103 research outputs found

    Construction of the free energy landscape by the density functional theory

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    On the basis of the density functional theory, we give a clear definition of the free energy landscape. To show the usefulness of the definition, we construct the free energy landscape for rearrangement of atoms in an FCC crystal of hard spheres. In this description, the cooperatively rearranging region (CRR) is clealy related to the hard spheres involved in the saddle between two adjacent basins. A new concept of the simultaneously rearranging region (SRR) emerges naturally as spheres defined by the difference between two adjacent basins. We show that the SRR and the CRR can be determined explicitly from the free energylandscape.Comment: 11 pages, 3 figures, submitted to J. Chem. Phy

    Absence of self-averaging in the complex admittance for transport through random media

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    A random walk model in a one dimensional disordered medium with an oscillatory input current is presented as a generic model of boundary perturbation methods to investigate properties of a transport process in a disordered medium. It is rigorously shown that an admittance which is equal to the Fourier-Laplace transform of the first-passage time distribution is non-self-averaging when the disorder is strong. The low frequency behavior of the disorder-averaged admittance, 1ωμ -1 \sim \omega^{\mu} where μ<1\mu < 1, does not coincide with the low frequency behavior of the admittance for any sample, χ1ω\chi - 1 \sim \omega. It implies that the Cole-Cole plot of appears at a different position from the Cole-Cole plots of χ\chi of any sample. These results are confirmed by Monte-Carlo simulations.Comment: 7 pages, 2 figures, published in Phys. Rev.

    Vitrification of a monatomic 2D simple liquid

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    A monatomic simple liquid in two dimensions, where atoms interact isotropically through the Lennard-Jones-Gauss potential [M. Engel and H.-R. Trebin, Phys. Rev. Lett. 98, 225505 (2007)], is vitrified by the use of a rapid cooling technique in a molecular dynamics simulation. Transformation to a crystalline state is investigated at various temperatures and the time-temperature-transformation (TTT) curve is determined. It is found that the transformation time to a crystalline state is the shortest at a temerature 14% below the melting temperature Tm and that at temperatures below Tv = 0.6 Tm the transformation time is much longer than the available CPU time. This indicates that a long-lived glassy state is realized for T < Tv.Comment: 5pages,5figures,accepted for publication in CEJ

    Osteocytes and mechanical loading: The Wnt connection

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    Bone adapts to the mechanical forces that it experiences. Orthodontic tooth movement harnesses the cell‐ and tissue‐level properties of mechanotransduction to achieve alignment and reorganization of the dentition. However, the mechanisms of action that permit bone resorption and formation in response to loads placed on the teeth are incompletely elucidated, though several mechanisms have been identified. Wnt/Lrp5 signalling in osteocytes is a key pathway that modulates bone tissue's response to load. Numerous mouse models that harbour knock‐in, knockout and transgenic/overexpression alleles targeting genes related to Wnt signalling point to the necessity of Wnt/Lrp5, and its localization to osteocytes, for proper mechanotransduction in bone. Alveolar bone is rich in osteocytes and is a highly mechanoresponsive tissue in which components of the canonical Wnt signalling cascade have been identified. As Wnt‐based agents become clinically available in the next several years, the major challenge that lies ahead will be to gain a more complete understanding of Wnt biology in alveolar bone so that improved/expedited tooth movement becomes a possibility

    Anisotropic thermally activated diffusion in percolation systems

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    We present a study of static and frequency-dependent diffusion with anisotropic thermally activated transition rates in a two-dimensional bond percolation system. The approach accounts for temperature effects on diffusion coefficients in disordered anisotropic systems. Static diffusion shows an Arrhenius behavior for low temperatures with an activation energy given by the highest energy barrier of the system. From the frequency-dependent diffusion coefficients we calculate a characteristic frequency ωc1/tc\omega_{c}\sim 1/t_{c}, related to the time tct_c needed to overcome a characteristic barrier. We find that ωc\omega_c follows an Arrhenius behavior with different activation energies in each direction.Comment: 5 pages, 4 figure

    Exact Eigenstates of Tight-Binding Hamiltonians on the Penrose Tiling

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    We investigate exact eigenstates of tight-binding models on the planar rhombic Penrose tiling. We consider a vertex model with hopping along the edges and the diagonals of the rhombi. For the wave functions, we employ an ansatz, first introduced by Sutherland, which is based on the arrow decoration that encodes the matching rules of the tiling. Exact eigenstates are constructed for particular values of the hopping parameters and the eigenenergy. By a generalized ansatz that exploits the inflation symmetry of the tiling, we show that the corresponding eigenenergies are infinitely degenerate. Generalizations and applications to other systems are outlined.Comment: 24 pages, REVTeX, 13 PostScript figures include

    Three-Dimensional Quantum Percolation Studied by Level Statistics

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    Three-dimensional quantum percolation problems are studied by analyzing energy level statistics of electrons on maximally connected percolating clusters. The quantum percolation threshold \pq, which is larger than the classical percolation threshold \pc, becomes smaller when magnetic fields are applied, i.e., \pq(B=0)>\pq(B\ne 0)>\pc. The critical exponents are found to be consistent with the recently obtained values of the Anderson model, supporting the conjecture that the quantum percolation is classified onto the same universality classes of the Anderson transition. Novel critical level statistics at the percolation threshold is also reported.Comment: to appear in the May issue of J. Phys. Soc. Jp

    Binary self-similar one-dimensional quasilattices: Mutual local-derivability classification and substitution rules

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    Self-similar binary one-dimensional (1D) quasilattices (QLs) are classified into mutual local-derivability (MLD) classes. It is shown that the MLD classification is closely related to the number-theoretical classification of parameters which specify the self-similar binary 1D QLs. An algorithm to derive an explicit substitution rule, which prescribes the transformation of a QL into another QL in the same MLD class, is presented. An explicit inflation rule, which prescribes the transformation of the self-similar 1D QL into itself, is obtained as a composition of the explicit substitution rules. Symmetric substitution rules and symmetric inflation rules are extensively discussed.Comment: 24 pages, 4 figures, submitted to PR

    Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model

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    We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular interactions between the three rigid phenyl rings are described by a set of force constants, including harmonic and anharmonic terms; the interactions among different molecules are described by Lennard-Jones site-site potentials. Self-diffusion properties are discussed in detail together with the temperature and momentum dependencies of the self-intermediate scattering function. The simulation data are compared with existing experimental results and with the main predictions of the Mode Coupling Theory.Comment: 20 pages and 28 postscript figure

    Energy spectra, wavefunctions and quantum diffusion for quasiperiodic systems

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    We study energy spectra, eigenstates and quantum diffusion for one- and two-dimensional quasiperiodic tight-binding models. As our one-dimensional model system we choose the silver mean or `octonacci' chain. The two-dimensional labyrinth tiling, which is related to the octagonal tiling, is derived from a product of two octonacci chains. This makes it possible to treat rather large systems numerically. For the octonacci chain, one finds singular continuous energy spectra and critical eigenstates which is the typical behaviour for one-dimensional Schr"odinger operators based on substitution sequences. The energy spectra for the labyrinth tiling can, depending on the strength of the quasiperiodic modulation, be either band-like or fractal-like. However, the eigenstates are multifractal. The temporal spreading of a wavepacket is described in terms of the autocorrelation function C(t) and the mean square displacement d(t). In all cases, we observe power laws for C(t) and d(t) with exponents -delta and beta, respectively. For the octonacci chain, 0<delta<1, whereas for the labyrinth tiling a crossover is observed from delta=1 to 0<delta<1 with increasing modulation strength. Corresponding to the multifractal eigenstates, we obtain anomalous diffusion with 0<beta<1 for both systems. Moreover, we find that the behaviour of C(t) and d(t) is independent of the shape and the location of the initial wavepacket. We use our results to check several relations between the diffusion exponent beta and the fractal dimensions of energy spectra and eigenstates that were proposed in the literature.Comment: 24 pages, REVTeX, 10 PostScript figures included, major revision, new results adde
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