Microscopic theory for the glass transition in a system without static correlations

We study the orientational dynamics of infinitely thin hard rods of length L, with the centers-of-mass fixed on a simple cubic lattice with lattice constant a.We approximate the influence of the surrounding rods onto dynamics of a pair of rods by introducing an effective rotational diffusion constant D(l),l=L/a. We get D(l) ~ [1-v(l)], where v(l) is given through an integral of a time-dependent torque-torque correlator of an isolated pair of rods. A glass transition occurs at l_c, if v(l_c)=1. We present a variational and a numerically exact evaluation of v(l).Close to l_c the diffusion constant decreases as D(l) ~ (l_c-l)^\gamma, with \gamma=1. Our approach predicts a glass transition in the absence of any static correlations, in contrast to present form of mode coupling theory.Comment: 6 pages, 3 figure

Microscopic theory of glassy dynamics and glass transition for molecular crystals

We derive a microscopic equation of motion for the dynamical orientational correlators of molecular crystals. Our approach is based upon mode coupling theory. Compared to liquids we find four main differences: (i) the memory kernel contains Umklapp processes, (ii) besides the static two-molecule orientational correlators one also needs the static one-molecule orientational density as an input, where the latter is nontrivial, (iii) the static orientational current density correlator does contribute an anisotropic, inertia-independent part to the memory kernel, (iv) if the molecules are assumed to be fixed on a rigid lattice, the tensorial orientational correlators and the memory kernel have vanishing l,l'=0 components. The resulting mode coupling equations are solved for hard ellipsoids of revolution on a rigid sc-lattice. Using the static orientational correlators from Percus-Yevick theory we find an ideal glass transition generated due to precursors of orientational order which depend on X and p, the aspect ratio and packing fraction of the ellipsoids. The glass formation of oblate ellipsoids is enhanced compared to that for prolate ones. For oblate ellipsoids with X <~ 0.7 and prolate ellipsoids with X >~ 4, the critical diagonal nonergodicity parameters in reciprocal space exhibit more or less sharp maxima at the zone center with very small values elsewhere, while for prolate ellipsoids with 2 <~ X <~ 2.5 we have maxima at the zone edge. The off-diagonal nonergodicity parameters are not restricted to positive values and show similar behavior. For 0.7 <~ X <~ 2, no glass transition is found. In the glass phase, the nonergodicity parameters show a pronounced q-dependence.Comment: 17 pages, 12 figures, accepted at Phys. Rev. E. v4 is almost identical to the final paper version. It includes, compared to former versions v2/v3, no new physical content, but only some corrected formulas in the appendices and corrected typos in text. In comparison to version v1, in v2-v4 some new results have been included and text has been change

Beautiful Baryons from Lattice QCD

We perform a lattice study of heavy baryons, containing one ($\Lambda_b$) or two $b$-quarks ($\Xi_b$). Using the quenched approximation we obtain for the mass of $\Lambda_b$ $$M_{\Lambda_b}= 5.728 \pm 0.144 \pm 0.018 {\rm GeV}.$$ The mass splitting between the $\Lambda_b$ and the B-meson is found to increase by about 20\% if the light quark mass is varied from the chiral limit to the strange quark mass.Comment: 11 pages, Figures obtained upon request from [email protected]

Depletion induced isotropic-isotropic phase separation in suspensions of rod-like colloids

When non-adsorbing polymers are added to an isotropic suspension of rod-like colloids, the colloids effectively attract each other via depletion forces. We performed Monte Carlo simulations to study the phase diagram of such rod-polymer mixture. The colloidal rods were modelled as hard spherocylinders; the polymers were described as spheres of the same diameter as the rods. The polymers may overlap with no energy cost, while overlap of polymers and rods is forbidden. Large amounts of depletant cause phase separation of the mixture. We estimated the phase boundaries of isotropic-isotropic coexistence both, in the bulk and in confinement. To determine the phase boundaries we applied the grand canonical ensemble using successive umbrella sampling [J. Chem. Phys. 120, 10925 (2004)], and we performed a finite-size scaling analysis to estimate the location of the critical point. The results are compared with predictions of the free volume theory developed by Lekkerkerker and Stroobants [Nuovo Cimento D 16, 949 (1994)]. We also give estimates for the interfacial tension between the coexisting isotropic phases and analyse its power-law behaviour on approach of the critical point

Renormalization and Quantum Scaling of Frenkel-Kontorova Models

We generalise the classical Transition by Breaking of Analyticity for the class of Frenkel-Kontorova models studied by Aubry and others to non-zero Planck's constant and temperature. This analysis is based on the study of a renormalization operator for the case of irrational mean spacing using Feynman's functional integral approach. We show how existing classical results extend to the quantum regime. In particular we extend MacKay's renormalization approach for the classical statistical mechanics to deduce scaling of low frequency effects and quantum effects. Our approach extends the phenomenon of hierarchical melting studied by Vallet, Schilling and Aubry to the quantum regime.Comment: 14 pages, 1 figure, submitted to J.Stat.Phy

Test of the semischematic model for a liquid of linear molecules

We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and numerical results from a molecular dynamics simulation, both for the time and the wave-vector dependence of the COM density-density correlation function. We discuss the relationship between the presented analysis and the results from an approximate solution of the equations from molecular mode-coupling theory [R. Schilling and T. Scheidsteger, Phys. Rev. E 56 2932 (1997)].Comment: Revtex, 10 pages, 4 figure

Free energies, vacancy concentrations and density distribution anisotropies in hard--sphere crystals: A combined density functional and simulation study

We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced technique (Schilling and Schmid, J. Chem. Phys 131, 231102 (2009)) we obtain crystal free energies to a high precision. The free energies from Fundamental Measure theory are in good agreement with the simulation results and demonstrate the applicability of these functionals to the treatment of other problems involving crystallization. The agreement between FMT and simulations on the level of the free energies is also reflected in the density distributions around single lattice sites. Overall, the peak widths and anisotropy signs for different lattice directions agree, however, it is found that Fundamental Measure theory gives slightly narrower peaks with more anisotropy than seen in the simulations. Among the three types of Fundamental Measure functionals studied, only the White Bear II functional (Hansen-Goos and Roth, J. Phys.: Condens. Matter 18, 8413 (2006)) exhibits sensible results for the equilibrium vacancy concentration and a physical behavior of the chemical potential in crystals constrained by a fixed vacancy concentration.Comment: 17 pages, submitted to Phys. Rev.

Molecular mode-coupling theory for supercooled liquids: Application to water

We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple atomic liquids, and then extended to the analysis of liquids composed by linear molecules, is here generalized to systems of arbitrarily shaped, rigid molecules. We compare the predictions of the theory for the $q$-vector dependence of the molecular nonergodicity parameters, calculated by solving numerically the molecular MCT equations in two different approximation schemes, with ``exact'' results calculated from a molecular dynamics simulation of supercooled water. The agreement between theory and simulation data supports the view that MCT succeeds in describing the dynamics of supercooled molecular liquids, even for network forming ones.Comment: 22 pages 4 figures Late

Heavy-light baryonic mass splittings from the lattice

We present lattice estimates of the mass of the heavy-light baryons $\Lambda_b$ and $\Xi_b$ obtained using propagating heavy quarks. For $\Lambda_b$ our result is $M_{\Lambda_b}=5.728 \pm 0.144 \pm 0.018$ GeV, after extrapolation to the continuum limit and in the quenched approximation.Comment: 3 pages postscript, Contribution to Lattice'9

Scaling Study of the Leptonic Decay Constants of Heavy-Light Mesons: A Consumers Report on Improvement Factors

A high statistics calculation, performed at $\beta =5.74,\;6.00$ and $6.26$, enables us to study the variation of the leptonic decay constants $f_P$ of heavy pseudoscalar mesons with the lattice spacing $a$. We observe only a weak $a$ dependence when the standard $\sqrt{2\kappa}$ normalization is used for the quark fields, whereas application of the Kronfeld-Mackenzie normalization induces a stronger variation with $a$. Increasing the meson mass from $1.1GeV$ to $2.3GeV$ this situation becomes even more pronounced.Comment: Lattice 93, 3 pages Latex, 2 postscript figures (epsf style