ReaxFF Reactive Force Field for the Y-Doped BaZrO_3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

Proton-conducting perovskites such as Y-doped BaZrO3 (BYZ) are promising candidates as electrolytes for a proton ceramic fuel cell (PCFC) that might permit much lower temperatures (from 400 to 600 °C). However, these materials lead to relatively poor total conductivity (∼10^−4 S/cm) because of extremely high grain boundary resistance. In order to provide the basis for improving these materials, we developed the ReaxFF reactive force field to enable molecular dynamics (MD) simulations of proton diffusion in the bulk phase and across grain boundaries of BYZ. This allows us to elucidate the atomistic structural details underlying the origin of this poor grain boundary conductivity and how it is related to the orientation of the grains. The parameters in ReaxFF were based entirely on the results of quantum mechanics (QM) calculations for systems related to BYZ. We apply here the ReaxFF to describe the proton diffusion in crystalline BYZ and across grain boundaries in BYZ. The results are in excellent agreement with experiment, validating the use of ReaxFF for studying the transport properties of these membranes. Having atomistic structures for the grain boundaries from simulations that explain the overall effect of the grain boundaries on diffusion opens the door to in silico optimization of these materials. That is, we can now use theory and simulation to examine the effect of alloying on both the interfacial structures and on the overall diffusion. As an example, these calculations suggest that the reduced diffusion of protons across the grain boundary results from the increased average distances between oxygen atoms in the interface, which necessarily leads to larger barriers for proton hopping. Assuming that this is the critical issue in grain boundary diffusion, the performance of BYZ for multigranular systems might be improved using additives that would tend to precipitate to the grain boundary and which would tend to pull the oxygens atoms together. Possibilities might be to use a small amount of larger trivalent ions, such as La or Lu or of tetravalent ions such as Hf or Th. Since ReaxFF can also be used to describe the chemical processes on the anode and cathode and the migration of ions across the electrode-membrane interface, ReaxFF opens the door to the possibility of atomistic first principles predictions on models of a complete fuel cell

Decoherence Driven Quantum Transport

We propose a new mechanism to generate a dc current of particles at zero bias based on a noble interplay between coherence and decoherence. We show that a dc current arises if the transport process in one direction is maintained coherent while the process in the opposite direction is incoherent. We provide possible implementations of the idea using an atomic Michelson and an atomic Aharonov-Bohm interferometer.Comment: 4 pages, 3 figure

Kondo-like behaviors in magnetic and thermal properties of single crystal Tm5Si2Ge2

We grew the single crystal of stoichiometric Tm5Si2.0Ge2.0 using a Bridgeman method and performed XRD, EDS, magnetization, ac and dc magnetic susceptibilities, specific heat, electrical resistivity and XPS experiments. It crystallizes in orthorhombic Sm5Ge4-type structure. The mean valence of Tm ions in Tm5Si2.0Ge2.0 is almost trivalent. The 4f states is split by the crystalline electric field. The ground state exhibits the long range antiferromagnetic order with the ferromagnetically coupled magnetic moments in the ac plane below 8.01 K, while the exited states exhibit the reduction of magnetic moment and magnetic entropy and -log T-behaviors observed in Kondo materials.Comment: 8 pages, 13 figure

Capture of particles of dust by convective flow

Interaction of particles of dust with vortex convective flows is under theoretical consideration. It is assumed that the volume fraction of solid phase is small, variations of density due to nonuniform distribution of particles and those caused by temperature nonisothermality of medium are comparable. Equations for the description of thermal buoyancy convection of a dusty medium are developed in the framework of the generalized Boussinesq approximation taking into account finite velocity of particle sedimentation. The capture of a cloud of dust particles by a vortex convective flow is considered, general criterion for the formation of such a cloud is obtained. The peculiarities of a steady state in the form of a dust cloud and backward influence of the solid phase on the carrier flow are studied in detail for a vertical layer heated from the sidewalls. It is shown that in the case, when this backward influence is essential, a hysteresis behavior is possible. The stability analysis of the steady state is performed. It turns out that there is a narrow range of governing parameters, in which such a steady state is stable.Comment: 14 pages, 10 figures, published in Physics of Fluid

How Efficient Is The Langacker-Pi Mechanism of Monopole Annihilation?

We investigate the dynamics of monopole annihilation by the Langacker-Pi mechanism. We find taht considerations of causality, flux-tube energetics and the friction from Aharonov-Bohm scatteering suggest that the monopole annihilation is most efficient if electromagnetism is spontaneously broken at the lowest temperature ($T_{em} \approx 10^6 GeV$) consistent with not having the monopoles dominate the energy density of the universe.Comment: 10 page

Rapidity Gap Events in Squark Pair Production at the LHC

The exchange of electroweak gauginos in the $t-$ or $u-$channel allows squark pair production at hadron colliders without color exchange between the squarks. This can give rise to events where little or no energy is deposited in the detector between the squark decay products. We discuss the potential for detection of such rapidity gap events at the Large Hadron Collider (LHC). Our numerical analysis is divided into two parts. First, we evaluate in a simplified framework the rapidity gap signal at the parton level. The second part covers an analysis with full event simulation using PYTHIA as well as Herwig++, but without detector simulation. We analyze the transverse energy deposited between the jets from squark decay, as well as the probability of finding a third jet in between the two hardest jets. For the mSUGRA benchmark point SPS1a we find statistically significant evidence for a color singlet exchange contribution. The systematical differences between current versions of PYTHIA and HERWIG++ are larger than the physical effect from color singlet exchange; however, these systematic differences could be reduced by tuning both Monte Carlo generators on normal QCD di--jet data.Comment: 23 pages, 10 figure

Abundant Methanol Ice toward a Massive Young Stellar Object in the Central Molecular Zone

Previous radio observations revealed widespread gas-phase methanol (CH_3OH) in the Central Molecular Zone (CMZ) at the Galactic center (GC), but its origin remains unclear. Here, we report the discovery of CH_3OH ice toward a star in the CMZ, based on a Subaru 3.4–4.0 μm spectrum, aided by NASA/IRTF L’ imaging and 2–4 μm spectra. The star lies ~8000 au away in projection from a massive young stellar object (MYSO). Its observed high CH_3OH ice abundance (17% ± 3% relative to H_2O ice) suggests that the 3.535 μm CH_3OH ice absorption likely arises in the MYSO's extended envelope. However, it is also possible that CH_3OH ice forms with a higher abundance in dense clouds within the CMZ, compared to within the disk. Either way, our result implies that gas-phase CH_3OH in the CMZ can be largely produced by desorption from icy grains. The high solid CH_3OH abundance confirms the prominent 15.4 μm shoulder absorption observed toward GC MYSOs arises from CO_2 ice mixed with CH_3OH

Orthogonal Bases of Invariants in Tensor Models

Representation theory provides a suitable framework to count and classify invariants in tensor models. We show that there are two natural ways of counting invariants, one for arbitrary rank of the gauge group and a second, which is only valid for large N. We construct bases of invariant operators based on the counting, and compute correlators of their elements. The basis associated with finite N diagonalizes the two-point function of the theory and it is analogous to the restricted Schur basis used in matrix models. We comment on future lines of investigation.Comment: Two overlapping but independent results are merged to a joint work. 16 pages, 1 tabl

Charge Frustration Effects in Capacitively Coupled Two-Dimensional Josephson-Junction Arrays

We investigate the quantum phase transitions in two capacitively coupled two-dimensional Josephson-junction arrays with charge frustration. The system is mapped onto the S=1 and $S=1/2$ anisotropic Heisenberg antiferromagnets near the particle-hole symmetry line and near the maximal-frustration line, respectively, which are in turn argued to be effectively described by a single quantum phase model. Based on the resulting model, it is suggested that near the maximal frustration line the system may undergo a quantum phase transition from the charge-density wave to the super-solid phase, which displays both diagonal and off- diagonal long-range order.Comment: 6 pages, 6 figures, to appear in Phys. Rev.