Summary Report of the Group on Single-Particle Nonlinear Dynamics
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Chao, A.↗
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Window Glasses: State and Prospects
Analysis and generalization of the results of investigations devoted to the improvement of optical properties have been carried out, and descriptions of a structure and a reaction mechanism of available and promising window glasses with solar radiation are presented. All devices are divided into groups with static constant and dynamic regulated spectral characteristics. The group of static glasses includes heat-protective and spectrally selective glasses with low-emissivity coatings and infrared filters with dispersed plasmonic nanoparticles. Electrochromic glasses, nanostructured dynamic infrared filters, and glasses with separated regulation of the transmission of visible-light and near-infrared radiation are dynamic devices. It is noted that the use of mesoporous films made of plasmonic nanoparticles open up especially wide possibilities. Their application allows one to realize a dynamic separated regulation of the transmission of visible light and nearinfrared radiation in which, under the gradual increase in the electric potential on the glass, mechanisms of plasmon and polaron reduction of solar radiation gradually change the glass’ condition from light warm to light cold and then to dark cold consecutively.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A Type II Hamiltonian Variational Principle and Adjoint Systems for Lie Groups
We present a novel Type II variational principle on the cotangent bundle of a Lie group which enforces Type II boundary conditions, i.e., fixed initial position and final momentum. In general, such Type II variational principles are only globally defined on vector spaces or locally defined on general manifolds; however, by left translation, we are able to define this variational principle globally on cotangent bundles of Lie groups. Type II boundary conditions are particularly important for adjoint sensitivity analysis, which is our motivating application. As such, we additionally discuss adjoint systems on Lie groups, their properties, and how they can be used to solve optimization problems subject to dynamics on Lie groups.
97 MATHEMATICS AND COMPUTING↗
Vibrations of blades and bladed disk assemblies; Proceedings of the Tenth Biennial Conference on Mechanical Vibration and Noise, Cincinnati, OH, September 10-13, 1985
The papers presented in this volume provide an overview of recent theoretical and analytical research in bladed disk assemblies, with particular attention given to forced response, mistuning, and damping. Specific topics discussed include the response of mistuned bladed disk assemblies; forced response analysis of an aerodynamically detuned supersonic turbomachine rotor; dynamic analysis of blade groups using component mode synthesis; and pendulum dynamic vibration absorbers for reducing blade vibration in industrial fans.
Kielb, R. E.↗
Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin
Several class-A G protein-coupled receptor (GPCR) proteins act as constitutive phospholipid scramblases catalyzing the transbilayer translocation of >10,000 phospholipids per second when reconstituted into synthetic vesicles. To address the molecular mechanism by which these proteins facilitate rapid lipid scrambling, we carried out large-scale ensemble atomistic molecular dynamics simulations of the opsin GPCR. We report here that, in the process of scrambling, lipid head groups traverse a dynamically revealed hydrophilic pathway in the region between transmembrane helices 6 and 7 of the protein while their hydrophobic tails remain in the bilayer environment. We present quantitative kinetic models of the translocation process based on Markov State Model analysis. As key residues on the lipid translocation pathway are conserved within the class-A GPCR family, our results illuminate unique aspects of GPCR structure and dynamics while providing a rigorous basis for the design of variants of these proteins with defined scramblase activity.
59 BASIC BIOLOGICAL SCIENCES↗
PSI-Center Final Progress Report
This is the Final Progress Report of the Plasma Science and Innovation Center (PSI-Center) covering March 2014 through February 2017. The Center has accomplished a great deal during this period. The PSI-Center is organized into four groups: Edge and Dynamic Neutrals; Transport and Kinetic Effects; Equilibrium, Stability, and Kinetic Effects in 3D Topologies; and Interface for Validation. Each group has made good progress and the results from each group are given in detail.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Network of networks: Time series clustering of AmeriFlux sites
Environmental observation networks, such as AmeriFlux, are foundational for monitoring ecosystem response to climate change, management practices, and natural disturbances; however, their effectiveness depends on their representativeness for the regions or continents. We proposed an empirical, time series approach to quantify the similarity of ecosystem fluxes across AmeriFlux sites. We extracted the diel and seasonal characteristics (i.e., amplitudes, phases) from carbon dioxide, water vapor, energy, and momentum fluxes, which reflect the effects of climate, plant phenology, and ecophysiology on the observations, and explored the potential aggregations of AmeriFlux sites through hierarchical clustering. While net radiation and temperature showed latitudinal clustering as expected, flux variables revealed a more uneven clustering with many small (number of sites < 5), unique groups and a few large (> 100) to intermediate (15–70) groups, highlighting the significant ecological regulations of ecosystem fluxes. Many identified unique groups were from under-sampled ecoregions and biome types of the International Geosphere-Biosphere Programme (IGBP), with distinct flux dynamics compared to the rest of the network. At the finer spatial scale, local topography, disturbance, management, edaphic, and hydrological regimes further enlarge the difference in flux dynamics within the groups. Nonetheless, our clustering approach is a data-driven method to interpret the AmeriFlux network, informing future cross-site syntheses, upscaling, and model-data benchmarking research. Finally, we highlighted the unique and underrepresented sites in the AmeriFlux network, which were found mainly in Hawaii and Latin America, mountains, and at under-sampled IGBP types (e.g., urban, open water), motivating the incorporation of new/unregistered sites from these groups.
54 ENVIRONMENTAL SCIENCES↗
Velocity dispersion and dynamical masses for 388 galaxy clusters and groups
The second catalogue of Planck Sunyaev-Zeldovich (SZ) sources, hereafter PSZ2, represents the largest galaxy cluster sample selected by means of their SZ signature in a full-sky survey. For this work, using telescopes at the Canary Island observatories, we conducted the long-term observational program 128- MULTIPLE-16/15B (hereafter LP15), a large and complete optical follow-up campaign of all the unidentified PSZ2 sources in the northern sky, with declinations above –15° and no correspondence in the first Planck catalogue PSZ1. This paper is the third and last in the series of LP15 results, after Streblyanska et al. (2019, A&A, 628, A13) and Aguado-Barahona et al. (2019, A&A, 631, A148), and presents all the spectroscopic observations of the full program. We complement these LP15 spectroscopic results with Sloan Digital Sky Survey archival data and other observations from a previous program (ITP13-08), and present a catalogue of 388 clusters and groups of galaxies including estimates of their velocity dispersion. The majority of them (356) are optical counterparts of PSZ2 sources. A subset of 297 of those clusters are used to construct the M SZ – M dyn scaling relation based on the estimated SZ mass from Planck measurements and our dynamical mass estimates. We discuss and correct for different statistical and physical biases in the estimation of the masses, such as the Eddington bias when estimating M SZ and the aperture and the number of galaxies used to calculate M dyn . The SZ-to-dynamical mass ratio for those 297 PSZ2 clusters is (1 – B) = 0.80 ± 0.04 (stat) ± 0.05 (sys), with only marginal evidence for a possible mass dependence for this factor. Our value is consistent with previous results in the literature, but is associated with a significantly smaller uncertainty due to the use of the largest sample size for this type of study.
79 ASTRONOMY AND ASTROPHYSICS↗
Group implicit concurrent algorithms in nonlinear structural dynamics
During the 70's and 80's, considerable effort was devoted to developing efficient and reliable time stepping procedures for transient structural analysis. Mathematically, the equations governing this type of problems are generally stiff, i.e., they exhibit a wide spectrum in the linear range. The algorithms best suited to this type of applications are those which accurately integrate the low frequency content of the response without necessitating the resolution of the high frequency modes. This means that the algorithms must be unconditionally stable, which in turn rules out explicit integration. The most exciting possibility in the algorithms development area in recent years has been the advent of parallel computers with multiprocessing capabilities. So, this work is mainly concerned with the development of parallel algorithms in the area of structural dynamics. A primary objective is to devise unconditionally stable and accurate time stepping procedures which lend themselves to an efficient implementation in concurrent machines. Some features of the new computer architecture are summarized. A brief survey of current efforts in the area is presented. A new class of concurrent procedures, or Group Implicit algorithms is introduced and analyzed. The numerical simulation shows that GI algorithms hold considerable promise for application in coarse grain as well as medium grain parallel computers.
Ortiz, M.↗
Theoretical study of vibrational energy transfer of free OH groups at the water-air interface
Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays a much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Col-OSSOS: z-Band Photometry Reveals Three Distinct TNO Surface Types
Several different classes of trans-Neptunian objects (TNOs) have been identified based on their optical and near-infrared colors. As part of the Colours of the Outer Solar System Origins Survey (Col-OSSOS), we have obtained g-, r-, and z-band photometry of 26 TNOs using Subaru and Gemini Observatories. Previous color surveys have not utilized z-band reflectance, and the inclusion of this band reveals significant surface reflectance variations between sub-populations. The colors of TNOs in g − r and r − z show obvious structure, and appear consistent with the previously measured bi-modality in g − r. The distribution of colors of the two dynamically excited surface types can be modeled using the two-component mixing models from Fraser and Brown. With the combination of g − r and r − z, the dynamically excited classes can be separated cleanly into red and neutral surface classes. In g − r and r − z, the two dynamically excited surface groups are also clearly distinct from the cold classical TNO surfaces, which are red, with g−r≳0.85 and r − z ≲ 0.6, while all dynamically excited objects with similar g − r colors exhibit redder r − z colors. The z-band photometry makes it possible for the first time to differentiate the red excited TNO surfaces from the red cold classical TNO surfaces. The discovery of different r − z colors for these cold classical TNOs makes it possible to search for cold classical surfaces in other regions of the Kuiper Belt and to completely separate cold classical TNOs from the dynamically excited population, which overlaps in orbital parameter space.
79 ASTRONOMY AND ASTROPHYSICS↗
Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights
Small metal-rich semiconducting quantum dots (QDs) are promising for solid-state lighting and single-photon emission due to their highly tunable yet narrow emission line widths. Nonetheless, the anionic ligands commonly employed to passivate these QDs exert a substantial influence on the optoelectronic characteristics, primarily owing to strong electron–phonon interactions. In this work, we combine time-domain density functional theory and nonadiabatic molecular dynamics to investigate the excited charge carrier dynamics of Cd 28 Se 17 X 22 QDs (X = HCOO – , OH – , Cl – , and SH – ) at ambient conditions. These chemically distinct but regularly used molecular groups influence the dynamic surface-ligand interfacial interactions in Cd-rich QDs, drastically modifying their vibrational characteristics. The strong electron–phonon coupling leads to substantial transient variations at the band edge states. The strength of these interactions closely depends on the physicochemical characteristics of passivating ligands. Consequently, the ligands largely control the nonradiative recombination rates and emission characteristics in these QDs. Our simulations indicate that Cd 28 Se 17 (OH) 22 has the fastest nonradiative recombination rate due to the strongest electron–phonon interactions. Conversely, QDs passivated with thiolate or chloride exhibit considerably longer carrier lifetimes and suppressed nonradiative processes. The ligand-controlled electron–phonon interactions further give rise to the broadest and narrowest intrinsic optical line widths for OH and Cl-passivated single QDs, respectively. Finally, obtained computational insights lay the groundwork for designing appropriate passivating ligands on metal-rich QDs, making them suitable for a wide range of applications, from blue LEDs to quantum emitters.
36 MATERIALS SCIENCE↗
A dynamically driven, universal thermal profile of galaxy groups and clusters
Large scale structures such as groups and clusters of galaxies show a universal, nearly linear entropy radial profile K(r). Using deprojected 16 clusters and 12 groups from the literature, we find that K∝r{sup 0.96±0.01}, consistent with the mean power-law index (0.9–1.1) of previous studies. A similarly good fit is given by a τ∝r{sup 0.72±0.01} ratio between cooling and free-fall times. Both profiles slightly flatten at small radii, as τ becomes of order unity. The entropy profile is usually attributed to self-similar shock accretion (shown to be inconsistent with the data), to non-standard heat conduction, or to turbulent heating. We argue that a dynamical mechanism is needed to sustain such a universal profile, oblivious to the temperature peak at the edge of the core and to the virial shock at the outskirts, and robust to the presence of ongoing cooling, merger, and active galactic nucleus activity. In particular, we show that such a profile can be naturally obtained in a spiral flow, which is likely to underlie most galaxy aggregates according to the ubiquitous spiral patterns and cold fronts observed. Generalizing a two-phase spiral flow model out to the virial radius surprisingly reproduces the thermal profile. A generalized Schwarzschild criterion indicates that observed spiral patterns must involve a convective layer, which may regulate the thermal profile.
79 ASTRONOMY AND ASTROPHYSICS↗
A composite Higgs with a heavy composite axion
We consider the strong dynamics associated with a composite Higgs model that simultaneously produces dynamical axions and solves the strong CP problem. The strong dynamics arises from a new Sp or SU(4) hypercolor gauge group containing QCD colored hyperfermions that confines at a high scale. The hypercolor global symmetry is weakly gauged by the Standard Model electroweak gauge group and an enlarged color group, SU(N + 3) × SU(N)'. When hyperfermion condensates form, they not only lead to an SU(5)/SO(5) composite Higgs model but also spontaneously break the enlarged color group to SU(3) c × SU(N) D . At lower energies, the SU(N) D group confines, producing two dynamical axions that eliminates all CP violation. Furthermore, small instantons from the SU(N)' group can enhance the axion mass, giving rise to TeV scale axion masses that can be detected at collider experiments. Our model provides a way to unify the composite Higgs with dynamical axions, without introducing new elementary scalar fields, while also extending the range of axion masses that addresses the strong CP problem.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Distributions of methyl group rotational barriers in polycrystalline organic solids
We bring together solid state {sup 1}H spin-lattice relaxation rate measurements, scanning electron microscopy, single crystal X-ray diffraction, and electronic structure calculations for two methyl substituted organic compounds to investigate methyl group (CH{sub 3}) rotational dynamics in the solid state. Methyl group rotational barrier heights are computed using electronic structure calculations, both in isolated molecules and in molecular clusters mimicking a perfect single crystal environment. The calculations are performed on suitable clusters built from the X-ray diffraction studies. These calculations allow for an estimate of the intramolecular and the intermolecular contributions to the barrier heights. The {sup 1}H relaxation measurements, on the other hand, are performed with polycrystalline samples which have been investigated with scanning electron microscopy. The {sup 1}H relaxation measurements are best fitted with a distribution of activation energies for methyl group rotation and we propose, based on the scanning electron microscopy images, that this distribution arises from molecules near crystallite surfaces or near other crystal imperfections (vacancies, dislocations, etc.). An activation energy characterizing this distribution is compared with a barrier height determined from the electronic structure calculations and a consistent model for methyl group rotation is developed. The compounds are 1,6-dimethylphenanthrene and 1,8-dimethylphenanthrene and the methyl group barriers being discussed and compared are in the 2–12 kJ mol{sup −1} range.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A stochastic reorganizational bath model for electronic energy transfer
Environmentally induced fluctuations of the optical gap play a crucial role in electronic energy transfer dynamics. One of the simplest approaches to incorporate such fluctuations in energy transfer dynamics is the well known Haken-Strobl-Reineker (HSR) model, in which the energy-gap fluctuation is approximated as white noise. Recently, several groups have employed molecular dynamics simulations and excited-state calculations in conjunction to account for excitation energies’ thermal fluctuations. On the other hand, since the original work of HSR, many groups have employed stochastic models to simulate the same transfer dynamics. Here, we discuss a rigorous connection between the stochastic and the atomistic bath models. If the phonon bath is treated classically, time evolution of the exciton-phonon system can be described by Ehrenfest dynamics. To establish the relationship between the stochastic and atomistic bath models, we employ a projection operator technique to derive the generalized Langevin equations for the energy-gap fluctuations. The stochastic bath model can be obtained as an approximation of the atomistic Ehrenfest equations via the generalized Langevin approach. Based on this connection, we propose a novel scheme to take account of reorganization effects within the framework of stochastic models. The proposed scheme provides a better description of the population dynamics especially in the regime of strong exciton-phonon coupling. Finally, we discuss the effect of the bath reorganization in the absorption and fluorescence spectra of ideal J-aggregates in terms of the Stokes shifts. We find a simple expression that relates the reorganization contribution to the Stokes shifts – the reorganization shift – to the ideal or non-ideal exciton delocalization in a J-aggregate. The reorganization shift can be described by three parameters: the monomer reorganization energy, the relaxation time of the optical gap, and the exciton delocalization length. This simple relationship allows one to understand the physical origin of the Stokes shifts in molecular aggregates.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fabrication and Assembly of Robust, Water-Soluble Molecular Interconnects via Encoded Hybridization (Final Report)
The major goals of this project include: i) the synthesis of sequence-specific oligo(peptoid)s bearing dynamic covalent pendant groups (i.e., amine, aldehyde boronic acid, and catechol) and characterization of the selective hybridization between these oligomers, where amines will reversibly interact with aldehydes and boronic acids with catechols; ii) the synthesis of dynamic covalent-bearing, trialkylsilane-protected 1,3- and 1,4-ethynyl phenylhalide monomers and their subsequent sequence-specific coupling via sequential Sonogashira ligation and fluoride-mediated silyl deprotection reactions to afford pi-conjugated oligo(phenylene-ethynylene)s; iii) templated, semi-conservative replication of dynamic covalent oligomers; and iv) characterization of the dynamic covalent hybridization of oligo(phenylene-ethynylene)s and the assembly of these oligomers into complex nanostructures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The NUV–r versus M{sub r} plane as a tracer of early-type galaxy evolution in the USGC U376 and LGG 225 groups
With the aim of tracing back the evolution of galaxies in nearby groups, we use smooth particle hydrodynamical (SPH) simulations with chemo-photometric implementation. Here, we focus on the evolution of the early-type members (Es and S0s; ETGs hereafter) in two groups, USGC U376 and LGG 225, both in the Leo cloud. We use the near-UV (NUV)-optical rest-frame NUV–r versus M{sub r} color-magnitude diagram to follow their evolution, from the blue cloud (BC) to the red sequence (RS), through the green valley (GV). ETGs brighter than M{sub r} = –21 mag are older than 13 Gyr and spend up to 10 Gyr of their overall evolutionary time in the BC before they reach the RS, migrating through the GV. Fainter ETGs are younger, ≈2 Gyr on average, and evolve for about 7-8 Gyr along the BC. The turn-off occurs at z ≈ 0.3-0.4. Therefore, these ETGs spend up to 3-5 Gyr crossing the GV; UGC 06324, the faintest ETG in the sample, still is in the GV. The mechanism driving their evolution is gravitational, due to merging and/or interaction. Our SPH simulations suggest that ETG members of these groups evolved toward the RS before and during the group collapse phase. This result is consistent with the dynamical analysis of both groups showing that they are not yet virialized.
79 ASTRONOMY AND ASTROPHYSICS↗