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At least 775 records · Page 43

Collaborative Research: Experimental and Theoretical Study of the Plasma Physics of Antihydrogen Generation and Trapping (Final Technical Report)

The charge-parity-time (CPT) invariance principle and the weak equivalence principle (WEP) undergird our current understanding of Nature. CPT, which is based on only Lorentz invariance, locality, and spin-statistics, is basic to local relativistic quantum field theory (QFT) models of physical laws. Testing established principles like these is a long-standing and honorable tradition in physics. Beginning with Newton’s Laws, many firmly established laws have been superseded, often to the great surprise of contemporaneous physicists. Certainly, CPT rests on firmer grounds than the earlier widely believed, but erroneous principles, of parity (P) and charge-parity (CP) invariance, but this does not necessarily make CPT inviolable. Tests of CPT confront the entire framework of QFT, and are quite distinct from most other “beyond the Standard Model” searches, which look for new physics within the QFT framework. With the failure, so far, to find new physics at the LHC or in dark matter searches, the motivation to test QFT itself is urgent. The revolutionary consequences of CPT and WEP violation would be so great that these principles are under intense scrutiny in many different systems. Here we focus on tests of CPT and WEP that employ antimatter, specifically antihydrogen. Such tests are difficult to realize experimentally, but constitute some of the simplest and most profound matter-antimatter comparisons that can be performed. Antimatter particles have been investigated since the prediction and subsequent discovery of the positron in the 1930s. That early discovery motivated the search for the antiproton, culminating in its creation and detection in Berkeley two decades later. As far as we know today, particles and their antiparticles share identical properties except for the sign of their charge. Antihydrogen is the simplest antimatter system—it is the antiparticle of the simplest atom, hydrogen. Differences between the spectra of the two are forbidden by CPT. The weak equivalence principle (WEP), demands that matter and antimatter accelerate identically in a gravitational field. WEP has never been subjected to a direct, free fall test using antimatter. Because of the weakness of the gravita tional force, direct antimatter WEP tests must employ a neutral particle, of which antihydrogen is the simplest to obtain. There are reasons to suspect that something is amiss with our understanding of antimatter. All generally accepted theories of the Big Bang predict that roughly equal amounts of matter and antimatter should have been created. Instead, very little antimatter has been observed in the Universe. This baryogenesis problem is arguably the most fundamental issue with the theory of the Big Bang. Its resolution may come from the discovery of enhanced CP violation, but could also come from CPT or WEP violation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Local frustration around enzyme active sites

Conflicting biological goals often meet in the specification of protein sequences for structure and function. Overall, strong energetic conflicts are minimized in folded native states according to the principle of minimal frustration, so that a sequence can spontaneously fold, but local violations of this principle open up the possibility to encode the complex energy landscapes that are required for active biological functions. We survey the local energetic frustration patterns of all protein enzymes with known structures and experimentally annotated catalytic residues. In agreement with previous hypotheses, the catalytic sites themselves are often highly frustrated regardless of the protein oligomeric state, overall topology, and enzymatic class. At the same time a secondary shell of more weakly frustrated interactions surrounds the catalytic site itself. We evaluate the conservation of these energetic signatures in various family members of major enzyme classes, showing that local frustration is evolutionarily more conserved than the primary structure itself.

Maria I. Freiberger↗

Resolution effects in the hybrid strong/weak coupling model

Within the context of a hybrid strong/weak coupling model of jet quenching, we study the consequences of the fact that the plasma produced in a heavy ion collision cannot resolve the substructure of a collimated parton shower propagating through it with arbitrarily fine spatial resolution. We introduce a screening length parameter, L res , proportional to the inverse of the local temperature in the plasma, estimating a range for the value of the proportionality constant via comparing weakly coupled QCD calculations and holographic calculations appropriate in strongly coupled plasma. We then modify the hybrid model so that when a parton in a jet shower splits, its two offspring are initially treated as unresolved, and are only treated as two separate partons losing energy independently after they are separated by a distance L res . This modification delays the quenching of partons with intermediate energy, resulting in the survival of more hadrons in the final state with p T in the several GeV range. We analyze the consequences of different choices for the value of the resolution length, L res , and demonstrate that introducing a nonzero L res results in modifications to the jet shapes and jet fragmentations functions, as it makes it more probable for particles carrying a small fraction of the jet energy at larger angles from the jet axis to survive their passage through the quark-gluon plasma. Furthermore, these effects are, however, small in magnitude, something that we confirm via checking for effects on missing- p T observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Entanglement Cost for Infinite-Dimensional Physical Systems

We prove that the entanglement cost equals the regularized entanglement of formation for any infinite-dimensional quantum state ρ ΑΒ with finite quantum entropy on at least one of the subsystems A or B. This generalizes a foundational result in quantum information theory that was previously formulated only for operations and states on finite-dimensional systems. The extension to infinite-dimensional systems is nontrivial because the conventional tools for establishing both the direct and converse bounds, i.e., strong typicality, monotonicity, and asymptotic continuity, are no longer directly applicable. To address this problem, we construct a new entanglement dilution protocol for infinite-dimensional states implementable by local operations and a finite amount of one-way classical communication (one-way LOCC), using weak and strong typicality multiple times. We also prove the optimality of this protocol among all protocols, even under infinite-dimensional separable operations, by developing an argument based on alternative forms of monotonicity and asymptotic continuity of the entanglement of formation for infinite-dimensional states. Along the way, we derive a new integral representation for the quantum entropy of infinite-dimensional states, which we believe to be of independent interest. Our results allow us to fully characterize an important operational entanglement measure—the entanglement cost—for all infinite-dimensional physical systems.

Complexity↗

Molecular insight into the wetting behavior and amphiphilic character of cellulose nanocrystals

The study of nanocellulose is a field of growing interest due to its many applications and its use in the development of biocompatible and eco-friendly materials. In spite of the vast number of studies in the field, many questions about the role of the molecular structure in the properties of cellulose are still subject of debate. One of these fundamental questions is the possible amphiphilic nature of cellulose and the relative role of hydrogen bonding and hydrophobic effect on the interactions of cellulose. In this work we present an extensive molecular dynamics simulation study of this question by analyzing the wetting of cellulose with water and organic solvent, its interaction with hydrophilic and hydrophobic ions and its interaction with a protein (human epidermal growth factor, hEGF). We consider two characteristic cellulose crystal planes of Iβ cellulose with very different roughness, different hydrogen bonding capability and different exposure of cellulose hydrophobic groups (the (010) plane which has exposed –OH groups and the (100) plane with buried –OH groups). Our results show that both surfaces are simultaneously hydrophilic and lipophilic, with both surfaces having very similar contact angles. In spite of the global similarity of wetting of both surfaces, the molecular details of wetting are very different and substantial local wetting heterogeneities (which strongly depend on the surface) appear for both solvents. We also observe a weak interaction of both surfaces with hydrophobic and hydrophilic solutes. These weak interactions are attributed to the simultaneous lipophilic and hydrophilic character of both (100) and (010) cellulose surfaces. Interestingly, we found a substantial interaction of both cellulose planes with polar and apolar residues of the hEGF protein.

Malaspina, David C.↗

Plasmon-exciton hybridization in ZnO quantum well-Al nanodisc heterostructures

We demonstrate the formation of a hybridized plasmon-exciton state exhibiting strong exciton-plasmon coupling in ZnO/Zn0.85Mg0.15O single quantum-wells capped with arrays of Al nanodiscs. Tuning the quantum-well width and the diameter and pitch of the Al nanodisc arrays facilitates a transition from the weak-coupling regime into the strong coupling regime. Finite-difference time-domain simulations substantiate the localization of the plasmonic quadrupole moment within the ZnO quantum-well layer, resulting in a hybridized plasmon exciton state demonstrating a Rabi splitting of roughly 15 meV in heterostructures that exhibit a prominent plasmon quadrupole mode. The significant tunability offered by quantum-well heterostructures like those discussed here provides a flexible system for controlling exciton plasmon coupling in a device-compatible thin-film architecture.

Lawrie, Benjamin J↗

The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments

The OH stretching vibrational spectrum of water was measured in a wide range of temperatures across the triple point, 269 K < T < 296 K, using Inelastic Neutron Scattering (INS). The hydrogen projected density of states and the proton mean kinetic energy, _OH, were determined for the first time within the framework of a harmonic description of the proton dynamics. We found that in the liquid the value of _OH is nearly constant as a function of T, indicating that quantum effects on the OH stretching frequency are weakly dependent on temperature. In the case of ice, ab initio electronic structure calculations, using non-local van der Waals functionals, provided _OH values in agreement with INS experiments. We also found that the ratio of the stretching ( _OH) to the total ( _exp) kinetic energy, obtained from the present measurements, increases in going from ice, where hydrogen bonding is the strongest, to the liquid at ambient conditions and then to the vapour phase, where hydrogen bonding is the weakest. The same ratio was also derived from the combination of previous deep inelastic neutron scattering data, which does not rely upon the harmonic approximation, and the present measurements. We found that the ratio of stretching to the total kinetic energy shows a minimum in the metastable liquid phase. This finding suggests that the strength of intermolecular interactions increases in the supercooled phase, with respect to that in ice, contrary to the accepted view that supercooled water exhibits weaker hydrogen bonding than ice.

Senesi, Roberto↗

On the separability of the extended molecule: Constructing the best localized molecular orbitals for an organic molecule bridging two model electrodes

Based on a quantum chemical valence formalism that allows the rigorous construction of best-localized molecular orbitals on specific parts of an extended system, we examined the separability of individual components of model systems relevant to the description of electron transport in molecular devices. We started by examining how to construct the maximally localized electronic density at the tip of a realistic model of a gold electrode. By varying the number of gold atoms included in the local region where to project the total electronic density, we quantitatively assess how many molecular orbitals are entirely localized in that region. We then considered a 1,4-benzene-di-thiol molecule connected to two model gold electrodes and examined how to localize the electronic density of the total system in the extended molecule, a fractional entity comprising the organic molecule plus an increasing number of the closest metal atoms. We were able to identify in a rigorous manner the existence of three physically different electronic populations, each one corresponding to a distinct set of molecular orbitals. First, there are those entirely localized in the extended molecule, then there is a second group of those completely distributed in the gold atoms external to that region, and, finally, there are those delocalized over the entire system. This latter group can be associated to the shared electronic population between the extended molecule and the rest of the system. We suggest that the treatment here presented could be useful in the theoretical analysis of the electronic transport in nanodevices whenever the use of localized molecular states are required by the physics of the specific problem, such as in cases of weak coupling and super-exchange limits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue

There are several approximations to the exchange-correlation functional in density-functional theory, which accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal structures. Other approximations are designed to describe potential-related processes, such as charge transfer and photoemission. However, the development of a functional which can serve the two purposes simultaneously is a long-standing challenge. Trying to address it, we employ in the current work the ensemble generalization procedure proposed by Kraisler and Kronik [Phys. Rev. Lett. 110, 126403 (2013)]. Focusing on the prediction of the ionization potential via the highest occupied Kohn-Sham eigenvalue, we examine a variety of exchange-correlation approximations: the local spin-density approximation, semi-local generalized gradient approximations, and global and local hybrid functionals. Results for a test set of 26 diatomic molecules and single atoms are presented. We find that the aforementioned ensemble generalization systematically improves the prediction of the ionization potential, for various systems and exchange-correlation functionals, without compromising the accuracy of total energy-related properties. We specifically examine hybrid functionals. These depend on a parameter controlling the ratio of semi-local to non-local functional components. The ionization potential obtained with ensemble-generalized functionals is found to depend only weakly on the parameter value, contrary to common experience with non-generalized hybrids, thus eliminating one aspect of the so-called “parameter dilemma” of hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rovibrational states of Wigner molecules in spherically symmetric confining potentials

The strong-localization limit of three-dimensional Wigner molecules, in which repulsively interacting particles are confined by a weak spherically symmetric potential, is investigated. An explicit prescription for computation of rovibrational wavefunctions and energies that are asymptotically exact at this limit is presented. The prescription is valid for systems with arbitrary angularly-independent interparticle and confining potentials, including those involving Coulombic and screened (i.e., Yukawa/Debye) interactions. The necessary derivations are greatly simplified by explicit constructions of the Eckart frame and the parity-adapted primitive wavefunctions. The performance of the new formalism is illustrated with the three- and four-electron harmonium atoms at their strong-correlation limits. In particular, the involvement of vibrational modes with the E symmetry is readily pinpointed as the origin of the “anomalous” weak-confinement behavior of the {sup 1}S{sub +} state of the four-electron species that is absent in its {sup 1}D{sub +} companion of the strong-confinement regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of Coulomb collisions on lower hybrid drift waves inside a laboratory reconnection current sheet

We have developed a local, linear theoretical model for lower hybrid drift waves that can be used for plasmas in the weakly collisional regime. Two cases with typical plasma and field parameters for the current sheet of the magnetic reconnection experiment have been studied. For a case with a low electron beta (β e =0.25, high guide field case), the quasi-electrostatic lower hybrid drift wave is unstable, while the electromagnetic lower hybrid drift wave has a positive growth rate for a high-β e case (β e =8.9, low guide field case). For both cases, including the effects of Coulomb collisions reduces the growth rate but collisional impacts on the dispersion and growth rate are limited (≲20%).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

MHD SIMULATIONS OF ACTIVE GALACTIC NUCLEUS JETS IN A DYNAMIC GALAXY CLUSTER MEDIUM

We present a pair of three-dimensional magnetohydrodynamical simulations of intermittent jets from a central active galactic nucleus (AGN) in a galaxy cluster extracted from a high-resolution cosmological simulation. The selected cluster was chosen as an apparently relatively relaxed system, not having undergone a major merger in almost 7 Gyr. Despite this characterization and history, the intracluster medium (ICM) contains quite active 'weather'. We explore the effects of this ICM weather on the morphological evolution of the AGN jets and lobes. The orientation of the jets is different in the two simulations so that they probe different aspects of the ICM structure and dynamics. We find that even for this cluster, which can be characterized as relaxed by an observational standard, the large-scale, bulk ICM motions can significantly distort the jets and lobes. Synthetic X-ray observations of the simulations show that the jets produce complex cavity systems, while synthetic radio observations reveal bending of the jets and lobes similar to wide-angle tail radio sources. The jets are cycled on and off with a 26 Myr period using a 50% duty cycle. This leads to morphological features similar to those in 'double-double' radio galaxies. While the jet and ICM magnetic fields are generally too weak in the simulations to play a major role in the dynamics, Maxwell stresses can still become locally significant.

79 ASTRONOMY AND ASTROPHYSICS↗

COSMIC EVOLUTION OF STAR FORMATION ENHANCEMENT IN CLOSE MAJOR-MERGER GALAXY PAIRS SINCE z = 1

The infrared (IR) emission of 'M {sub *} galaxies' (10{sup 10.4} {<=} M {sub star} {<=} 10{sup 11.0} M {sub Sun }) in galaxy pairs, derived using data obtained in Herschel (PEP/HerMES) and Spitzer (S-COSMOS) surveys, is compared to that of single-disk galaxies in well-matched control samples to study the cosmic evolution of the star formation enhancement induced by galaxy-galaxy interaction. Both the mean IR spectral energy distribution and mean IR luminosity of star-forming galaxies (SFGs) in SFG+SFG (S+S) pairs in the redshift bin of 0.6 < z < 1 are consistent with no star formation enhancement. SFGs in S+S pairs in a lower redshift bin of 0.2 < z < 0.6 show marginal evidence for a weak star formation enhancement. Together with the significant and strong sSFR enhancement shown by SFGs in a local sample of S+S pairs (obtained using previously published Spitzer observations), our results reveal a trend for the star formation enhancement in S+S pairs to decrease with increasing redshift. Between z = 0 and z = 1, this decline of interaction-induced star formation enhancement occurs in parallel with the dramatic increase (by a factor of {approx}10) of the sSFR of single SFGs, both of which can be explained by the higher gas fraction in higher-z disks. SFGs in mixed pairs (S+E pairs) do not show any significant star formation enhancement at any redshift. The difference between SFGs in S+S pairs and in S+E pairs suggests a modulation of the sSFR by the intergalactic medium (IGM) in the dark matter halos hosting these pairs.

79 ASTRONOMY AND ASTROPHYSICS↗

Star formation and substructure in galaxy clusters

We investigate the relationship between star formation (SF) and substructure in a sample of 107 nearby galaxy clusters using data from the Sloan Digital Sky Survey. Several past studies of individual galaxy clusters have suggested that cluster mergers enhance cluster SF, while others find no such relationship. The SF fraction in multi-component clusters (0.228 ± 0.007) is higher than that in single-component clusters (0.175 ± 0.016) for galaxies with M{sub r}{sup 0.1}<−20.5. In both single- and multi-component clusters, the fraction of star-forming galaxies increases with clustercentric distance and decreases with local galaxy number density, and multi-component clusters show a higher SF fraction than single-component clusters at almost all clustercentric distances and local densities. Comparing the SF fraction in individual clusters to several statistical measures of substructure, we find weak, but in most cases significant at greater than 2σ, correlations between substructure and SF fraction. These results could indicate that cluster mergers may cause weak but significant SF enhancement in clusters, or unrelaxed clusters exhibit slightly stronger SF due to their less evolved states relative to relaxed clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

ANISOTROPIC INTERMITTENCY OF MAGNETOHYDRODYNAMIC TURBULENCE

A higher-order multiscale analysis of spatial anisotropy in inertial range magnetohydrodynamic turbulence is presented using measurements from the STEREO spacecraft in fast ambient solar wind. We show for the first time that, when measuring parallel to the local magnetic field direction, the full statistical signature of the magnetic and Elsässer field fluctuations is that of a non-Gaussian globally scale-invariant process. This is distinct from the classic multiexponent statistics observed when the local magnetic field is perpendicular to the flow direction. These observations are interpreted as evidence for the weakness, or absence, of a parallel magnetofluid turbulence energy cascade. As such, these results present strong observational constraints on the statistical nature of intermittency in turbulent plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗

{pi} junction and spontaneous current state in a superfluid Fermi gas

We discuss an idea to realize a spontaneous current in a superfluid Fermi gas. When a polarized Fermi superfluid (N{sub {up_arrow}}>N{sub {down_arrow}}, where N{sub {sigma}} is the number of atoms in the hyperfine state described by pseudospin {sigma}={up_arrow},{down_arrow}) is loaded onto a ring-shaped trap with a weak potential barrier, some excess atoms ({Delta}N=N{sub {up_arrow}}-N{sub {down_arrow}}) are localized around the barrier. As shown in our previous paper [T. Kashimura, S. Tsuchiya, and Y. Ohashi, Phys. Rev. A 82, 033617 (2010)], this polarized potential barrier works as a {pi} junction in the sense that the superfluid order parameter changes its sign across the barrier. Because of this, the phase of the superfluid order parameter outside the junction is shown to be twisted by {pi} along the ring, which naturally leads to a circulating supercurrent. While the ordinary supercurrent state is obtained as a metastable state, this spontaneous current state is shown to be more stable than the case with no current. Our results indicate that localized excess atoms would be useful for the manipulation of the superfluid order parameter in cold Fermi gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling Coupled Chemo-Mechanical Behavior of Randomly Oriented NMC811 Polycrystalline Li-Ion Battery Cathodes

This paper develops a three-dimensional, transient, chemo-mechanical model that predicts the performance of single secondary particle Li-ion battery cathodes. The secondary particles are composed of numerous (approximately 60) randomly oriented single-crystal primary particles. The model incorporates concentration-dependent and anisotropic material properties. As much as possible, electrochemical, transport, and structural properties for crystalline NMC811 (Li x Ni 0.8 Mn 0.1 Co 0.1 O 2 ) are taken from prior publications. Weak Van der Waals bonding between primary particles is modeled empirically using a spring analogy, which enables local primary-particle separations (disintegration) and subsequent reattachments. The model fully couples Li diffusion and the mechanical response. Results include predictions of local Li-concentrations and stresses. High stresses are found near grain boundaries, especially when the lattice orientations are greatly misaligned. Particle separations are characterized in terms of a damage parameter. The model is used to predict the effects of design and operating conditions, including charge/discharge rates, cycling scenarios, and particle sizes.

25 ENERGY STORAGE↗

Air-sea interactions yielding rapid Beaufort Sea ice losses during the 2021 ONR THINICE Pilot Field Campaign

Seasonal sea ice coverage has declined in the Pacific Arctic region. Losses of the ice cover have modified the region’s surface heat and momentum fluxes providing weather systems more direct interaction with the upper ocean. For example, recent cyclones that have passed over these waters have initiated multiple air-sea interactions and have impacted mixed layer depth, wave properties, and sea ice mass budgets due to diabatic and/or advective processes. As a United States Office of Naval Research (ONR) Departmental Research initiative, one key component of the ONR THINICE program was to advance knowledge on Arctic cyclone coupling with the ocean surface, its ice cover, and understand how such coupling can lead to rapid ice loss. Leading up to the primary field campaign in August 2022, a pilot field campaign from 19 August to 13 September 2021 focused in Utqiagvik, Alaska and Longyearbyen, Svalbard was carried out. This period was marked by frequent Arctic cyclones, periods of strong low-level winds, and stints of extreme short-term Beaufort Sea ice area losses. Cyclones traversed these waters much more frequently than usual during this 26-day period, but did not exhibit extreme central pressures indicative of high intensity and impactful storms. Using ERA5 atmospheric reanalysis fields, CERES and AIRS surface flux retrievals, and in situ sensor data collected from ice-tethered profilers and ice mass balance buoys, we highlight air-sea-ice interactions in the Beaufort Sea during and between these cyclones leading up to extreme ice loss events. Our case study analysis is aimed at understanding how Arctic cyclones, including air-sea interactions prompted by their passage over the marginal ice zone, influence the end-of-summer ice conditions and ice loss events. This study provides an example where frequent, yet weak storms drive rather large marginal sea-scale losses albeit with heterogenous sea ice effects at local scales.

Ballinger, Thomas [International Arctic Research C↗