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DOE OSTI2012

Enabling Nanoparticle Networking in Semicrystalline Polymer Matrices

Among the physical and chemical attributes of the nanocomposite components and their interactions that contribute to the ultimate material properties, nanoparticle arrangement in the matrix is a key contributing factor that has been targeted through materials choices and processing strategies in numerous previous studies. Often, the desired nanocomposite morphology contains individually dispersed and distributed nanoparticles. In this research, a phase-segregated morphology containing nanoparticle networks was studied. A model nanocomposite system composed of calcium phosphate nanoparticles and a poly(3-hydroxybutyrate) matrix was produced to understand how polymer crystallization and crystal structure can facilitate the formation of a phase-segregated morphology containing nanoparticle networks. Two chemically similar calcium phosphate nanoparticle systems with different shapes, near-spherical and nanofiber, were synthesized for use in the nanocomposites. The different shapes were used independently in nanocomposites in an attempt to understand the effect of the nanoparticle shapes on crystallization-mediated nanoparticle network formation. The resulting nanocomposites were characterized to establish the effects of component interactions on the polymer structure. Additionally from the viscoelastic properties, structure-property relationships in these materials can be defined as a function of nanoparticle shape and concentration. The results of this research suggest that when the nanocomposite components are not strongly interacting, polymer crystallization may be used as a forced assembly method for nanoparticle networks. Such a methodology has applications to the design of functional polymer nanocomposites such as biomedical implant materials and organic photovoltaic materials where judicious choice of nanoparticle-polymer pairs and control of polymer crystal nucleation and growth processes could be used to control the length scale of phase segregation.

36 MATERIALS SCIENCE↗

DOE OSTI2019

2D semiconductor nonlinear plasmonic modulators

A plasmonic modulator is a device that controls the amplitude or phase of propagating plasmons. In a pure plasmonic modulator, the presence or absence of a plasmonic pump wave controls the amplitude of a plasmonic probe wave through a channel. This control has to be mediated by an interaction between disparate plasmonic waves, typically requiring the integration of a nonlinear material. In this work, we demonstrate a 2D semiconductor nonlinear plasmonic modulator based on a WSe2 monolayer integrated on top of a lithographically defined metallic waveguide. We utilize the strong interaction between the surface plasmon polaritons (SPPs) and excitons in the WSe2 to give a 73 % change in transmission through the device. We demonstrate control of the propagating SPPs using both optical and SPP pumps, realizing a 2D semiconductor nonlinear plasmonic modulator, with an ultrafast response time of 290 fs.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Viscous wing theory development. Volume 1: Analysis, method and results

Viscous transonic flows at large Reynolds numbers over 3-D wings were analyzed using a zonal viscid-inviscid interaction approach. A new numerical AFZ scheme was developed in conjunction with the finite volume formulation for the solution of the inviscid full-potential equation. A special far-field asymptotic boundary condition was developed and a second-order artificial viscosity included for an improved inviscid solution methodology. The integral method was used for the laminar/turbulent boundary layer and 3-D viscous wake calculation. The interaction calculation included the coupling conditions of the source flux due to the wing surface boundary layer, the flux jump due to the viscous wake, and the wake curvature effect. A method was also devised incorporating the 2-D trailing edge strong interaction solution for the normal pressure correction near the trailing edge region. A fully automated computer program was developed to perform the proposed method with one scalar version to be used on an IBM-3081 and two vectorized versions on Cray-1 and Cyber-205 computers.

Chow, R. R.↗

DOE OSTI2024

Quantum Melting of Generalized Wigner Crystals in Transition Metal Dichalcogenide Moiré Systems

The generalized Wigner crystal (GWC) is a novel quantum phase of matter driven by further-range interaction at fractional fillings of a lattice. The role of further-range interaction as the driver for the incompressible state is akin to the Wigner crystal. On the other hand, the significant role of commensurate filling is akin to the Mott insulator. Recent progress in simulator platforms presents unprecedented opportunities to investigate quantum melting in the strongly interacting regime through synergy between theory and experiments. However, the earlier theory literature presents diverging predictions. We study the quantum freezing of GWC through large-scale density matrix renormalization group simulations of a triangular lattice extended Hubbard model. We find a single first-order phase transition between the Fermi liquid and the √3×√3 GWC state. Furthermore, the GWC state shows long-range antiferromagnetic 120° Néel order. Our results present the simplest answers to the question of the quantum phase transition into the GWC phase and the properties of the GWC phase.

Density matrix renormalization group↗

DOE OSTI2023

What do far-infrared spectra of solitary water in “water-in-solvent” systems reveal about water’s solvation and dynamics?

Classical molecular dynamics simulations of water in ionic and dipolar solvents were used to interpret the far-infrared (FIR) rotation/libration spectra of “solitary water” in terms of water’s rotational dynamics and interactions with solvents. Seven solvents represented by nonpolarizable all-atom force fields and a series of idealized variable-charge solvents were used to span the range of solvent polarities (hydrogen bonding) studied experimentally. Simulated spectra capture the solvent dependence observed, as well as the relationship between the frequencies of water libration (νL) and OH stretching bands (νOH). In more strongly interacting solvents, simulated νL are ∼20% higher than those of experiment. In all solvents, the simulated spectra are composites of rotational motions about the two axes perpendicular to water’s dipole moment, and the different frequencies of these two motions are responsible for the breadth of the libration band and the bimodal shape observed in halide ionic liquids. Simulations overestimate the separation of these two components in most solvents. The character of water rotational motions changes markedly with solvent polarity, from quasi-free rotation in nonpolar and weakly polar solvents to highly constrained libration in strongly hydrogen bonding environments. The changeover to librational motions dominating the spectrum occurs between solvents such as benzene (νL ∼ 250 cm−1) and acetonitrile (νL ∼ 400 cm−1). For solvents in the latter category, the mean frequency of the experimental FIR band provides a direct measure of mean-squared torques and, therefore, force constants associated with interactions constraining water’s librational motion.

Chemistry↗

NASA NTRS1986

The interaction between a strong longitudinal vortex and a turbulent boundary layer

This paper presents the preliminary results of a long-term investigation of the interaction of strong longitudinal vortices with turbulent boundary layers. A pair of trailing vortices is generated by a delta wing, which is mounted ahead of a flat plate so that the trailing vortices merge with the boundary layer on the upper surface of the flat plate, while the non-rolled-up part of the delta-wing wake passes below the plate. This approximates an aircraft wing with a close-coupled canard. The measurements show how the boundary-layer fluid is first subjected to large cross flow and is then transported away from the plate to circulate around the vortex core.

Cutler, A. D.↗

NASA NTRS1977

Computation of nonlinear one-dimensional waves in near-sonic flows

A nonlinear analysis is developed for sound propagation in a variable area duct in which the mean flow approaches choking conditions. A quasi-one-dimensional model is used; results of the standard linear theory are compared with the nonlinear results to assess the significance of the nonlinear terms. The nonlinear analysis represents the acoustic disturbance as a sum of interacting harmonics. Numerical results show that the basic signal is unaffected by the presence of higher harmonics if the throat Mach number is not too large, but as the Mach number approaches unity more harmonics are needed to describe the acoustic propagation. The strong interactions among harmonics in the numerical results occur in a region which is generally consistent with the nonlinear inner-expansion region of Callegari and Myers.

Nayfeh, A. H.↗

DOE OSTI2018

Multi-electron beam generation using co-propagating, parallel laser beams

High intensity short pulse laser plasma interaction experiments were performed to investigate laser wakefield acceleration (LWFA) in the 'bubble' regime. Using a specially designed phase plate, two high intensity laser focal spots were generated adjacent to each other with a transverse spacing of 70 μm and were focused onto a low density plasma target. We found that this configuration generated two simultaneous relativistic electron beams from LWFA (with low divergence) and that these beams often interact strongly with each other for longer propagation distances in the plasma thus reducing beam quality. In addition, it was observed that the existence of an adjacent laser driven wakefield significantly reduced the self-trapping threshold for injection of electrons. Numerical modeling of these interactions demonstrated similar phenomena and also showed that electron beam properties can be affected through precise control of the phase and polarization of the incident laser beam.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Editorial: Plant-Soil Interactions Under Changing Climate

The health and well-being of plants and soil is crucial for all life on Earth. It is well-known that vegetation cover follows climatic zones, and plants respond to climatic drivers such as temperature and precipitation. It is also well-known that plant health depends on the properties and health of the soil, and that strong interactions among biota above and belowground dictate the functioning of both realms. Yet, soils and the processes occurring belowground are often considered a “black box,” and are treated very simplistically in our efforts to understand, quantify, and model the future of the planet. Our understanding of the interactions between plants and soils is also far from complete and offers some of the most important research frontiers in community ecology, biogeochemistry, and global change science.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Possible role of interference, protein noise, and sink effects in nonphotochemical quenching in photosynthetic complexes

Here, we analyze theoretically a simple and consistent quantum mechanical model that reveals the possible role of quantum interference, protein noise, and sink effects in the nonphotochemical quenching (NPQ) in light-harvesting complexes (LHCs). The model consists of a network of five interconnected sites (excitonic states of light-sensitive molecules) responsible for the NPQ mechanism. The model also includes the “damaging” and the dissipative channels. The damaging channel is responsible for production of singlet oxygen and other destructive outcomes. In this model, both damaging and “dissipative” charge transfer channels are described by discrete electron energy levels attached to their sinks, that mimic the continuum part of electron energy spectrum. All five excitonic sites interact with the protein environment that is modeled using a stochastic process. Our approach allowed us to derive the exact and closed system of linear ordinary differential equations for the reduced density matrix and its first momentums. Moreover, these equations are solved numerically including for strong interactions between the light-sensitive molecules and protein environment. As an example, we apply our model to demonstrate possible contributions of quantum interference, protein noise, and sink effects in the NPQ mechanism in the CP29 minor LHC. The numerical simulations show that using proper combination of quantum interference effects, properties of noise, and sinks, one can significantly suppress the damaging channel. Finally, our findings demonstrate the possible role of interference, protein noise, and sink effects for modeling, engineering, and optimizing the performance of the NPQ processes in both natural and artificial light-harvesting complexes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

What can neutron stars reveal about the equation of state of dense matter?

Neutron stars are astrophysical objects of extremes, reaching the highest densities we can observe in the cosmos, and probing matter under conditions that cannot be recreated in terrestrial experiments. In August 2017, the first neutron-star merger has been observed, which provided compelling evidence that these events are an important site for r-process nucleosynthesis. Furthermore, the gravitational-wave signal of such events might shed light upon the nature of strongly interacting matter in the neutron-star core. To understand these remarkable events, reliable nuclear physics input is essential. In this contribution, I explain how to use chiral effective field theory and advanced many-body methods to provide a consistent and systematic approach to strongly inter- acting systems from nuclei to neutron stars with controlled theoretical uncertainties. I will discuss recent results for the equation of state relevant for the nuclear astrophysics of neutron stars and neutron-star mergers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

ChAInGeS: THE CHANDRA ARP INTERACTING GALAXIES SURVEY

We have conducted a statistical analysis of the ultra-luminous X-ray point sources (ULXs; L{sub X} {>=} 10{sup 39} erg s{sup -1}) in a sample of galaxies selected from the Arp Atlas of Peculiar Galaxies. We find a possible enhancement of a factor of {approx}2-4 in the number of ULXs per blue luminosity for the strongly interacting subset. Such an enhancement would be expected if ULX production is related to star formation, as interacting galaxies tend to have enhanced star formation rates on average. For most of the Arp galaxies in our sample, the total number of ULXs compared to the far-infrared luminosity is consistent with values found earlier for spiral galaxies. This suggests that for these galaxies, ULXs trace recent star formation. However, for the most infrared-luminous galaxies, we find a deficiency of ULXs compared to the infrared luminosity. For these very infrared-luminous galaxies, active galactic nuclei may contribute to powering the far-infrared; alternatively, ULXs may be highly obscured in the X-ray in these galaxies and therefore not detected by these Chandra observations. We determined local UV/optical colors within the galaxies in the vicinity of the candidate ULXs using Galaxy Evolution Explorer UV and Sloan Digitized Sky Survey optical images. In most cases, the distributions of colors are similar to the global colors of interacting galaxies. However, the u - g and r - i colors at the ULX locations tend to be bluer on average than these global colors, suggesting that ULXs are preferentially found in regions with young stellar populations. In the Arp sample there is a possible enhancement of a factor of {approx}2-5 in the fraction of galactic nuclei that are X-ray-bright compared to more normal spirals.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Superconductivity and nematic fluctuations in a model of doped FeSe monolayers: Determinant quantum Monte Carlo study

In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, highly doped FeSe reverses the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To investigate this phenomenon, we study a minimal electronic model of FeSe, with interactions that enhance nematic fluctuations. This model is sign problem free, and is simulated using determinant quantum Monte Carlo (DQMC). We developed a DQMC algorithm with parallel tempering, which proves to be an efficient source of global updates and allows us to access the region of strong interactions. Over a wide range of intermediate couplings, we observe superconductivity with an extended s-wave order parameter, along with enhanced, but short-ranged, q=(0,0) ferro-orbital (nematic) order. These results are consistent with approximate weak-coupling treatments that predict that nematic fluctuations lead to superconducting pairing. Surprisingly, in the parameter range under study, we do not observe nematic long-range order. Furthermore, at stronger coupling an unusual insulating phase with q=(π,π) antiferro -orbital order appears, which is missed by weak-coupling approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1998

Morphogenesis by symbiogenesis

Here we review cases where initiation of morphogenesis, including the differentiation of specialized cells and tissues, has clearly evolved due to cyclical symbiont integration. For reasons of space, our examples are drawn chiefly from the plant, fungal and bacterial kingdoms. Partners live in symbioses and show unique morphological specializations that result when they directly and cyclically interact. We include here brief citations to relevant literature where plant, bacterial or fungal partners alternate independent with entirely integrated living. The independent, or at least physically unassociated stages, are correlated with the appearance of distinctive morphologies that can be traced to the simultaneous presence and strong interaction of the plant with individuals that represent different taxa.

Review↗

NASA NTRS2012

The Role of African Easterly Wave on Dust Transport and the Interaction Between Saharan Dust Layer and Atlantic ITCZ During Boreal Summer

In this paper, we investigate the relationships among Saharan dust outbreak and transport, African easterly waves (AEW), African easterly jet (AEJ) and associated convective activities of Atlantic Intertropical Convergence Zone (ITCZ) using Cloudsat-Calipso, MODIS and MERRA data. We find that a major Saharan dust outbreak is associated with the formation of a westward propagating strong cyclone around 15-25N over the western part northern Saharan. The strong cyclonic flow mobilizes and lifts the dust from the desert surface to a high elevation. As the cyclone propagate westward, it transports a thick elevated dust layer between 900 -500 hPa from the African continent to the eastern Atlantic. Cloudiness is reduced within the warm, dry dusty layer, but enhanced underneath it, possibly due to the presence of a shallow inversion layer over the marine boundary layer. The dust outbreak is linked to enhanced deep convection in the northern part of Atlantic ITCZ, abutting the southern flank of the dust layer, and a strengthening of the northward flank of the AEJ. As the dust layer spreads westward, it loses elevation and becomes increasing diffused as it reaches the central and western Atlantic. Using band pass filtered EOF analysis of MERRA winds, we find that AEWs propagating westward along two principal tracks, centered at 15-25N and 5-10N respectively. The easterly waves in the northern track are highly correlated with major dust outbreak over North Africa and associated with slower moving systems, with a quasi-periodicity of 6-9 day. On the other hand, easterly waves along the southern track are faster, with quasi-periodicity of 3-5 days. These faster easterly waves are closely tied to rainfall/cloud variations along the Atlantic ITCZ. Dust transport along the southern track by the faster waves generally leads rainfall/cloud anomalies in the same region by one or two days, suggesting the southern tracks of dust outbreak are regions of strong interaction between Saharan dust layer and Atlantic ITCZ.

Lau, William K. M.↗

DOE OSTI2024

Measurement of Energy Correlators inside Jets and Determination of the Strong Coupling α S ( m Z )

Energy correlators that describe energy-weighted distances between two or three particles in a hadronic jet are measured using an event sample of s = 13 TeV proton-proton collisions collected by the CMS experiment and corresponding to an integrated luminosity of 36.3 fb − 1 . The measured distributions are consistent with the trends in the simulation that reveal two key features of the strong interaction: confinement and asymptotic freedom. By comparing the ratio of the measured three- and two-particle energy correlator distributions with theoretical calculations that resum collinear emissions at approximate next-to-next-to-leading-logarithmic accuracy matched to a next-to-leading-order calculation, the strong coupling is determined at the Z boson mass: α S ( m Z ) = 0.122 9 − 0.0050 + 0.0040 , the most precise α S ( m Z ) value obtained using jet substructure observables. © 2024 CERN, for the CMS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Long-time behavior of many-particle quantum decay

While exponential decay is ubiquitous in nature, deviations at both short and long times are dictated by quantum mechanics. Nonexponential decay is known to arise due to the possibility of reconstructing the initial state from the decaying products. We discuss the quantum decay dynamics by tunneling of a many-particle system, characterizing the long-time nonexponential behavior of the nonescape and survival probabilities. The effects of contact interactions and quantum statistics are described. It is found that, whereas for noninteracting bosons the long-time decay follows a power law with an exponent linear in the number of particles N, the exponent becomes quadratic in N in the fermionic case. The same results apply to strongly interacting many-body systems related by the generalized Bose-Fermi duality. The faster fermionic decay can be traced back to the effective hard-core interactions between particles, which are as well the decaying products, and exhibit spatial antibunching which hinders the reconstruction of the initial unstable state. The results are illustrated with a paradigmatic model of quantum decay from a trap allowing leaks by tunneling, whose dynamics is described exactly by means of an expansion in resonant states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Development of a Self-Consistent Model of Plutonium Sorption: Quantification of Sorption Enthalpy and Ligand-Promoted Dissolution

This university lead SBR project is a collaboration lead by Dr. Brian Powell (Clemson University) with co-principal investigators Dan Kaplan (Savannah River National Laboratory), Yuji Arai (presently at the University of Illinois), Udo Becker (U of Michigan) and Rod Ewing (presently at Stanford University). Hypothesis: The underlying hypothesis of this work is that strong interactions of plutonium with mineral surfaces are due to formation of inner sphere complexes with a limited number of high-energy surface sites, which results in sorption hysteresis where Pu(IV) is the predominant sorbed oxidation state. The energetic favorability of the Pu(IV) surface complex is strongly influenced by positive sorption entropies, which are mechanistically driven by displacement of solvating water molecules from the actinide and mineral surface during sorption. Objectives: The overarching objective of this work is to examine Pu(IV) and Pu(V) sorption to pure metal (oxyhydr)oxide minerals and sediments using variable temperature batch sorption, X-ray absorption spectroscopy, electron microscopy, and quantum-mechanical and empirical-potential calculations. The data will be compiled into a self-consistent surface complexation model. The novelty of this effort lies largely in the manner the information from these measurements and calculations will be combined into a model that will be used to evaluate the thermodynamics of plutonium sorption reactions as well as predict sorption of plutonium to sediments from DOE sites using a component additivity approach.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗