Long, self-assembled molecular ladders by cooperative dynamic covalent reactions
The dynamic covalent self-assembly of peptoid-based oligomers bearing n complementary functional groups yields molecular ladders with n covalent rungs.
Polymer Science↗
SEARCH · Engineering Papers
Results for “GROUP DYNAMICS”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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The mechanism of fluidity improvement of cement slurry by graphene oxide: a study on nanofriction
This study examines the impact of two-sided and one-sided functional group changes of GO on the interface of CSH. It thoroughly investigates the friction dynamics of the CSH–GO interface and how it improves the fluidity of cement paste.
Ji, Xiang↗
Electronic structure and photophysics of a supermolecular iron complex having a long MLCT-state lifetime and panchromatic absorption
Exploiting earth-abundant iron-based metal complexes as high-performance photosensitizers demands long-lived electronically excited metal-to-ligand charge-transfer (MLCT) states, but these species suffer typically from femtosecond timescale charge-transfer (CT)-state quenching by low-lying nonreactive metal-centered (MC) states. Here, we engineer supermolecular Fe(II) chromophores based on the bis(tridentate-ligand)metal(II)-ethyne-(porphinato)zinc(II) conjugated framework, previously shown to give rise to highly delocalized low-lying 3 MLCT states for other Group VIII metal (Ru, Os) complexes. Electronic spectral, potentiometric, and ultrafast pump–probe transient dynamical data demonstrate that a combination of a strong σ-donating tridentate ligand and a (porphinato)zinc(II) moiety with low-lying π*-energy levels, sufficiently destabilize MC states and stabilize supermolecular MLCT states to realize Fe(II) complexes that express 3 MLCT state photophysics reminiscent of their heavy-metal analogs. The resulting Fe(II) chromophore archetype, FeNHCPZn, features a highly polarized CT state having a profoundly extended 3MLCT lifetime (160 ps), 3 MLCT phosphorescence, and ambient environment stability. Density functional and domain-based local pair natural orbital coupled cluster [DLPNO-CCSD(T)] theory reveal triplet-state wavefunction spatial distributions consistent with electronic spectroscopic and excited-state dynamical data, further underscoring the dramatic Fe metal-to-extended ligand CT character of electronically excited FeNHCPZn. This design further prompts intense panchromatic absorptivity via redistributing high-energy absorptive oscillator strength throughout the visible spectral domain, while maintaining a substantial excited-state oxidation potential for wide-ranging photochemistry––highlighted by the ability of FeNHCPZn to photoinject charges into a SnO 2 /FTO electrode in a dye-sensitized solar cell (DSSC) architecture. Concepts enumerated herein afford opportunities for replacing traditional rare-metal–based emitters for solar-energy conversion and photoluminescence applications.
74 ATOMIC AND MOLECULAR PHYSICS↗
MAIN BELT ASTEROIDS WITH WISE/NEOWISE. I. PRELIMINARY ALBEDOS AND DIAMETERS
We present initial results from the Wide-field Infrared Survey Explorer (WISE), a four-band all-sky thermal infrared survey that produces data well suited for measuring the physical properties of asteroids, and the NEOWISE enhancement to the WISE mission allowing for detailed study of solar system objects. Using a NEATM thermal model fitting routine, we compute diameters for over 100,000 Main Belt asteroids from their IR thermal flux, with errors better than 10%. We then incorporate literature values of visible measurements (in the form of the H absolute magnitude) to determine albedos. Using these data we investigate the albedo and diameter distributions of the Main Belt. As observed previously, we find a change in the average albedo when comparing the inner, middle, and outer portions of the Main Belt. We also confirm that the albedo distribution of each region is strongly bimodal. We observe groupings of objects with similar albedos in regions of the Main Belt associated with dynamical breakup families. Asteroid families typically show a characteristic albedo for all members, but there are notable exceptions to this. This paper is the first look at the Main Belt asteroids in the WISE data, and only represents the preliminary, observed raw size, and albedo distributions for the populations considered. These distributions are subject to survey biases inherent to the NEOWISE data set and cannot yet be interpreted as describing the true populations; the debiased size and albedo distributions will be the subject of the next paper in this series.
79 ASTRONOMY AND ASTROPHYSICS↗
Heterojunctions of model CdTe/CdSe mixtures
We report on the strain behavior of compound mixtures of model group II-VI semiconductors. We use the Stillinger-Weber Hamiltonian that we recently introduced, specifically developed to model binary mixtures of group II-VI compounds such as CdTe and CdSe. We also employ molecular dynamics simulations to examine the behavior of thin sheets of material, bilayers of CdTe and CdSe. The lattice mismatch between the two compounds leads to a strong bending of the entire sheet, with about a 0.5 to 1° deflection between neighboring planes. To further analyze bilayer bending, we introduce a simple one-dimensional model and use energy minimization to find the angle of deflection. The analysis is equivalent to a least-squares straight line fit. We consider the effects of bilayers which are asymmetric with respect to the thickness of the CdTe and CdSe parts. We thus learn that the bending can be subdivided into four kinds depending on the compressive/tensile nature of each outer plane of the sheet. We use this approach to directly compare our findings with experimental results on the bending of CdTe/CdSe rods. To reduce the effects of the lattice mismatch we explore diffuse interfaces, where we mix (i.e. alloy) Te and Se, and estimate the strain response.
36 MATERIALS SCIENCE↗
Dynamics of E6 chiral gauge theories
We present exact nonperturbative vacuum solutions to chiral gauge theories based on the gauge group and several matter fermions in the fundamental -dimensional representation. They are obtained when supersymmetric versions are perturbed by small supersymmetry breaking by anomaly mediation. The universality classes obtained are very different from what can be conjectured by the tumbling hypothesis. In particular, the case with three may have an unbroken SU(3) symmetry with massless composite fermions in of SU(3). For this case, we employed numerical techniques to obtain the exact ground state.
Goh, Andrew↗
Nonequilibrium renormalization group fixed points of the quantum clock chain and the quantum Potts chain
In this work, we derive an exact renormalization group recursion relation for the Loschmidt amplitude of the quantum Q-state clock model and the quantum Q-state Potts model in one dimension. The renormalization group flow is discussed in detail. The fixed points of the renormalization group flow are found to be complex in general. These fixed points control the dynamical phases of the two models, giving rise to nonanalyticities in its Loschmidt rate function, for both the pure and the disordered system. For the quench protocols studied, dynamical quantum phase transitions are found to occur in the clock model for all Qs considered, while in the Potts model, they only occur when Q < 4 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Lattice dynamics and elasticity in thermoelectric Mg 2 Si 1 - x Sn x
Lattice dynamics and elastic constants in Mg 2 Si 1-x Sn x were investigated using resonant ultrasound spectroscopy, Mossbauer spectroscopy, nuclear inelastic scattering, and inelastic x-ray scattering. Increasing the Sn content x results in smaller elastic constants, lower Sn specific Debye temperature, lower speed of sound, and a softening of acoustic Sn specific phonons. However, close to band convergence at about x = 0.6, the shear modulus is well below the expected value, which suggests a pronounced connection between band convergence and lattice dynamics in this system. Based on the determined speed of sound and average phonon group velocity, the importance of optical phonons for lattice thermal conductivity is discussed, as the significant reduction in both velocities would yield an implausibly low lattice thermal conductivity of only about 60% of the experimental value. Sn specific thermodynamic quantities calculated from the Sn specific density of phonon states substantiate the general softening of lattice vibrations upon substitution of Si by Sn. A major contribution to the vibrational entropy is thus due to Sn specific vibrational modes. The generalized density of phonon states in Mg 2 Si 1-x Sn x derived from inelastic x-ray scattering for one composition shows that vibrational modes related to lightweight Mg and Si set in above 12.5 meV, whereas Sn specific modes are concentrated around 11 meV.
36 MATERIALS SCIENCE↗
Improved Particle Swarm Algorithm Using Rubik’s Cube Topology for Bilevel Building Energy Transaction
Following the rapid growth of distributed energy resources (e.g., renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as reducing power loss and stabilizing the main power grid. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. Additionally, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush–Kuhn–Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence-based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubik’s Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubik’s Cube topology-based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology-based PSO and its scalability on larger scale applications.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
New Dualities in Supersymmetric Chiral Gauge Theories
We analyze the phase structure of supersymmetric chiral gauge theories with gauge group SU(N), an antisymmetric, and F {le} N + 3 flavors, in the presence of a cubic superpotential. When F = N + 3 the theory flows to a superconformal fixed point in the infrared, and new dual descriptions of this theory are uncovered. The theory with odd N admits a self-dual magnetic description. For general N, we find an infinite family of magnetic dual descriptions, characterized by arbitrarily large gauge groups and additional classical global symmetries that are truncated by nonperturbative effects. The infrared dynamics of these theories are analyzed using a-maximization, which supports the claim that all these theories flow to the same superconformal fixed point. A very rich phase structure is found when the number of flavors is reduced below N + 3, including a new self-dual point, transitions from conformal to confining, and a nonperturbative instability for F {le} N. We also give examples of chiral theories with antisymmetrics that have nonchiral duals.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Meeting Report: User Workshop on High-Power Lasers at the Linac Coherent Light Source
A two-day international workshop on the physics and integration of high-power lasers with the Linac Coherent Light Source was held in Stanford, USA, on October 1-2, 2013. The workshop was co-organized by UC Berkeley, Lawrence Berkeley, Lawrence Livermore and SLAC National Accelerator Laboratories. More than 150 scientists, including 30 students and postdocs who are working in high-intensity laser-matter interactions, fusion research, and dynamic high-pressure science came together from North America, Europe and Asia. The group discussed the most promising and important new physics experiments that will be enabled by the unique combination of high-power lasers with the world-class LCLS freeelectron laser X-ray beam.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
High energy x-ray and neutron studies of disordered energy-related materials at extreme conditions
The fundamental scientific accomplishments are: (1) advances in a general description of the liquid state by employing structural models constrained by measurements to interpret experimental results and extend them to liquids in general, with special emphasis on (2) The structure of the high-temperature crystal and molten UO 2 and 3) water. Specifically, samples of UO 2 and water were probed using high-energy x-rays at the Advanced Photon Source. The high Z of UO 2 , and the 2-3mm diameter droplet shape of the molten sample, means that >100keV X-rays are required to minimize absorption and multiple scattering, which can distort the measured structure factor. A high flux of x-rays is also required to obtain sufficient statistical accuracy in short (a few seconds) measurement times. The scattered x-ray data were analyzed and pair distribution functions, extracted that characterize the local and long-range atomic structure of the material. The measurements of the hot UO 2 solid show a substantial increase in oxygen disorder and, upon melting, the average U-O coordination was found to decrease from 8 to 6.7±0.5. The research incorporated development of diffraction techniques, sample environment optimization and state-of-the-art simulation techniques. The symbiotic nature of the advances in simulation and experiment allowed for a more focused and informed development of future experiments, effective use of expensive beam time and generated new research agendas for the growing number of research groups, within the US and internationally, that focus on the structure of liquids. Molecular dynamics (MD) provided detailed information when combined with high-quality XN data including addressing key issues in liquids; the relationship between cooling path, structure and fictive temperature, and the trade-offs between network over connectedness in liquids containing low-coordination cations.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
High-Octane Mid-Level Ethanol Blend Market Assessment
The United States government has been promoting increased use of biofuels, including ethanol from non-food feedstocks, through policies contained in the Energy Independence and Security Act of 2007. The objective is to enhance energy security, reduce greenhouse gas (GHG) emissions, and provide economic benefits. However, the United States has reached the ethanol blend wall, where more ethanol is produced domestically than can be blended into standard gasoline. Nearly all ethanol is blended at 10 volume percent (vol%) in gasoline. At the same time, the introduction of more stringent standards for fuel economy and GHG tailpipe emissions is driving research to increase the efficiency of spark ignition (SI) engines. Advanced strategies for increasing SI engine efficiency are enabled by higher octane number (more highly knock-resistant) fuels. Ethanol has a research octane number (RON) of 109, compared to typical U.S. regular gasoline at 91-93. Accordingly, high RON ethanol blends containing 20 vol% to 40 vol% ethanol are being extensively studied as fuels that enable design of more efficient engines. These blends are referred to as high-octane fuel (HOF) in this report. HOF could enable dramatic growth in the U.S. ethanol industry, with consequent energy security and GHG emission benefits, while also supporting introduction of more efficient vehicles. HOF could provide the additional ethanol demand necessary for more widespread deployment of cellulosic ethanol. However, the potential of HOF can be realized only if it is adopted by the motor fuel marketplace. This study assesses the feasibility, economics, and logistics of this adoption by the four required participants--drivers, vehicle manufacturers, fuel retailers, and fuel producers. It first assesses the benefits that could motivate these participants to adopt HOF. Then it focuses on the drawbacks and barriers that these participants could face when adopting HOF and proposes strategies--including incentives and policies--to curtail these barriers. These curtailment strategies are grouped into scenarios that are then modeled to investigate their feasibility and explore the dynamics involved in HOF deployment. This report does not advocate for or against incentives or policies, but presents simulations of their effects.
09 BIOMASS FUELS↗
Lie groups of variable cross-section channel flow
This paper considers Lie groups of scaling transformations for the system of equations governing inviscid, compressible, quasi-one dimensional (quasi-1D) fluid flow in channels with variable cross-section. We determine the coupling between the admissibility of the group transformations and the equation of state (EOS) model used to close the system as well as the spatial and temporal dependence of the channel cross-section. The results presented extend prior group analysis performed in Ovsiannikov and Boyd et al. on the equations of gas dynamics for 1D flow. In the context of channel flow, the analysis in Ovsiannikov and Boyd et al. is only applicable for a very limited scope of channels, namely for channels possessing planar, cylindrical and spherical symmetry where the flow is truly 1D. To illustrate the extension achieved using the quasi-1D model, we consider the classical Noh problem set up in a channel with a variable area cross-section. First, a new set of canonical variables are derived using the admissible scaling transformations. Then, by re-expressing the governing equations of motion in terms of the new variables, a solvable system of ordinary differential equations (ODEs) is acquired. The resulting explicit solutions of the problem extend the previous results of Ramsey et al. to solutions of the Noh problem for quasi-1D flow.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Effects of Dimethylamino Functional Group Substitution on the Physical, Structural and Radiolytic Properties of Pyridinium Ionic Liquids
A diverse range of 4-dimethylaminopyridinium (DMAP) bis(trifluoromethylsulfonyl)-amide ionic liquids with specific functionalities (alkyl, alkoxy, hydroxyalkyl and benzyl) were designed, characterized and compared with their pyridinium analogs in terms of their physical and radiolytic properties. The influence of the dimethylamino group on ionic liquid structure was investigated by X-ray diffraction and molecular dynamics simulations. The influence of the electron-donating ability of the dimethylamino-substituted cation is evident in the differences in the electronic density of states between the DMAP and pyridinium ILs. This leads to substantial changes in the radical transients observed in pulse radiolysis of the neat ILs. It was found that the DMAP salts were higher melting, more viscous and less conducting than their pyridinium analogs. However, the DMAP salts exhibited higher thermal stabilities and could therefore be useful for high-temperature applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
PROBING THE OUTSKIRTS OF THE EARLY-STAGE GALAXY CLUSTER MERGER A1750
We present results from recent Suzaku and Chandra X-ray and Multiple Mirrior Telescope optical observations of the strongly merging “double cluster” A1750 out to its virial radius, both along and perpendicular to a putative large-scale structure filament. Some previous studies of individual clusters have found evidence for ICM entropy profiles that flatten at large cluster radii, as compared with the self-similar prediction based on purely gravitational models of hierarchical cluster formation, and gas fractions that rise above the mean cosmic value. Weakening accretion shocks and the presence of unresolved cool gas clumps, both of which are expected to correlate with large-scale structure filaments, have been invoked to explain these results. In the outskirts of A1750, we find entropy profiles that are consistent with self-similar expectations, and gas fractions that are consistent with the mean cosmic value, both along and perpendicular to the putative large-scale filament. Thus, we find no evidence for gas clumping in the outskirts of A1750, in either direction. This may indicate that gas clumping is less common in lower temperature (kT ≈ 4 keV), less massive systems, consistent with some (but not all) previous studies of low-mass clusters and groups. Cluster mass may, therefore, play a more important role in gas clumping than dynamical state. Finally, we find evidence for diffuse, cool (<1 keV) gas at large cluster radii (R{sub 200}) along the filament, which is consistent with the expected properties of the denser, hotter phase of the warm–hot intergalactic medium.
79 ASTRONOMY AND ASTROPHYSICS↗
Catalogs of compact groups of galaxies from the enhanced SDSS DR12
We apply a friends-of-friends algorithm to an enhanced SDSS DR12 spectroscopic catalog, including redshift from the literature to construct a catalog of 1588 N⩾3 compact groups of galaxies containing 5178 member galaxies and covering the redshift range 0.01 < z < 0.19. This catalog contains 18 times as many systems and reaches 3 times the depth of the similar catalog of Barton et al. We construct catalogs from both magnitude-limited and volume-limited galaxy samples. Like Barton et al. we omit the frequently applied isolation criterion in the compact group selection algorithm. Thus the groups selected by fixed projected spatial and rest-frame line-of-sight velocity separation produce a catalog of groups with a redshift-independent median size. In contrast to previous catalogs, the enhanced SDSS DR12 catalog (including galaxies with r < 14.5) includes many systems with z ≲ 0.05. The volume-limited samples are unique to this study. The compact group candidates in these samples have a median stellar mass independent of redshift. Groups with velocity dispersion ≲100 km s{sup −1} show abundant evidence for ongoing dynamical interactions among the members. The number density of the volume-limited catalogs agrees with previous catalogs at the lowest redshifts but decreases as the redshift increases. The SDSS fiber placement constraints limit the catalog’s completeness. In spite of this issue, the volume-limited catalogs provide a promising basis for detailed spatially resolved probes of the impact of galaxy–galaxy interactions within similar dense systems over a broad redshift range.
79 ASTRONOMY AND ASTROPHYSICS↗
The Mira-Titan Universe. III. Emulation of the Halo Mass Function
We construct an emulator for the halo mass function over group and cluster mass scales for a range of cosmologies, including the effects of dynamical dark energy and massive neutrinos. The emulator is based on the recently completed Mira-Titan Universe suite of cosmological N-body simulations. The main set of simulations spans 111 cosmological models with 2.1 Gpc boxes. We extract halo catalogs in the redshift range z = [0.0, 2.0] and for masses M-200c >= 10(13)M(circle dot)/h. The emulator covers an eight-dimensional hypercube spanned by {Omega(m)h(2), Omega(b)h(2), Omega(nu)h(2), sigma(8), h, n(s), w(0), w(a)}; spatial flatness is assumed. We obtain smooth halo mass functions by fitting piecewise second-order polynomials to the halo catalogs and employ Gaussian process regression to construct the emulator while keeping track of the statistical noise in the input halo catalogs and uncertainties in the regression process. For redshifts z less than or similar to 1, the typical emulator precision is better than 2% for 10(13)-10(14)M(circle dot)/h and <10<^> M similar or equal to 101(circle dot)(54)/h. For comparison, fitting functions using the traditional universal form for the halo mass function can be biased at up to 30% at M similar or equal to 10(144)M(circle dot)/h for z = 0. Our emulator is publicly available at https://github.com/SebastianBocquet/MiraTitanHMFemulator.
cosmology: theory↗