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At least 1,405 records · Page 78

Thermal evolution of neutron stars with internal frictional heating

It has been suggested that the frictional interaction of neutron superfluids with normal matter in the inner crust of neutron stars dissipates rotational energy of superfluids and generates heat. Incorporating a general formula of internal heating into the detailed numerical codes of thermal evolution, we examine the effects of the internal heating on thermal evolution of neutron stars. We find that when a very stiff equation of state is used, it takes as long as about 2 x 10 exp 4 yr for the interior of a neutron star to reach the isothermal state, even if a strong heat source is placed in a thin layer of the inner crust. This time scale reduces to a few hundred years or less when medium to soft equations of state are used. A neutron star cools by neutrino emissions during the earlier stages referred to as the neutrino cooling era, while during the later photon cooling era it cools primarily by emission of photons from its surface. We show that heating rates expected in the current superfluid-crust interaction model can greatly increase the surface temperature in the photon cooling era, significantly changing the thermal evolution of relatively old neutron stars if a stiff equation of state is adopted.

Umeda, Hideyuki↗

Studying Transient Phenomena in Thin Films with Reinforcement Learning

Neutron reflectometry has long been a powerful tool to study the interfacial properties of energy materials. Recently, time-resolved neutron reflectometry has been used to better understand transient phenomena in electrochemical systems. Those measurements often comprise a large number of reflectivity curves acquired over a narrow q range, with each individual curve having lower information content compared to a typical steady-state measurement. In this work, we present an approach that leverages existing reinforcement learning tools to model time-resolved data to extract the time evolution of structure parameters. Further, by mapping the reflectivity curves taken at different times as individual states, we use the Soft Actor-Critic algorithm to optimize the time series of structure parameters that best represent the evolution of an electrochemical system. We show that this approach constitutes an elegant solution to the modeling of time-resolved neutron reflectometry data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermal and chemical convection in planetary mantles

Melting of the upper mantle and extraction of melt result in the formation of a less dense depleted mantle. This paper describes series of two-dimensional models that investigate the effects of chemical buoyancy induced by these density variations. A tracer particles method has been set up to follow as closely as possible the chemical state of the mantle and to model the chemical buoyant force at each grid point. Each series of models provides the evolution with time of magma production, crustal thickness, surface heat flux, and thermal and chemical state of the mantle. First, models that do not take into account the displacement of plates at the surface of Earth demonstrate that chemical buoyancy has an important effect on the geometry of convection. Then models include horizontal motion of plates 5000 km wide. Recycling of crust is taken into account. For a sufficiently high plate velocity which depends on the thermal Rayleigh number, the cell's size is strongly coupled with the plate's size. Plate motion forces chemically buoyant material to sink into the mantle. Then the positive chemical buoyancy yields upwelling as depleted mantle reaches the interface between the upper and the lower mantle. This process is very efficient in mixing the depleted and undepleted mantle at the scale of the grid spacing since these zones of upwelling disrupt the large convective flow. At low spreading rates, zones of upwelling develop quickly, melting occurs, and the model predicts intraplate volcanism by melting of subducted crust. At fast spreading rates, depleted mantle also favors the formation of these zones of upwelling, but they are not strong enough to yield partial melting. Their rapid displacement toward the ridge contributes to faster large-scale homogenization.

Dupeyrat, L.↗

Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study

The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-dimensional electronic-vibrational (2DEV) spectroscopy. After excitation of the dyes at their respective absorption maxima, the ensuing excited state dynamics are tracked by monitoring the C[double bond, length as m-dash]C aromatic stretch. With the aid of electronic structure calculations, the observed transitions in the 2DEV spectra are assigned to specific geometries and a detailed story of the evolution of the nuclear wavepacket as it diffuses on the excited state potential energy surface (PES) and ultimately passes through the conical intersection is developed. Notably, it is revealed that the relaxation of the lowest singlet excited state involves intramolecular charge transfer while the nuclear wavepacket is on the excited state PES. Finally, through analyzing the center line slopes of the measured peaks, we show how both solvent motions and changes in the molecular dipole moment affect the correlation between electronic and vibrational degrees of freedom. This work clearly demonstrates the usefulness of 2DEV spectroscopy in following the motion of nuclear wavepackets after photoexcitation and in studying the interactions between the molecular dipole moment and surrounding solvent environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Porosity evolution under increasing tension in wire-arc additively manufactured aluminum using in-situ micro-computed tomography and convolutional neural network

Internal defects such as porosities are often formed in additively manufactured metal components. The pores nucleate, grow, and coalesce to form cracks under loads, leading to eventual catastrophic failure. Here, in this paper, the full-field porosity evolution, including pore growth and coalescence in a wire-arc additively manufactured (WAAM) aluminum alloy cylinder under tension is observed with in-situ X-ray micro-computed tomography (μCT). The pore size distribution, density, and tensile stress are calculated from the volumetric images analyzed by a convolutional neural network (CNN) algorithm, which provides rapid analysis of 12,950 slice images from μCT volumetric images at the reference state and 13 tensile strains. The results show the quantitative evolution of the growth and coalescence of macropores under tension. A strong correlation is found between the local pore volume fraction and the true tensile stress when the tensile strain is larger than 5%.

36 MATERIALS SCIENCE↗

Tandem particle-slurry batch reactors for solar water splitting (Final Scientific/Technical Report)

Economically, particle slurry reactors are projected to be one of the most promising technologies for solar photoelectrochemical hydrogen production, according to a 2009 techno-economic analysis commissioned by the US DOE and performed by Directed Technologies, Inc. The Fuel Cell Technologies Office’s Multi-Year Research, Development and Demonstration (MYRD&D) goals and targets are to reduce the cost of H 2 produced from renewable sources at the plant gate (i.e. not including delivery, dispensing, or storage) to < $2.00/gge, equivalent to ~$2.00/kg H 2 . Research results from our techno-economic modeling research suggest that this target could be met using particle slurry reactors assuming STH efficiencies in the range of 5 – 10%, materials lifetimes of < 1 year, and nanoparticles that cost up to 20 times more than projected costs of TiO 2 -coated Fe 2 O 3 nanoparticles. Although most large worldwide research efforts directed at solar photoelectrochemical hydrogen production focus on wafer-based designs, the projected lower cost for a particle slurry reactor at these disparate projected STH efficiencies clearly suggests that particle slurry reactors could be a scalable and deployable technology, assuming several challenges are overcome. These major technological challenges include the demonstration of a vertically-stacked-vessel architecture that is capable of operating sustainably while mostly relying on diffusion and natural convection to mix the redox shuttles between the vessels, and the demonstration that photocatalyst particles can operate at an overall 1% STH efficiency or larger when incorporated into this two-vessel design. Our research adds to the understanding of photocatalytic reactors for solar water splitting through numerical modeling results and experimental results. Numerical models were developed to simulate relevant device physics including particle and reactor dimensions which affect optical, transport, and rheological properties, electrocatalytic and photovoltaic properties of particles at various temperatures, and properties of redox shuttles and separators. Moreover, theoretical maximum solar-to-hydrogen efficiencies for ensembles of particles like in photocatalyst reactors were modeled and simulated and shown to equal or exceed those of photoelectrochemical designs under most scenarios. These results help determine constraints on the reactor that will enable more optimal designs for future prototypes. In parallel, experiments were performed to identify the most effective redox shuttles and to empirically validate the numerical models and simulations. Toward the latter, state-of-the-art light-absorbing particles and electrocatalysts were synthesized and characterized physically and photoelectrochemically for water electrolysis and redox chemistry with redox shuttles in the form factor of mesoporous electrodes and free-floating particles. The most promising materials candidates were used in a suspension reactor to evaluate performance toward photocatalytic H 2 production and results from the two measurements were compared. Predominantly, state-of-the-art cocatalyst-modified Rh-doped SrTiO 3 and BiVO 4 particles were further characterized to assess for their ability to perform visible-light-driven H 2 and O 2 evolution, respectively, and results were similar to those reported for the state-of-the-art in the peer-reviewed literature. Outcomes from this work inform the public of the effectiveness and promise of solar photocatalytic water splitting for clean and renewable hydrogen production. This work may also help increase research interest and funding for photocatalysis projects, which will accelerate development of a technology that will benefit the public by generating fuel while emitting few greenhouse gases and pollutants.

08 HYDROGEN↗

Role of quadrupole deformation and continuum effects in the “island of inversion” nuclei 28,29,31 F

The peculiar properties of nuclei in the so-called “island of inversion” around Z = 10 and N = 20 are the focus of current nuclear physics research. Recent studies showed that 28 F has a negative-parity ground state and thus lies within the southern shore of the island of inversion, and 29 F presents a halo structure in its ground state, but it is unclear which effects, such as deformation, shell evolution due to tensor forces, or couplings to the continuum, lead to this situation. Here, we investigate the role of quadrupole deformation and continuum effects on the single-particle structure of 28,29,31 F from a relativistic mean-field approach and show how both phenomena can lead to a negative-parity ground state in 28 F and halo structures in 29,31 F. We solve the Dirac equation in the complex-momentum (Berggren) representation for a potential with quadrupole deformation at the first order obtained from relativistic mean-field calculations using the NL3 interaction and calculate the continuum level densities using the Green’s function method. We extract single-particle energies and widths from the continuum level densities to construct the Nilsson diagrams of 28,29,31 F in the continuum and analyze the evolution of both the widths and occupation probabilities of relevant Nilsson orbitals in 28 F and find that some amount of prolate deformation must be present. In addition, we calculate the density distributions for bound Nilsson orbitals near the Fermi surface in 29,31 F and reveal that, for a quadrupole deformation 0.3 ≤ β 2 ≤ 0.45 (prolate), characteristic halo tails appear at large distances. Using the relativistic mean-field approach in the complex-momentum representation with the Green’s function method, we demonstrate that in neutron-rich fluorine isotopes, while in the spherical case the pf shells are already inverted and close to the neutron emission threshold, a small amount of quadrupole deformation can dramatically reduce the gap between positive- and negative-parity states and increase the role of continuum states, ultimately leading to the negative parity in the ground state of 28 F and the halo structures in 29,31 F.

20 ≤ A ≤ 38↗

Alkali Cation Inhibition of Imidazolium-Mediated Electrochemical CO 2 Reduction on Silver

Imidazolium-based ionic liquids have led to enhanced CO 2 electroreduction activity due to cation effects at the cathode surface, stabilizing the reaction intermediates and decreasing the activation energy. In aqueous media, alkali cations are also known to improve CO 2 reduction activity on metals such as Ag, with the enhancement attributed to electrical double layer effects and trending with the size of the alkali cation. However, the effect of a mixed catholyte solution of alkali cations in the presence of an imidazolium-based ionic liquid has not been well-explored. Herein, 1-ethyl-3-methylimidazolium tetrafluoroborate, [EMIM][BF 4 ], in water was investigated with alkali salts to unravel the interaction effects for CO 2 electroreduction on Ag. Although both [EMIM] + and alkali cations have individually improved CO 2 to CO conversion on Ag in water, electrochemical results showed that alkali cations hindered imidazolium-mediated CO 2 electroreduction in most conditions. Li + , in particular, was sharply inhibitory compared to other alkali cations and strongly redirected the selectivity to hydrogen evolution. The nature of the alkali cation inhibition was investigated with spectroscopic techniques, including in situ surface-enhanced Raman spectroscopy (SERS) and dynamic electrochemical impedance spectroscopy (DEIS). Along with computational insights from density functional theory (DFT), the electrochemical and spectroscopic data suggest that alkali cations inhibit [EMIM]-mediated CO 2 reduction by competing for surface adsorption sites, preventing the potential-dependent structural reorientation of imidazolium, and promoting hydrogen evolution by bringing solvated water to the cathode surface.

cations↗

Better, Cheaper, Faster Molecular Dynamics

Recent, revolutionary progress in genomics and structural, molecular and cellular biology has created new opportunities for molecular-level computer simulations of biological systems by providing vast amounts of data that require interpretation. These opportunities are further enhanced by the increasing availability of massively parallel computers. For many problems, the method of choice is classical molecular dynamics (iterative solving of Newton's equations of motion). It focuses on two main objectives. One is to calculate the relative stability of different states of the system. A typical problem that has' such an objective is computer-aided drug design. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), "native" state. Perhaps the best example of such a problem is protein folding. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to "quasi non-ergodicity", whereby a part of phase space is inaccessible on time scales of the simulation. To overcome this difficulty and to extend molecular dynamics to "biological" time scales (millisecond or longer) new physical formulations and new algorithmic developments are required. To be efficient they should account for natural limitations of multi-processor computer architecture. I will present work along these lines done in my group. In particular, I will focus on a new approach to calculating the free energies (stability) of different states and to overcoming "the curse of rare events". I will also discuss algorithmic improvements to multiple time step methods and to the treatment of slowly decaying, log-ranged, electrostatic effects.

Pohorille, Andrew↗

The MOSDEF Survey: Metallicity Dependence of PAH Emission at High Redshift and Implications for 24 μm Inferred IR Luminosities and Star Formation Rates at z ∼ 2

We present results on the variation of 7.7 μm polycyclic aromatic hydrocarbon (PAH) emission in galaxies spanning a wide range in metallicity at z ∼ 2. For this analysis, we use rest-frame optical spectra of 476 galaxies at 1.37 ≤ z ≤ 2.61 from the MOSFIRE Deep Evolution Field (MOSDEF) survey to infer metallicities and ionization states. Spitzer/MIPS 24 μm and Herschel/PACS 100 and 160 μm observations are used to derive rest-frame 7.7 μm luminosities (L{sub 7.7}) and total IR luminosities (L{sub IR}), respectively. We find significant trends between the ratio of L{sub 7.7} to L{sub IR} (and to dust-corrected star formation rate [SFR]) and both metallicity and [O iii]/[O ii] (O{sub 32}) emission line ratio. The latter is an empirical proxy for the ionization parameter. These trends indicate a paucity of PAH emission in low-metallicity environments with harder and more intense radiation fields. Additionally, L{sub 7.7}/L{sub IR} is significantly lower in the youngest quartile of our sample (ages of ≲500 Myr) compared to older galaxies, which may be a result of the delayed production of PAHs by AGB stars. The relative strength of L{sub 7.7} to L{sub IR} is also lower by a factor of ∼2 for galaxies with masses M{sub ∗}<10{sup 10} M{sub ⊙}, compared to the more massive ones. We demonstrate that commonly used conversions of L{sub 7.7} (or 24 μm flux density, f {sub 24}) to L{sub IR} underestimate the IR luminosity by more than a factor of 2 at M{sub ∗}∼10{sup 9.6--10.0} M{sub ⊙}. We adopt a mass-dependent conversion of L{sub 7.7} to L{sub IR} with L{sub 7.7}/L{sub IR} = 0.09 and 0.22 for M{sub ∗}⩽10{sup 10} and >10{sup 10} M{sub ⊙}, respectively. Based on the new scaling, the SFR–M {sub *} relation has a shallower slope than previously derived. Our results also suggest a higher IR luminosity density at z ∼ 2 than previously measured, corresponding to a ∼30% increase in the SFR density.

79 ASTRONOMY AND ASTROPHYSICS↗

Microstructure Development of 308L Stainless Steel During Additive Manufacturing

$In$ $situ$ high-energy X-ray diffraction measurements were completed during deposition of 308L stainless steel wire onto a 304L stainless steel substrate. Attempts were made to extract microstructural features such as phase fraction and internal stress, as well as temperature evolution immediately following the deposition. The limited data that could be collected during deposition and rapid solidification are critically examined. High-energy X-rays coupled with relatively slow detectors were utilized to enable determination of orientation-dependent lattice parameters accurately enough to comment on phase strain evolution between austenite and ferrite. Here, information about the hydrostatic and deviatoric stress states of the constituent phases was determined on time scales that are relevant to their development. However, the time resolution of the technique was insufficient to monitor phase evolution during the solid–solid phase transformation and, more so, during solidification. Moreover, the accurate and absolute determination of inherently statistical parameters, such as phase fraction, depends critically on the ability to sample a statistically significant numbers of grains in the microstructure.

36 MATERIALS SCIENCE↗

Inflaton oscillations and post-inflationary reheating

We analyze in detail the perturbative decay of the inflaton oscillating about a generic form of its potential V(Φ) = Φ k , taking into account the effects of non-instantaneous reheating. We show that evolution of the temperature as a function of the cosmological scale factor depends on the spin statistics of the final state decay products when k > 2. Here, we also include the inflaton-induced mass of the final states leading to either kinematic suppression or enhancement if the final states are fermionic or bosonic respectively. We compute the maximum temperature reached after inflation, the subsequent evolution of the temperature and the final reheat temperature. We apply our results to the computation of the dark matter abundance through thermal scattering during reheating. We also provide an example based on supersymmetry for the coupling of the inflaton to matter.

supersymmetry and cosmology↗

Vibrational Dynamics and Dissociation of Ground- and Excited-State Clusters (Final Report)

Experimental studies of the dissociation of selectively excited molecules probe fundamental as-pects of chemical reactivity and molecular decomposition, and understanding excited-state decomposition dynamics presents both experimental and theoretical challenges. Photoexcitation of molecules from selec-tively prepared vibrational states is a proven means of studying electronically excited molecules and, in favorable cases, of controlling their dissociation pathways. This double resonance scheme, vibrationally mediated photodissociation, has uncovered new vibrational spectroscopy, determined bond strengths with high accuracy, altered excited state dissociation pathways, and revealed properties and couplings in elec-tronically excited states. Many practically important processes, such as excited state decomposition and bimolecular reaction, involve the intersection of two electronic states along one or more coordinates, and the resulting interaction often creates a conical intersection between the two states. These structures are both intriguing and significant because the evolution of molecules through conical intersections deter-mines the disposal of energy into dissociation fragments and the branching between different reaction pathways. This project is a systematic study of the photodissociation of vibrationally excited molecules and of their complexes with various adducts. This research uses vibrational and electronic excitation to deter-mine the influence of specific excitation on decomposition pathways. Previous studies of the dissociation of ammonia and phenol have shown that vibrational excitation can influence the formation of excited-state and ground-state products. The studies described here systematically study the photodissociation of vibrationally excited molecules and the behavior of their complexes in order to identify dissociation pathways, discover the factors that control the course of decompositions, and test theoretical models of the decomposition of energized molecules. The major accomplishments are a series of measurements on the ammonia dimer, the ammonia trimer, and the ammonia-aminophenol complex that reveal their vibra-tional predissociation dynamics and determine their binding energies. In addition, the research investi-gates the photodissociation of molecules in which multiple potentially energy surfaces play a role.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low-state disks and low-beta disks

Stellar black hole candidates (BHCs) exhibit bimodal spectral states. We calculate nonthermal disk spectra, demonstrating that a large photon index (alpha (sub x) approximately 2-3) observed in the soft (high) state is due to a copious soft photon supply, whereas soft photon starvation leads to a smaller index (alpha (sub x) approximately 1.5-2) in the hard (low) state. Thus, the absence of the soft component flux in the low state cannot be due to obscuration. A possible disk configuration during the low state is discussed. We proposed that a low-state disk may be a low-beta disk in which magnetic pressure may exceed gas pressure becuase of the suppression of field escape by a strong shear. As a result, disk material will take the form of blobs constricted by mainly toroidal magnetic fields. Fields are dissipated mainly by occasional reconnection events with a huge energy release. This will account for large-amplitude, aperiodic X-ray variations (flickering) and high-energy radiation with small alpha(sub x) from hard state BHCs and possibly from active galactic nuclei. Further, we propose a hysteretic relation between the mass-flow rate and plasma-beta, a ratio of gas pressure to magnetic pressure, for the spectral evolution of transient BHCs. The disk is in the low-beta state in quiescence and early rise. The low-beta disk is optically thin and affected by advection. A hard-to-soft transition occurs before the peak luminosity, since there is no advection-dominated branch at higher luminosities. An optically thick, high-beta disk appears at small radii. In the decay phase of the light curve, the standard-type disk becomes effectively optically thin, when a soft-hard transition is triggered. High-beta plasmas in the main body shrink to form minute blobs, and low-beta coronal plasma fills interblob space.

Mineshige, Shin↗

Chemical evolution. XL - Clay-mediated oxidation of diaminomaleonitrile

The inhibition of the oligomerization of HCN by montmorillonite clays is shown to be caused by oxidation of diaminomaleonitrile (DAMN) by ferric ion in the clay lattice, with ferrous ion and oxalic acid the reaction products. It is demonstrated that diiminosuccinonitrile is the initial reaction product and is rapidly hydrolized to oxalic acid and HCN. The same oxidative transformations are effected by ferric ion bound to Dowex 50, ferric ion in solution, and Ni(NH3)6(2+). The rate of reaction of DAMN indicates no catalytic role for the clay in the oxidation of DAMN, and little reaction of the latter was observed with montmorillonite in which the bulk of the iron was in the divalent state. The possible significance of these redox reactions to chemical evolution is discussed.

Ferris, J. P.↗

Odd- and even-denominator fractional quantum Hall states in monolayer WSe 2

Monolayer semiconducting transition-metal dichalcogenides (TMDs) represent a unique class of two-dimensional (2D) electron systems. Their atomically thin structure facilitates gate tunability just like graphene does, but unlike graphene, TMDs have the advantage of a sizable band gap and strong spin–orbit coupling. Measurements under large magnetic fields have revealed an unusual Landau level (LL) structure, distinct from other 2D electron systems. However, owing to the limited sample quality and poor electrical contact, probing the lowest LLs has been challenging, and observation of electron correlations within the fractionally filled LL regime has not been possible. Here, through bulk electronic compressibility measurements, we investigate the LL structure of monolayer WSe 2 in the extreme quantum limit, and observe fractional quantum Hall states in the lowest three LLs. The odd-denominator fractional quantum Hall sequences demonstrate a systematic evolution with the LL orbital index, consistent with generic theoretical expectations. In addition, we observe an even-denominator state in the second LL that is expected to host non-Abelian statistics. Finally, our results suggest that the 2D semiconductors can provide an experimental platform that closely resembles idealized theoretical models in the quantum Hall regime.

36 MATERIALS SCIENCE↗

Direct Observation of Defect‐Aided Structural Evolution in a Nickel‐Rich Layered Cathode

Abstract Ni‐rich LiNi 1− x − y Mn x Co y O 2 (NMC) layered compounds are the dominant cathode for lithium ion batteries. The role of crystallographic defects on structure evolution and performance degradation during electrochemical cycling is not yet fully understood. Here, we investigated the structural evolution of a Ni‐rich NMC cathode in a solid‐state cell by in situ transmission electron microscopy. Antiphase boundary (APB) and twin boundary (TB) separating layered phases played an important role on phase change. Upon Li depletion, the APB extended across the layered structure, while Li/transition metal (TM) ion mixing in the layered phases was detected to induce the rock‐salt phase formation along the coherent TB. According to DFT calculations, Li/TM mixing and phase transition were aided by the low diffusion barriers of TM ions at planar defects. This work reveals the dynamical scenario of secondary phase evolution, helping unveil the origin of performance fading in Ni‐rich NMC.

Li, Shuang↗

Ergodicity Breaking and Localization of the Nicolai Supersymmetric Fermion Lattice Model

We investigate dynamics of a supersymmetric fermion lattice model introduced by Nicolai (J Phys A 9:1497–1505, 1976). We show that the Nicolai model has infinitely many local constants of motion for its Heisenberg time evolution, and therefore ergodicity (with respect to thermal equilibrium states) breaks. It has infinitely many degenerated classical ground states. This phenomena is considered as localization at zero temperature. From a viewpoint of perturbation theory, we explain why delocalization is suppressed at zero temperature despite its disorder-free translation-invariant quantum interaction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗