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DOE OSTI2025

A Unified Perspective on Poincaré and Galilei Relativity: II. General Relativity: A. Kinematics

Building on the first paper in this series (Paper I), a unified perspective on Poincaré and Galilei physics in a 5-dimensional spacetime setting is further pursued through a consideration of the kinematics of general relativity, with the gravitational dynamics to be addressed separately. The metric of the 5-dimensional affine spacetimes governed by the Bargmann groups considered in Paper I (central extensions of the Poincaré and Galilei groups) is generalized to curved spacetime by extending the usual 1 + 3 (traditionally ‘3 + 1’) formalism of general relativity on 4-dimensional spacetime to a 1 + 3 + 1 formalism, whose spacetime kinematics is shown to be consistent with that of the usual 1 + 3 formalism. Spacetime tensor laws governing the motion of an elementary classical material particle and the dynamics of a simple fluid are presented, along with their 1 + 3 + 1 decompositions; these reference the foliation of spacetime in a manner that partially reverts the Einstein perspective (accelerated fiducial observers, and geodesic material particles and fluid elements) to a Newton-like perspective (geodesic fiducial observers, and accelerated material particles and fluid elements subject to a gravitational force). These spacetime laws of motion for particles and fluids also suggest that a strong-field Galilei general relativity would involve a limit in which not only 𝑐 → ∞ but also 𝐺 → ∞ , such that 𝐺/𝑐 2 remains constant.

Bargmann group↗
DOE OSTI2021

Effects of red imported fire ant ( Solenopsis invicta ) control on carrion use by vertebrate scavengers

Carrion is an important resource, and competition for carrion by microbial, invertebrate, and vertebrate scavenging communities is great. In particular, carrion is important to facultative and obligate vertebrate scavengers globally, and these species provide an irreplaceable ecological service by efficiently removing carcasses, which potentially harbor pathogens, from the environment. Although vertebrates efficiently acquire carcasses, they compete intensively with invertebrate and microbial communities, especially during warmer months when invertebrate and microbial activity peaks. The presence of invasive invertebrates may further exacerbate competition among scavenging groups; however, little is known about how invasive invertebrates can influence invertebrate scavenger dynamics and ultimately competition with vertebrate scavengers. The red imported fire ant (Solenopsis invicta; RIFA) is an invasive species of particular interest in North America, as it is a dominant predator and decomposer throughout much their range. We hypothesized that in areas where abundant, RIFA can outcompete vertebrates for carrion resources, altering nutrient cycling and food web dynamics. We tested this hypothesis by experimentally excluding RIFA from rabbit carcasses and found strong seasonal effects in our data; however, surprisingly, we found no effect of RIFA control on vertebrate scavenging efficiency, rates of carcass detection, carcass persistence, or the richness of local scavengers. Rather, we observed a highly efficient vertebrate scavenging community that assimilated 87.4% of carcasses during our study. Furthermore, this high rate of vertebrate scavenging efficiency was maintained in both control (93.0%) and RIFA treatment (81.8%) sites, suggesting presence of abundant RIFA populations did not limit vertebrate acquisition of carrion. Future research should focus on the interactions of RIFA with the remaining invertebrate scavenging community to further investigate whether RIFA impact the assimilation of carrion resources within invertebrate communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

From a conventional ferromagnetism to a frustrated magnetism: An unexpected role of Fe in Nd(Al 1-x Fe x ) 2 (x ≤ 0.2)

The structure and magnetic properties of Nd(Al 1-x Fe x ) 2 alloys with x = 0, 0.05, 0.1 and 0.2, which adopt cubic MgCu 2 -type structure with space group Fd3¯m, are studied using x-ray powder diffraction, static and dynamic magnetization, and calorimetric measurements. The lattice constant decreases linearly with increasing Fe content from 8.0106(4) Å to 7.9044(4) Å. Large thermal irreversibilities between zero-field-cooled and field-cooled conditions are observed for all substituted samples. Here, the magnetic transition temperatures exhibit a minimum for x = 0.1, and coercive fields at 2 K increase from 70 Oe for x = 0 to 6.3 kOe for x = 0.2. The absence of λ-type peak in the heat capacity data, frequency dependence of ac magnetic susceptibility, and memory effects indicate formation of a cluster-glass magnetic state when x ≥ 0.1.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamics in Flexible Pillar[ n ]arenes Probed by Solid-State NMR

Pillar[n]arenes are supramolecular assemblies that can perform a range of technologically important molecular separations which are enabled by their molecular flexibility. Here, we probe dynamical behavior by performing a range of variable-temperature solid-state NMR experiments on microcrystalline perethylated pillar[n]arene (n = 5, 6) and the corresponding three pillar[6]arene xylene adducts in the 100–350 K range. This was achieved either by measuring site-selective motional averaged 13 C 1 H heteronuclear dipolar couplings and subsequently accessing order parameters or by determining 1 H and 13 C spin–lattice relaxation times and extracting correlation times based on dipolar and/or chemical shift anisotropy relaxation mechanisms. We demonstrate fast motional regimes at room temperature and highlight a significant difference in dynamics between the core of the pillar[n]arenes, the protruding flexible ethoxy groups, and the adsorbed xylene guest. Additionally, unexpected and sizable 13 C 1 H heteronuclear dipolar couplings for a quaternary carbon were observed for p-xylene adsorbed in pillar[6]arene only, indicating a strong host–guest interaction and establishing the p-xylene location inside the host, confirming structural refinements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Quantitative Measurements of the Temperature-Dependent Microscopic and Macroscopic Dynamics of a Molecular Dopant in a Conjugated Polymer

Understanding the nature of dopant dynamics in the solid state is critical for improving the longevity and stability of organic electronic devices and for optimizing the doping-induced solubility control (DISC) patterning method. Here in this work, we use quasi-elastic neutron scattering (QENS) and fluorescence quenching techniques to develop a comprehensive picture of both the microscopic and macroscopic dynamics of the soluble p-type molecular dopant tetrafluoromethyloxycarbonyltricyanoquinodimethane (F4MCTCNQ) in the conductive polymer poly(3-hexylthiophene-2,5-diyl) (P3HT). Specifically, fast dynamics (ps–ns) of the dopant, such as the methyl and the methoxycarbonyl group rotations, are observed in QENS experiments. From confocal fluorescence microscope experiments, longer-range/slower dopant diffusion (ms–days) is captured. However, in order to fit these data, it is necessary to incorporate a Langmuir isotherm equilibrium between the neutral and ionized dopant molecules. Ionized F4MCTCNQ is strongly favored by the equilibrium, but it diffuses 3 orders of magnitude slower than neutral species. Moreover, the macroscopic diffusion is found to depend mostly on the minority concentration of neutral dopant molecules in the film. In conclusion, the global diffusion coefficient of the monoester-substituted dopant F4MCTCNQ is shown to be more than an order of magnitude smaller than that of the widely used dopant F4TCNQ.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanistic Studies of Photoinduced Spin Crossover and Electron Transfer in Inorganic Complexes

Electronic excited-state phenomena provide a compelling intersection of fundamental and applied research interests in the chemical sciences. This holds true for coordination chemistry, where harnessing the strong optical absorption and photocatalytic activity of compounds depends on our ability to control fundamental physical and chemical phenomena associated with the nonadiabatic dynamics of electronic excited states. The central events of excited-state chemistry can critically influence the dynamics of electronic excited states, including internal conversion (transitions between distinct electronic states) and intersystem crossing (transitions between electronic states with different spin multiplicities), events governed by nonadiabatic interactions between electronic states in close proximity to conical intersections, as well as solvation and electron transfer. The diversity of electronic and nuclear dynamics also makes the robust interpretation of experimental measurements challenging. Developments in theory, simulation, and experiment can all help address the interpretation and understanding of chemical dynamics in organometallic and coordination chemistry. Synthesis presents the opportunity to chemically engineer the strength and symmetry of the metal–ligand interactions. This chemical control can be exploited to understand the influence of electronic ground state properties on electronic excited-state dynamics. New time-resolved experimental methods and the insightful exploitation of established methods have an important role in understanding, and ideally controlling, the photophysics and photochemistry of transition metal complexes. Techniques that can disentangle the coupled motion of electrons and nuclear dynamics warrant emphasis. In this work, we present a review of electron localization dynamics in charge transfer excited states and the dynamics of photoinitiated spin crossover dynamics. Both electron localization and spin crossover have been investigated by numerous research groups with femtosecond resolution spectroscopy, but challenges in experimental interpretation have left significant uncertainty about the molecular properties that control these phenomena. Our Account will emphasize how tailoring the experimental probe, femtosecond resolution vibrational anisotropy for electron localization, and femtosecond resolution hard X-ray fluorescence for spin crossover can make a significant impact on the interpretability of experimental measurements. The emphasis on thorough and robust interpretation has also led to an emphasis on simpler molecular systems. This enables iteration between experiment and theory, a requirement for the development of a more predictive understanding of electronic excited-state phenomena and an essential step to the development of design rules for solar materials.

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

C–H Functionalization of Polyolefins to Access Reprocessable Polyolefin Thermosets

Upcycling plastic waste into reprocessable materials with performance-advantaged properties would contribute to the development of a circular plastics economy. Here, we modify branched polyolefins and postconsumer polyethylene through a versatile C–H functionalization approach using thiosulfonates as a privileged radical group transfer functionality. Cross-linking the functionalized polyolefins with polytopic amines provided dynamically cross-linked polyolefin networks enabled by associative bond exchange of diketoenamine functionality. A combination of resonant soft X-ray scattering and grazing incidence X-ray scattering revealed hierarchical phase morphology in which diketoenamine-rich microdomains phase-separate within amorphous regions between polyolefin crystallites. The combination of dynamic covalent cross-links and microphase separation results in useful and improved mechanical properties, including a ~4.5-fold increase in toughness, a reduction in creep deformation at temperatures relevant to use, and high-temperature structural stability compared to the parent polyolefin. The dynamic nature of diketoenamine cross-links provides stress relaxation at elevated temperatures, which enabled iterative reprocessing of the dynamic covalent polymer network with little cycle-to-cycle property fade. Finally, the ability to convert polyolefin waste into a reprocessable thermoformable material with attractive thermomechanical properties provides additional optionality for upcycling to enable future circularity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Metagenomic reconstructions of bacterial CRISPR loci constrain population histories

Bacterial CRISPR-Cas systems offer insight into recent population history because they rapidly incorporate, in a unidirectional manner, short fragments (spacers) from coexisting infective virus populations into host chromosomes. Immunity is achieved by sequence identity between transcripts of spacers and their targets. Here, we used metagenomics to study the stability and dynamics of the type I-E CRISPR-Cas locus of Leptospirillum group II bacteria in biofilms sampled over 5 years from an acid mine drainage (AMD) system. Despite recovery of 452,686 spacers from CRISPR amplicons and metagenomic data, rarefaction curves of spacers show no saturation. The vast repertoire of spacers is attributed to phage/plasmid population diversity and retention of old spacers, despite rapid evolution of the targeted phage/plasmid genome regions (proto-spacers). The oldest spacers (spacers found at the trailer end) are conserved for at least 5 years, and 12% of these retain perfect or near-perfect matches to proto-spacer targets. The majority of proto-spacer regions contain an AAG proto-spacer adjacent motif (PAM). Spacers throughout the locus target the same phage population (AMDV1), but there are blocks of consecutive spacers without AMDV1 target sequences. Results suggest long-term coexistence of Leptospirillum with AMDV1 and periods when AMDV1 was less dominant. Metagenomics can be applied to millions of cells in a single sample to provide an extremely large spacer inventory, allow identification of phage/plasmids and enable analysis of previous phage/plasmid exposure. As a result, this method can provide insights into prior bacterial environment and genetic interplay between hosts and their viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Nontargeted virus sequence discovery pipeline and virus clustering for metagenomic data

The analysis of large microbiome data sets holds great promise for the delineation of the biological and metabolic functioning of living organisms and their role in the environment. In the midst of this genomic puzzle, viruses, especially those that infect microbial communities, represent a major reservoir of genetic diversity with great impact on biogeochemical cycles and organismal health. Overcoming the limitations associated with virus detection directly from microbiomes can provide key insights into how ecosystem dynamics are modulated. Here, we present a computational protocol for accurate detection and grouping of viral sequences from microbiome samples. Our approach relies on an expanded and curated set of viral protein families used as bait to identify viral sequences directly from metagenomic assemblies. This protocol describes how to use the viral protein families catalog (~7 h) and recommended filters for the detection of viral contigs in metagenomic samples (~6 h), and it describes the specific parameters for a nucleotide-sequence-identity-based method of organizing the viral sequences into quasi-species taxonomic-level groups (~10 min).

Paez-Espino, David↗
DOE OSTI2019

Assembly and seasonality of core phyllosphere microbiota on perennial biofuel crops

Abstract Perennial grasses are promising feedstocks for biofuel production, with potential for leveraging their native microbiomes to increase their productivity and resilience to environmental stress. Here, we characterize the 16S rRNA gene diversity and seasonal assembly of bacterial and archaeal microbiomes of two perennial cellulosic feedstocks, switchgrass ( Panicum virgatum L.) and miscanthus ( Miscanthus x giganteus ). We sample leaves and soil every three weeks from pre-emergence through senescence for two consecutive switchgrass growing seasons and one miscanthus season, and identify core leaf taxa based on occupancy. Virtually all leaf taxa are also detected in soil; source-sink modeling shows non-random, ecological filtering by the leaf, suggesting that soil is an important reservoir of phyllosphere diversity. Core leaf taxa include early, mid, and late season groups that were consistent across years and crops. This consistency in leaf microbiome dynamics and core members is promising for microbiome manipulation or management to support crop production.

09 BIOMASS FUELS↗
DOE OSTI2017

Light-independent phospholipid scramblase activity of bacteriorhodopsin from Halobacterium salinarum

The retinylidene protein bacteriorhodopsin (BR) is a heptahelical light-dependent proton pump found in the purple membrane of the archaeon Halobacterium salinarum. We now show that when reconstituted into large unilamellar vesicles, purified BR trimers exhibit light-independent lipid scramblase activity, thereby facilitating transbilayer exchange of phospholipids between the leaflets of the vesicle membrane at a rate >10,000 per trimer per second. This activity is comparable to that of recently described scramblases including bovine rhodopsin and fungal TMEM16 proteins. Specificity tests reveal that BR scrambles fluorescent analogues of common phospholipids but does not transport a glycosylated diphosphate isoprenoid lipid. In silico analyses suggest that membrane-exposed polar residues in transmembrane helices 1 and 2 of BR may provide the molecular basis for lipid translocation by coordinating the polar head-groups of transiting phospholipids. Consistent with this possibility, extensive coarse-grained molecular dynamics simulations of a BR trimer in an explicit phospholipid membrane revealed water penetration along transmembrane helix 1 with the cooperation of a polar residue (Y147 in transmembrane helix 5) in the adjacent protomer. Finally, these results suggest that the lipid translocation pathway may lie at or near the interface of the protomers of a BR trimer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Ab initio calculations of reactions of light nuclei

An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable as a support tool for accurate evaluations of crucial reaction data for nuclear astrophysics, fusion-energy research, and other applications. We present an efficient many-body approach to nuclear bound and scattering states alike, known as the ab initio no-core shell model with continuum. In this approach, square-integrable energy eigenstates of the A-nucleon system are coupled to (A-A)+A target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long ranges. We show that predictive results for nucleon and deuterium scattering on 4 He nuclei can be obtained from the direct solution of the Schröedinger equation with modern nuclear potentials.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Relativistic solitary waves with phase modulation embedded in long laser pulses in plasmas

We investigate the existence of nonlinear phase-modulated relativistic solitary waves embedded in an infinitely long circularly polarized electromagnetic wave propagating through a plasma. These states are exact nonlinear solutions of the 1-dimensional Maxwell-fluid model for a cold plasma composed of electrons and ions. The solitary wave, which consists of an electromagnetic wave trapped in a self-generated Langmuir wave, presents a phase modulation when the group velocity V and the phase velocity V{sub ph} of the long circularly polarized electromagnetic wave do not match the condition VV{sub ph} = c{sup 2}. The main properties of the waves as a function of their group velocities, wavevectors, and frequencies are studied, as well as bifurcations of the dynamical system that describes the waves when the parameter controlling the phase modulation changes from zero to a finite value. Such a transition is illustrated in the limit of small amplitude waves where an analytical solution for a grey solitary wave exists. The solutions are interpreted as the stationary state after the collision of a long laser pulse with an isolated solitary wave.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Communication: The H{sub 2}@C{sub 60} inelastic neutron scattering selection rule: Expanded and explained

Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, which emerge only in the context of coupled H{sub 2} translation-rotation (TR) dynamics, have been confirmed experimentally. However, a simple physical understanding, e.g., based on group theory, has been heretofore lacking. This is provided in the present paper, in which we (1) derive the correct symmetry group for the H{sub 2}@C{sub 60} TR Hamiltonian and eigenstates; (2) complete the INS selection rule, and show that the set of forbidden transitions is actually much larger than previously believed; and (3) evaluate previous theoretical and experimental results, in light of the new findings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals

The dynamic stabilities of the icosahedral-like clusters containing up to 2200 atoms are investigated for 15 metal elements. The clusters originate from five different initial structures (icosahedron, truncated decahedron, octahedron, closed-shell fragment of an HCP structure, and non-closed-shell fragment of an HCP structure). The obtained order of the dynamic stabilities of the icosahedral-like clusters can be assigned to three groups, from stronger to weaker, according to the size ranges involved: (Zr, Al, Ti) > (Cu, Fe, Co, Ni, Mg, Ag) > (Pb, Au, Pd, Pt, Rh, Ir), which correspond to the predicted formation ability of the quasicrystals. The differences of the sequences can be explained by analyzing the parameters of the Gupta-type many-body inter-atomic potentials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Hydraulic jumps in inhomogeneous strongly coupled toroidal dust flows

The inhomogeneous flow of strongly coupled dust particles in a toroidal particle trap with harmonic radial confinement is analyzed in the incompressible fluid limit. It is shown that the flow can spontaneously generate shock-like events, which are similar to the hydraulic jump in open channel flows. A definition of the Froude number for this model is given and the critical speed is recovered as the group velocity of surface waves. This hydraulic model is compared with molecular-dynamics simulations, which show that a sudden bifurcation of the flow lines and a localized temperature peak appear just at the point where the critical condition for the hydraulic jump is located.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Multi-wavelength high-resolution observations of a small-scale emerging magnetic flux event and the chromospheric and coronal response

State-of-the-art solar instrumentation is now revealing magnetic activity of the Sun with unprecedented temporal and spatial resolutions. Observations with the 1.6 m aperture New Solar Telescope (NST) of the Big Bear Solar Observatory are making next steps in our understanding of the solar surface structure. Granular-scale magnetic flux emergence and the response of the solar atmosphere are among the key research topics of high-resolution solar physics. As part of a joint observing program with NASA's Interface Region Imaging Spectrograph (IRIS) mission on 2013 August 7, the NST observed active region NOAA 11,810 in the photospheric TiO 7057 Å band with a resolution of pixel size of 0.''034 and chromospheric He I 10830 Å and Hα 6563 Å wavelengths. Complementary data are provided by the Solar Dynamics Observatory (SDO) and Hinode space-based telescopes. The region displayed a group of solar pores, in the vicinity of which we detect a small-scale buoyant horizontal magnetic flux tube causing granular alignments and interacting with the preexisting ambient field in the upper atmospheric layers. Following the expansion of distorted granules at the emergence site, we observed a sudden appearance of an extended surge in the He I 10830 Å data (bandpass of 0.05 Å). The IRIS transition region imaging caught ejection of a hot plasma jet associated with the He I surge. The SDO/HMI data used to study the evolution of the magnetic and Doppler velocity fields reveal emerging magnetic loop-like structures. Hinode/Ca II H and IRIS filtergrams detail the connectivities of the newly emerged magnetic field in the lower solar chromosphere. From these data, we find that the orientation of the emerging magnetic field lines from a twisted flux tube formed an angle of ∼45° with the overlying ambient field. Nevertheless, the interaction of emerging magnetic field lines with the pre-existing overlying field generates high-temperature emission regions and boosts the surge/jet production. The localized heating is detected before and after the first signs of the surge/jet ejection. We compare the results with previous observations and theoretical models and propose a scenario for the activation of plasma jet/surges and confined heating triggered by buoyant magnetic flux tubes rising up into a magnetized upper environment. Such process may play a significant role in the mass and energy flow from the interior to the corona.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Dynamic stabilization of the Rayleigh-Bénard instability by acceleration modulation

This paper presents the results of an experimental investigation of the parametric stabilization of Rayleigh-Bénard convection through the imposition of sinusoidal vibration. The ability to dynamically stabilize Rayleigh-Bénard convection using acceleration modulation is of interest to groups who design and study thermoacoustic machines as the introduction of parasitic convection can have deleterious effects on the desired operation and thermodynamic efficiency of the device. These performance issues caused by suspected convective instability have been seen both in traveling wave thermoacoustic refrigerators and cryogenic pulse tube chillers. This paper reports the results of an experiment intended to determine the vibratory, fluidic, and geometric conditions under which a small, rectangular container of statically unstable fluid may be stabilized by vertical vibration with comparison to the computational methods of R. M. Carbo [J. Acoust. Soc. Am. 135, 654–668 (2014)]. Measurements are obtained using a large-displacement kinematic shaker of an original design with the convecting gas characterized using both thermal transport measurements and flow visualization employing tracer particles illuminated by a diode laser light sheet phase-locked to the shaker. These experiments are believed to be the first demonstrating the suppression of convection through vibration in rectangular containers.

Swaminathan, Anand↗