Intermittency in passive scalar advection

A Lagrangian method for the numerical simulation of the Kraichnan passive scalar model is introduced. The method is based on Monte--Carlo simulations of tracer trajectories, supplemented by a point-splitting procedure for coinciding points. Clean scaling behavior for scalar structure functions is observed. The scheme is exploited to investigate the dependence of scalar anomalies on the scaling exponent $\xi$ of the advecting velocity field. The three-dimensional fourth-order structure function is specifically considered.Comment: 4 pages, 5 figure

Graphene/Li-Ion battery

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum were calculated for each cluster. Li-ion adsorbed graphene, doped by one Li atom is spin polarized, so there would be different gaps for different spin polarization in electrons. Calculation results demonstrated that a smaller cluster between each two larger clusters is preferable, because it could improve graphene Li-ion batteries; consequently, the most proper graphene anode structure has been proposed.Comment: 19 pages, 7 figures, 1 tabl

A critical analysis of vacancy-induced magnetism in mono and bilayer graphene

The observation of intrinsic magnetic order in graphene and graphene-based materials relies on the formation of magnetic moments and a sufficiently strong mutual interaction. Vacancies are arguably considered the primary source of magnetic moments. Here we present an in-depth density functional theory study of the spin-resolved electronic structure of (monoatomic) vacancies in graphene and bilayer graphene. We use two different methodologies: supercell calculations with the SIESTA code and cluster-embedded calculations with the ALACANT package. Our results are conclusive: The vacancy-induced extended $\pi$ magnetic moments, which present long-range interactions and are capable of magnetic ordering, vanish at any experimentally relevant vacancy concentration. This holds for $\sigma$-bond passivated and un-passivated reconstructed vacancies, although, for the un-passivated ones, the disappearance of the $\pi$ magnetic moments is accompanied by a very large magnetic susceptibility. Only for the unlikely case of a full $\sigma$-bond passivation, preventing the reconstruction of the vacancy, a full value of 1$\mu_B$ for the $\pi$ extended magnetic moment is recovered for both mono and bilayer cases. Our results put on hold claims of vacancy-induced ferromagnetic or antiferromagnetic order in graphene-based systems, while still leaving the door open to $\sigma$-type paramagnetism.Comment: Submitted to Phys. Rev B, 9 page

Scalar transport in compressible flow

Transport of scalar fields in compressible flow is investigated. The effective equations governing the transport at scales large compared to those of the advecting flow are derived by using multi-scale techniques. Ballistic transport generally takes place when both the solenoidal and the potential components of the velocity do not vanish, despite of the fact that it has zero average value. The calculation of the effective ballistic velocity $V_b$ is reduced to the solution of one auxiliary equation. An analytic expression for $V_b$ is derived in some special instances, i.e. flows depending on a single coordinate, random with short correlation times and slightly compressible cellular flow. The effective mean velocity $V_b$ vanishes for velocity fields which are either incompressible or potential and time-independent. For generic compressible flow, the most general conditions ensuring the absence of ballistic transport are isotropy and/or parity invariance. When $V_b$ vanishes (or in the frame of reference moving with velocity $V_b$), standard diffusive transport takes place. It is known that diffusion is always enhanced by incompressible flow. On the contrary, we show that diffusion is depleted in the presence of time-independent potential flow. Trapping effects due to potential wells are responsible for this depletion. For time-dependent potential flow or generic compressible flow, transport rates are enhanced or depleted depending on the detailed structure of the velocity field.Comment: 27 pages, submitted to Physica

Identification of the Atomic Scale Structures of the Gold-Thiol Interfaces of Molecular Nanowires by Inelastic Tunneling Spectroscopy

We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy combined with theory can be used to determine these bonding geometries experimentally. With the help of density functional theory, we calculate the relaxed geometries and vibrational modes of extended molecules each consisting of one or two PDT molecules connecting two gold nanoclusters. We formulate a perturbative theory of inelastic tunneling through molecules bridging metal contacts in terms of elastic transmission amplitudes, and use this theory to calculate the inelastic tunneling spectra of the gold-PDT-gold extended molecules. We consider PDT molecules with both trans and gauche conformations bound to the gold clusters at top, bridge and hollow bonding sites. Comparing our results with the experimental data of Hihath et al. [Nano Lett. 8, 1673 (2008)], we identify the most frequently realized conformation in the experiment as that of trans molecules top-site bonded to both electrodes. We find the switching from the 42 meV vibrational mode to the 46 meV mode observed in the experiment to be due to the transition of trans molecules from mixed top-bridge to pure top-site bonding geometries. Our results also indicate that gauche molecular conformations and hollow site bonding did not contribute significantly to the experimental inelastic tunneling spectra. For pairs of PDT molecules connecting the gold electrodes in parallel we find total elastic conductances close to twice those of single molecules bridging the contacts with similar bonding conformations and small splittings of the vibrational mode energies for the modes that are the most sensitive to the molecule-electrode bonding geometries.Comment: 14 pages, 8 figures, 1 table. arXiv admin note: significant text overlap with arXiv:1103.2378; http://jcp.aip.org/resource/1/jcpsa6/v136/i1/p014703_s

Unusual conductance of polyyne-based molecular wires

We report a full self-consistent ab initio calculation of the current-voltage curve and the conductance of thiolate capped polyynes in contact with gold electrodes. We find the conductance of polyynes an order of magnitude larger compared with other conjugated oligomers. The reason lies in the position of the Fermi level deep in the HOMO related resonance. With the conductance weakly dependent on the applied bias and almost independent of the length of the molecular chain, polyynes appear as nearly perfect molecular wires.Comment: 4 pages, 5 figures, 3 table

Passive Scalar Structures in Supersonic Turbulence

We conduct a systematic numerical study of passive scalar structures in supersonic turbulent flows. We find that the degree of intermittency in the scalar structures increases only slightly as the flow changes from transonic to highly supersonic, while the velocity structures become significantly more intermittent. This difference is due to the absence of shock-like discontinuities in the scalar field. The structure functions of the scalar field are well described by the intermittency model of She and L\'{e}v\^{e}que [Phys. Rev. Lett. 72, 336 (1994)], and the most intense scalar structures are found to be sheet-like at all Mach numbers.Comment: 4 pages, 3 figures, to appear in PR

Generation of non-Gaussian statistics and coherent structures in ideal magnetohydrodynamics

Spectral method simulations of ideal magnetohydrodynamics are used to investigate production of coherent small scale structures, a feature of fluid models that is usually associated with inertial range signatures of nonuniform dissipation, and the associated emergence of non-Gaussian statistics. The near-identical growth of non-Gaussianity in ideal and nonideal cases suggests that generation of coherent structures and breaking of self-similarity are essentially ideal processes. This has important implications for understanding the origin of intermittency in turbulence