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At least 613 records · Page 34

Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling

We simulate vibrational strong coupling (VSC) and vibrational ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O–H stretch mode of liquid water, the infrared spectrum shows asymmetric Rabi splitting. The lower polariton (LP) may be suppressed or enhanced relative to the upper polariton (UP) depending on the frequency of the cavity mode. Furthermore, although the static properties and the translational diffusion of water are not changed under VSC or V-USC, we do find the modification of the orientational autocorrelation function of H 2 O molecules especially under V-USC, which could play a role in ground-state chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling

Selective vibrational energy transfer between molecules in the liquid phase, a difficult process hampered by weak intermolecular forces, is achieved through polaritons formed by strong coupling between cavity photon modes and donor and acceptor molecules. Using pump-probe and two-dimensional infrared spectroscopy, we found that the excitation of the upper polariton, which is composed mostly of donors, can efficiently relax to the acceptors within ~5 picoseconds. The energy-transfer efficiency can be further enhanced by increasing the cavity lifetime, suggesting that the energy transfer is a polaritonic process. This vibrational energy-transfer pathway opens doors for applications in remote chemistry, sensing mechanisms, and vibrational polariton condensation.

Science & Technology - Other Topics↗

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas

Ion diffusion in atmospheric pressure plasmas is examined and particular attention is paid to the fact that ion–ion interactions can be influenced by strong Coulomb coupling. Three regimes are identified. At low ionization fractions (x i ≲ 10 —6 ), standard weakly correlated ion-neutral interactions set the diffusion rate. At moderate ionization fractions (10 —6 ≲ x i ≲ 10 —2 ) there is a transition from ion-neutral to ion–ion collisions setting the diffusion rate. In this regime, the effect of strong Coulomb coupling in ion–ion collisions is accounted for by applying the mean force kinetic theory. Since both ion-neutral and ion–ion interactions contribute a comparable amount to the total diffusion rate, models (such as particle-in-cell or fluid) must account for both contributions. At high ionization fractions (x i ≳ 10 —2 ), strongly correlated ion–ion collisions dominate and the plasma is heated substantially by a disorder-induced heating (DIH) process associated with strong correlations. The temperature increase due to DIH strongly influences the ion diffusion rate. This effect becomes even more important, and occurs at lower ionization fractions, as the pressure increases above atmospheric pressure. In addition to ion diffusion, DIH affects the neutral gas temperature, therefore influencing the neutral diffusion rate. Model predictions are tested using molecular dynamics simulations, which included a Monte Carlo collision routine to simulate the effect of ion-neutral collisions at the lowest ionization fractions. The model and simulations show good agreement over a broad range of ionization fractions. Importantly, the results provide a model for ion diffusion, on a wide range of ionization fractions and pressures, solely considering the elastic contribution to the diffusion coefficient—as an illustration of how strong Coulomb coupling influences diffusion processes in general.

fast neutral gas heating↗

Light-Front Holographic QCD

The relation between the hadronic short-distance constituent quark and gluon particle limit and the long-range confining domain is yet one of the most challenging aspects of particle physics due to the strong coupling nature of Quantum Chromodynamics, the fundamental theory of the strong interactions. The central question is how one can compute hadronic properties from first principles; i.e., directly from the QCD Lagrangian. The most successful theoretical approach thus far has been to quantize QCD on discrete lattices in Euclidean space-time. Lattice numerical results follow from computation of frame-dependent moments of distributions in Euclidean space and dynamical observables in Minkowski spacetime, such as the time-like hadronic form factors, are not amenable to Euclidean lattice computations. The Dyson-Schwinger methods have led to many important insights, such as the infrared fixed point behavior of the strong coupling constant, but in practice, the analyses are limited to ladder approximation in Landau gauge. Baryon spectroscopy and the excitation dynamics of nucleon resonances encoded in the nucleon transition form factors can provide fundamental insight into the strong-coupling dynamics of QCD. New theoretical tools are thus of primary interest for the interpretation of the results expected at the new mass scale and kinematic regions accessible to the JLab 12 GeV Upgrade Project. The AdS/CFT correspondence between gravity or string theory on a higher-dimensional anti-de Sitter (AdS) space and conformal field theories in physical space-time has led to a semiclassical approximation for strongly-coupled QCD, which provides physical insights into its nonperturbative dynamics. The correspondence is holographic in the sense that it determines a duality between theories in different number of space-time dimensions. This geometric approach leads in fact to a simple analytical and phenomenologically compelling nonperturbative approximation to the full light-front QCD Hamiltonian 'Light-Front Holography'. Light-Front Holography is in fact one of the most remarkable features of the AdS/CFT correspondence. The Hamiltonian equation of motion in the light-front (LF) is frame independent and has a structure similar to eigenmode equations in AdS space. This makes a direct connection of QCD with AdS/CFT methods possible. Remarkably, the AdS equations correspond to the kinetic energy terms of the partons inside a hadron, whereas the interaction terms build confinement and correspond to the truncation of AdS space in an effective dual gravity approximation. One can also study the gauge/gravity duality starting from the bound-state structure of hadrons in QCD quantized in the light-front. The LF Lorentz-invariant Hamiltonian equation for the relativistic bound-state system is P{sub {mu}}P{sup {mu}}|{psi}(P)> = (P{sup +}P{sup -} - P{sub {perpendicular}}{sup 2})|{psi}(P)> = M{sup 2}|{psi}(P)>, P{sup {+-}} = P{sup 0} {+-} P{sup 3}, where the LF time evolution operator P{sup -} is determined canonically from the QCD Lagrangian. To a first semiclassical approximation, where quantum loops and quark masses are not included, this leads to a LF Hamiltonian equation which describes the bound-state dynamics of light hadrons in terms of an invariant impact variable {zeta} which measures the separation of the partons within the hadron at equal light-front time {tau} = x{sup 0} + x{sup 3}. This allows us to identify the holographic variable z in AdS space with an impact variable {zeta}. The resulting Lorentz-invariant Schroedinger equation for general spin incorporates color confinement and is systematically improvable. Light-front holographic methods were originally introduced by matching the electromagnetic current matrix elements in AdS space with the corresponding expression using LF theory in physical space time. It was also shown that one obtains identical holographic mapping using the matrix elements of the energy-momentum tensor by perturbing the AdS metric around its static solution. A gravity dual to QCD is not known, but the mechanisms of confinement can be incorporated in the gauge/gravity correspondence by modifying the AdS geometry in the large infrared (IR) domain z {approx} 1 = {Lambda}{sub QCD}, which also sets the scale of the strong interactions. In this simplified approach we consider the propagation of hadronic modes in a fixed effective gravitational background asymptotic to AdS space, which encodes salient properties of the QCD dual theory, such as the ultraviolet (UV) conformal limit at the AdS boundary, as well as modifications of the background geometry in the large z IR region to describe confinement. The modified theory generates the point-like hard behavior expected from QCD, instead of the soft behavior characteristic of extended objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Attractive Hubbard model: Homogeneous Ginzburg–Landau expansion and disorder

We derive a Ginzburg–Landau (GL) expansion in the disordered attractive Hubbard model within the combined Nozieres–Schmitt-Rink and DMFT+Σ approximation. Restricting ourselves to the homogeneous expansion, we analyze the disorder dependence of GL expansion coefficients for a wide range of attractive potentials U, from the weak BCS coupling region to the strong-coupling limit, where superconductivity is described by Bose–Einstein condensation (BEC) of preformed Cooper pairs. We show that for the a semielliptic “bare” density of states of the conduction band, the disorder influence on the GL coefficients A and B before quadratic and quartic terms of the order parameter, as well as on the specific heat discontinuity at the superconducting transition, is of a universal nature at any strength of the attractive interaction and is related only to the general widening of the conduction band by disorder. In general, disorder growth increases the values of the coefficients A and B, leading either to a suppression of the specific heat discontinuity (in the weak-coupling limit), or to its significant growth (in the strong-coupling region). However, this behavior actually confirms the validity of the generalized Anderson theorem, because the disorder dependence of the superconducting transition temperature T{sub c}, is also controlled only by disorder widening of the conduction band (density of states).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Molecular shear heating and vortex dynamics in thermostatted two dimensional Yukawa liquids

It is well known that two-dimensional macroscale shear flows are susceptible to instabilities leading to macroscale vortical structures. The linear and nonlinear fate of such a macroscale flow in a strongly coupled medium is a fundamental problem. A popular example of a strongly coupled medium is a dusty plasma, often modelled as a Yukawa liquid. Recently, laboratory experiments and molecular dynamics (MD) studies of shear flows in strongly coupled Yukawa liquids indicated the occurrence of strong molecular shear heating, which is found to reduce the coupling strength exponentially leading to the destruction of macroscale vorticity. To understand the vortex dynamics of strongly coupled molecular fluids undergoing macroscale shear flows and molecular shear heating, MD simulation has been performed, which allows the macroscopic vortex dynamics to evolve, while at the same time “removes” the microscopically generated heat without using the velocity degrees of freedom. We demonstrate that by using a configurational thermostat in a novel way, the microscale heat generated by shear flow can be thermostatted out efficiently without compromising the large scale vortex dynamics. In the present work, using MD simulations, a comparative study of shear flow evolution in Yukawa liquids in the presence and absence of molecular or microscopic heating is presented for a prototype shear flow, namely, Kolmogorov flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Interplay between spin-orbit coupling and strong correlation effects: Comparison of the three osmate double perovskites Ba 2 AOsO 6 (A=Na, Ca, Y)

High formal valence Os-based double perovskites are a focus of current interest because they display strong interplay of large spin-orbit coupling and strong electronic correlation. Here we present the electronic and magnetic characteristics of a sequence of three cubic Os based double perovskites Ba 2 AOsO 6 (A=Na, Ca, Y), with formal valences of Os +7 (d 1 ),Os +6 (d 2 ), and Os +5 (d 3 ). For these first principles based calculations we apply an “exact exchange for correlated electrons” functional, with exact exchange applied in a hybrid fashion solely to the Os (5d) states. While Ba 2 NaOsO 6 is a reported ferromagnetic Dirac-Mott insulator studied previously, the other two show antiferromagnetic ordering while all retain the undistorted cubic structure. For comparison purposes we have investigated only the ferromagnetic ordered phase. A metal-insulator transition is predicted to occur upon rotating the direction of magnetization in all three materials, reflecting the central role of spin-orbit coupling in these small gap osmates. Surprises arising from comparing formal charge states with the radial charge densities are discussed. Chemical shielding factors and orbital susceptibilities are provided for comparison with future nuclear magnetic resonance data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effects of Strong Electronic Coupling in Chlorin and Bacteriochlorin Dyads

Achieving tunable, intense near-infrared absorption in molecular architectures with properties suitable for solar light harvesting and biomedical studies is of fundamental interest. Herein, we report the photophysical, redox, and molecular-orbital characteristics of nine hydroporphyrin dyads and associated benchmark monomers that have been designed and synthesized to attain enhanced light harvesting. Each dyad contains two identical hydroporphyrins (chlorin or bacteriochlorin) connected by a linker (ethynyl or butadiynyl) at the macrocycle β-pyrrole (3- or 13-) or meso (15-) positions. The strong electronic communication between constituent chromophores is indicated by the doubling of prominent absorption features, split redox waves, and paired linear combinations of frontier molecular orbitals. Relative to the benchmarks, the chlorin dyads in toluene show substantial bathochromic shifts of the long-wavelength absorption band (17-31 nm), modestly reduced singlet excited-state lifetimes (τ S = 3.6-6.2 ns vs 8.8-12.3 ns), and increased fluorescence quantum yields (Φ f = 0.37-0.57 vs 0.34-0.39). The bacteriochlorin dyads in toluene show significant bathochromic shifts (25-57 nm) and modestly reduced τ S (1.6-3.4 ns vs 3.5-5.3 ns) and Φ f (0.09-0.19 vs 0.17-0.21) values. The τ S and Φ f values for the bacteriochlorin dyads are reduced substantially (up to ~20-fold) in benzonitrile. The quenching is due primarily to the increased S 1 → S o internal conversion that is likely induced by increased contribution of charge-resonance configurations to the S 1 excited state in the polar medium. Lastly, the fundamental insights gained on the physicochemical properties of the strongly coupled hydroporphyrin dyads may aid utilization in solar-energy conversion and photomedical research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generalized Courant-Snyder theory and Kapchinskij-Vladimirskij distribution for high-intensity beams in a coupled transverse focusing lattice

The Courant-Snyder (CS) theory and the Kapchinskij-Vladimirskij (KV) distribution for high-intensity beams in an uncoupled focusing lattice are generalized to the case of coupled transverse dynamics. The envelope function is generalized to an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are noncommutative. In an uncoupled lattice, the KV distribution function, first analyzed in 1959, is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high-intensity beams including self-fields in a self-consistent manner. The KV solution is generalized to high-intensity beams in a coupled transverse lattice using the generalized CS invariant. This solution projects to a rotating, pulsating elliptical beam in transverse configuration space. The fully self-consistent solution reduces the nonlinear Vlasov-Maxwell equations to a nonlinear matrix ordinary differential equation for the envelope matrix, which determines the geometry of the pulsating and rotating beam ellipse. These results provide us with a new theoretical tool to investigate the dynamics of high-intensity beams in a coupled transverse lattice. A strongly coupled lattice, a so-called N-rolling lattice, is studied as an example. It is found that strong coupling does not deteriorate the beam quality. Instead, the coupling induces beam rotation and reduces beam pulsation.

43 PARTICLE ACCELERATORS↗

Generalized Courant-Snyder Theory and Kapchinskij-Vladimirskij Distribution For High-intensity Beams In A Coupled Transverse Focusing Lattice

The Courant-Snyder (CS) theory and the Kapchinskij-Vladimirskij (KV) distribution for high-intensity beams in a uncoupled focusing lattice are generalized to the case of coupled transverse dynamics. The envelope function is generalized to an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are non-commutative. In an uncoupled lattice, the KV distribution function, first analyzed in 1959, is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high-intensity beams including self-fields in a self-consistent manner. The KV solution is generalized to high-intensity beams in a coupled transverse lattice using the generalized CS invariant. This solution projects to a rotating, pulsating elliptical beam in transverse configuration space. The fully self-consistent solution reduces the nonlinear Vlasov-Maxwell equations to a nonlinear matrix ordinary differential equation for the envelope matrix, which determines the geometry of the pulsating and rotating beam ellipse. These results provide us with a new theoretical tool to investigate the dynamics of high-intensity beams in a coupled transverse lattice. A strongly coupled lattice, a so-called N-rolling lattice, is studied as an example. It is found that strong coupling does not deteriorate the beam quality. Instead, the coupling induces beam rotation, and reduces beam pulsation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Analyzing Dynamics of Cooperating Spacecraft

A software library has been developed to enable high-fidelity computational simulation of the dynamics of multiple spacecraft distributed over a region of outer space and acting with a common purpose. All of the modeling capabilities afforded by this software are available independently in other, separate software systems, but have not previously been brought together in a single system. A user can choose among several dynamical models, many high-fidelity environment models, and several numerical-integration schemes. The user can select whether to use models that assume weak coupling between spacecraft, or strong coupling in the case of feedback control or tethering of spacecraft to each other. For weak coupling, spacecraft orbits are propagated independently, and are synchronized in time by controlling the step size of the integration. For strong coupling, the orbits are integrated simultaneously. Among the integration schemes that the user can choose are Runge-Kutta Verner, Prince-Dormand, Adams-Bashforth-Moulton, and Bulirsh- Stoer. Comparisons of performance are included for both the weak- and strongcoupling dynamical models for all of the numerical integrators.

Hughes, Stephen P.↗

Disorder Enhanced Thermalization in Interacting Many-Particle System

We introduce an extension of the non-equilibrium dynamical mean field theory to incorporate the effects of static random disorder in the dynamics of a many-particle system by integrating out different disorder configurations resulting in an effective time-dependent density-density interaction. We use this method to study the non-equilibrium transient dynamics of a system described by the Fermi Anderson-Hubbard model following an interaction and disorder quench. The method recovers the solution of the disorder-free case for which the system exhibits qualitatively distinct dynamical behaviors in the weak-coupling (prethermalization) and strong-coupling regimes (collapse-and-revival oscillations). However, we find that weak random disorder promotes thermalization. In the weak coupling regime, the jump in the quasiparticle weight in the prethermal regime is suppressed by random disorder while in the strong-coupling regime, random disorder reduces the amplitude of the quasiparticle weight oscillations. These results highlight the importance of disorder in the dynamics of realistic many-particle systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of the electron density for an individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closest neighbours reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

potential function↗

Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of electron density for na individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closet neighbors reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

semiconducting single-wall carbon nanotube↗

An exceptional sector for F-theory GUTs

D3-branes are often a necessary ingredient in global compactifications of F-theory. In minimal realizations of flavor hierarchies in F-theory GUT models, suitable fluxes are turned on, which in turn attract D3-branes to the Yukawa points. Of particular importance are ''E-type'' Yukawa points, as they are required to realize a large top quark mass. In this paper we study the worldvolume theory of a D3-brane probing such an E-point. D3-brane probes of isolated exceptional singularities lead to strongly coupled N=2 conformal field theories (CFTs) of the type found by Minahan and Nemeschansky. We show that the local data of an E-point probe theory determine an N=1 deformation of the original N=2 theory which couples this strongly interacting CFT to a free hypermultiplet. Monodromy in the seven-brane configuration translates to a novel class of deformations of the CFT. We study how the probe theory couples to the standard model, determining the most relevant F-term couplings, the effect of the probe on the running of the standard model gauge couplings, as well as possible sources of kinetic mixing with the standard mModel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Self‐consistency tests of large‐scale dynamics parameterizations for single‐column modeling

Abstract Large‐scale dynamics parameterizations are tested numerically in cloud‐resolving simulations, including a new version of the weak‐pressure‐gradient approximation (WPG) introduced by Edman and Romps (2014), the weak‐temperature‐gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self‐consistency tests with each large‐scale dynamics parameterization, in which we compare the result of a cloud‐resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large‐scale convergence. In self‐consistency tests based on radiative‐convective equilibrium (RCE; i.e., no large‐scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self‐consistent, but WPG‐coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self‐consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP‐ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity‐wave resonance.

54 ENVIRONMENTAL SCIENCES↗

Thermalization of Fluorescent Protein Exciton–Polaritons at Room Temperature

Fluorescent proteins (FPs) have recently emerged as a serious contender for realizing ultralow threshold room temperature exciton–polariton condensation and lasing. Here, this contribution investigates the thermalization of FP microcavity exciton–polaritons upon optical pumping under ambient conditions. Polariton cooling is realized using a new FP molecule, called mScarlet, coupled strongly to the optical modes in a Fabry–Pérot cavity. Interestingly, at the threshold excitation energy (fluence) of ≈9 nJ per pulse (15.6 mJ cm –2 ), an effective temperature is observed, T eff ≈ 350 ± 35 K close to the lattice temperature indicative of strongly thermalized exciton–polaritons at equilibrium. This efficient thermalization results from the interplay of radiative pumping facilitated by the energetics of the lower polariton branch and the cavity Q-factor. Direct evidence for dramatic switching from an equilibrium state into a metastable state is observed for the organic cavity polariton device at room temperature via deviation from the Maxwell–Boltzmann statistics at k || = 0 above the threshold. Thermalized polariton gases in organic systems at equilibrium hold substantial promise for designing room temperature polaritonic circuits, switches, and lattices for analog simulation.

36 MATERIALS SCIENCE↗

Quarkonium semiclassical transport in quark-gluon plasma: factorization and quantum correction

We study quarkonium transport in the quark-gluon plasma by using the potential nonrelativistic QCD (pNRQCD) effective field theory and the framework of open quantum systems. We argue that the coupling between quarkonium and the thermal bath is weak using separation of scales, so the initial density matrix of the total system factorizes and the time evolution of the subsystem is Markovian. We derive the semiclassical Boltzmann equation for quarkonium by applying a Wigner transform to the Lindblad equation and carrying out a semiclassical expansion. We resum relevant interactions to all orders in the coupling constant at leading power of the nonrelativistic and multipole expansions. The derivation is valid for both weakly coupled and strongly coupled quark-gluon plasmas. We find reaction rates in the transport equation factorize into a quarkonium dipole transition function and a chromoelectric gluon distribution function. For the differential reaction rate, the definition of the momentum dependent chromoelectric gluon distribution function involves staple-shaped Wilson lines. For the inclusive reaction rate, the Wilson lines collapse into a straight line along the real time axis and the distribution becomes momentum independent. The relation between the two Wilson lines is analogous to the relation between the Wilson lines appearing in the gluon parton distribution function (PDF) and the gluon transverse momentum dependent parton distribution function (TMDPDF). The centrality dependence of the quarkonium nuclear modification factor measured by experiments probes the momentum independent distribution while the transverse momentum dependence and measurements of the azimuthal angular anisotropy may be able to probe the momentum dependent one. We discuss one way to indirectly constrain the quarkonium in-medium real potential by using the factorization formula and lattice calculations. The leading quantum correction to the semiclassical transport equation of quarkonium is also worked out. The study can be easily generalized to quarkonium transport in cold nuclear matter, which is relevant for quarkonium production in eA collisions in the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗