (CFD) community through publicly available test cases and impartial evaluation to establish the state-of-the-art in applied CFD. A summary of the Mesh Adaptation Technical Focus Group submissions for the joint Fourth CFD High Lift Prediction and Third Geometry & Mesh Generation Workshop is provided. The Common Research Model High-Lift variant (CRM-HL) is the target of this investigation. A 2D high-lift airfoil solution verification case was extracted from the 3D CRM-HL. Low variation is shown between 2D solutions with mesh adaptation to control estimated solution interpolation and output errors. As expected, variation for these mesh adaptation techniques is larger for the 3D CRM-HL than the 2D airfoil. More importantly, the 3D mesh adapted results have a lower variation than expert-crafted meshes of equal or larger size. Suspected multiple solutions to Reynolds-averaged Navier-Stokes with the Spalart-Allmaras turbulence model appear to resolve into a common solution with mesh resolution.

HLPW-4↗

DOE OSTI2015

Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase: Rotationally resolved electronic spectra of their S{sub 1} states

The molecular structures of guaiacol (2-methoxyphenol) and mequinol (4-methoxyphenol) have been studied using high resolution electronic spectroscopy in a molecular beam and contrasted with ab initio computations. Mequinol exhibits two low frequency bands that have been assigned to electronic origins of two possible conformers of the molecule, trans and cis. Guaiacol also shows low frequency bands, but in this case, the bands have been assigned to the electronic origin and vibrational modes of a single conformer of the isolated molecule. A detailed study of these bands indicates that guaiacol has a vibrationally averaged planar structure in the ground state, but it is distorted along both in-plane and out-of-plane coordinates in the first electronically excited state. An intramolecular hydrogen bond involving the adjacent –OH and –OCH{sub 3} groups plays a major role in these dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. Further, this paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that the Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Dynamic Spectral Imaging of Decimetric Fiber Bursts in an Eruptive Solar Flare

Fiber bursts are a type of fine structure that is often superposed on type IV radio continuum emission during solar flares. Although studied for many decades, its physical exciter, emission mechanism, and association with the flare energy release remain unclear, partly due to the lack of simultaneous imaging observations. We report the first dynamic spectroscopic imaging observations of decimetric fiber bursts, which occurred during the rise phase of a long-duration eruptive flare on 2012 March 3, as obtained by the Karl G. Jansky Very Large Array in 1–2 GHz. Our results show that the fiber sources are located near and above one footpoint of the flare loops. The fiber source and the background continuum source are found to be co-spatial and share the same morphology. It is likely that they are associated with nonthermal electrons trapped in the converging magnetic fields near the footpoint, as supported by a persistent coronal hard X-ray source present during the flare rise phase. We analyze three groups of fiber bursts in detail with dynamic imaging spectroscopy and obtain their mean frequency-dependent centroid trajectories in projection. By using a barometric density model and magnetic field based on a potential field extrapolation, we further reconstruct the 3D source trajectories of fiber bursts, for comparison with expectations from the whistler wave model and two MHD-based models. We conclude that the observed fiber burst properties are consistent with an exciter moving at the propagation velocity expected for whistler waves, or models that posit similar exciter velocities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Glassy Word Problems: Ultraslow Relaxation, Hilbert Space Jamming, and Computational Complexity

We introduce a family of local models of dynamics based on “word problems” from computer science and group theory, for which we can place rigorous lower bounds on relaxation timescales. These models can be regarded either as random circuit or local Hamiltonian dynamics and include many familiar examples of constrained dynamics as special cases. The configuration space of these models splits into dynamically disconnected sectors, and for initial states to relax, they must “work out” the other states in the sector to which they belong. When this problem has a high time complexity, relaxation is slow. In some of the cases we study, this problem also has high space complexity. When the space complexity is larger than the system size, an unconventional type of jamming transition can occur, whereby a system of a fixed size is not ergodic but can be made ergodic by appending a large reservoir of sites in a trivial product state. This finding manifests itself in a new type of Hilbert space fragmentation that we call fragile fragmentation. We present explicit examples where slow relaxation and jamming strongly modify the hydrodynamics of conserved densities. In one example, density modulations of wave vector q exhibit almost no relaxation until times O ( exp ( 1 / q ) ) , at which point they abruptly collapse. We also comment on extensions of our results to higher dimensions. Published by the American Physical Society 2024

Physics↗

DOE OSTI2013

From dynamical systems to renormalization

In this paper we study logarithmic derivatives associated to derivations on completed graded Lie algebra, as well as the existence of inverses. These logarithmic derivatives, when invertible, generalize the exp-log correspondence between a Lie algebra and its Lie group. Such correspondences occur naturally in the study of dynamical systems when dealing with the linearization of vector fields and the non linearizability of a resonant vector fields corresponds to the non invertibility of a logarithmic derivative and to the existence of normal forms. These concepts, stemming from the theory of dynamical systems, can be rephrased in the abstract setting of Lie algebra and the same difficulties as in perturbative quantum field theory (pQFT) arise here. Surprisingly, one can adopt the same ideas as in pQFT with fruitful results such as new constructions of normal forms with the help of the Birkhoff decomposition. The analogy goes even further (locality of counter terms, choice of a renormalization scheme) and shall lead to more interactions between dynamical systems and quantum field theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Characterizing Hydrated Polymers via Dielectric Relaxation Spectroscopy: Connecting Relative Permittivity, State of Water, and Salt Transport Properties of Sulfonated Polysulfones

Sulfonated polysulfone is a promising membrane material for separation and energy generation processes that rely on membranes to control the rates of small-molecule (e.g., water and ions) transport. The interactions among water molecules, ions, and the sulfonate groups in these polymers play a key role in controlling these rates of transport, but much remains unknown about these fundamental interactions in sulfonated polymers. In this study, we used dielectric relaxation spectroscopy to characterize water molecule dynamics in sulfonated polysulfone and Nafion. We found that the charged sulfonate groups contribute to a restriction of water molecule dynamics (i.e., a reduction in the characteristic time scale of dipolar motions) in a manner that is governed by the concentration and nature (i.e., conjugate base strength) of the sulfonate group. Additionally, we develop strategies to use these data to aid in modeling ion transport in sulfonated polysulfone. These results may be useful to guide engineering strategies for polymeric membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Applications of Yang-Mills thermodynamics

We discuss the postulate that the U(1) gauge group describing photon propagation results from a dynamically broken SU(2) gauge theory. In the context of Yang-Mills thermodynamics such a symmetry breaking occurs via the non-trivial ground state. As a result of the interaction with the quasi particles of the theory the photon acquires an effective, temperature and momentum dependent, mass. We explain how this leads to modified black body spectra at temperatures of about 5 K. Furthermore, we discuss the properties and effects of an emergent longitudinal polarization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Nonlinear relativistic plasma resonance: Renormalization group approach

An analytical solution to the nonlinear set of equations describing the electron dynamics and electric field structure in the vicinity of the critical density in a nonuniform plasma is constructed using the renormalization group approach with allowance for relativistic effects of electron motion. It is demonstrated that the obtained solution describes two regimes of plasma oscillations in the vicinity of the plasma resonance— stationary and nonstationary. For the stationary regime, the spatiotemporal and spectral characteristics of the resonantly enhanced electric field are investigated in detail and the effect of the relativistic nonlinearity on the spatial localization of the energy of the plasma relativistic field is considered. The applicability limits of the obtained solution, which are determined by the conditions of plasma wave breaking in the vicinity of the resonance, are established and analyzed in detail for typical laser and plasma parameters. The applicability limits of the earlier developed nonrelativistic theories are refined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗