Self-referential Monte Carlo method for calculating the free energy of crystalline solids

A self-referential Monte Carlo method is described for calculating the free energy of crystalline solids. All Monte Carlo methods for the free energy of classical crystalline solids calculate the free-energy difference between a state whose free energy can be calculated relatively easily and the state of interest. Previously published methods employ either a simple model crystal, such as the Einstein crystal, or a fluid as the reference state. The self-referential method employs a radically different reference state; it is the crystalline solid of interest but with a different number of unit cells. So it calculates the free-energy difference between two crystals, differing only in their size. The aim of this work is to demonstrate this approach by application to some simple systems, namely, the face centered cubic hard sphere and Lennard-Jones crystals. However, it can potentially be applied to arbitrary crystals in both bulk and confined environments, and ultimately it could also be very efficient

Anomalous Hall Effect due to the spin chirality in the Kagom\'{e} lattice

We consider a model for a two dimensional electron gas moving on a kagom\'{e} lattice and locally coupled to a chiral magnetic texture. We show that the transverse conductivity $\sigma\_{xy}$ does not vanish even if spin-orbit coupling is not present and it may exhibit unusual behavior. Model parameters are the chirality, the number of conduction electrons and the amplitude of the local coupling. Upon varying these parameters, a topological transition characterized by change of the band Chern numbers occur. As a consequence, $\sigma\_{xy}$ can be quantized, proportional to the chirality or have a non monotonic behavior upon varying these parameters.Comment: 8 pages, 7 figure

Comparison of Dissipative Particle Dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems

In this work we compare and characterize the behavior of Langevin and Dissipative Particle Dynamics (DPD) thermostats in a broad range of non-equilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion, polymeric liquids in Poiseuille and Couette flows, and brush-melt interfaces are used as model systems to analyze the efficiency and limitations of different Langevin and DPD thermostat implementations. Widely used coarse-grained bead-spring models under good and poor solvent conditions are employed to assess the effects of the thermostats. We considered equilibrium, transient, and steady state examples for testing the ability of the thermostats to maintain constant temperature and to reproduce the underlying physical phenomena in non-equilibrium situations. The common practice of switching-off the Langevin thermostat in the flow direction is also critically revisited. The efficiency of different weight functions for the DPD thermostat is quantitatively analyzed as a function of the solvent quality and the non-equilibrium situation.Comment: 12 pages, introduction improved, references added, to appear in Phys. Rev.

Phase diagram of patchy colloids: towards empty liquids

We report theoretical and numerical evaluations of the phase diagram for patchy colloidal particles of new generation. We show that the reduction of the number of bonded nearest neighbours offers the possibility of generating liquid states (i.e. states with temperature $T$ lower than the liquid-gas critical temperature) with a vanishing occupied packing fraction ($\phi$), a case which can not be realized with spherically interacting particles. Theoretical results suggest that such reduction is accompanied by an increase of the region of stability of the liquid phase in the ($T$-$\phi$) plane, possibly favoring the establishment of homogeneous disordered materials at small $\phi$, i.e. stable equilibrium gels.Comment: 4 pages, 4 figures, revised version, accepted in Phys. Rev. Let

Static and dynamic properties of the interface between a polymer brush and a melt of identical chains

Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the melt and provide a soft deformable substrate. Polymer chains are described by a coarse-grained bead-spring model with Lennard-Jones interactions between the beads and a FENE potential between nearest neighbors along the backbone of the chains. The grafting density of the brush layer offers a way of controlling the behavior of the surface without altering the molecular interactions. We perform equilibrium and non-equilibrium Molecular Dynamics simulations at constant temperature and volume using the Dissipative Particle Dynamics thermostat. The equilibrium density profiles and the behavior under shear are studied as well as the interdigitation of the melt into the brush, the orientation on different length scales (bond vectors, radius of gyration, and end-to-end vector) of free and grafted chains, and velocity profiles. The viscosity and slippage at the interface are calculated as functions of grafting density and shear velocity.Comment: 12 pages, submitted to J Chem Phy

Molecular Dynamics Simulation of Heat-Conducting Near-Critical Fluids

Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity exhibits critical singularity in agreement with the mode-coupling theory in two dimensions. We also calculate distributions of the momentum and heat fluxes at fixed density. They indicate that liquid-like (entropy-poor) clusters move toward the warmer boundary and gas-like (entropy-rich) regions move toward the cooler boundary in a temperature gradient. This counterflow results in critical enhancement of the thermal conductivity

Investigation of the Domain Wall Fermion Approach to Chiral Gauge Theories on the Lattice

We investigate a recent proposal to construct chiral gauge theories on the lattice using domain wall fermions. We restrict ourselves to the finite volume case, in which two domain walls are present, with modes of opposite chirality on each of them. We couple the chiral fermions on only one of the domain walls to a gauge field. In order to preserve gauge invariance, we have to add a scalar field, which gives rise to additional light mirror fermion and scalar modes. We argue that in an anomaly free model these extra modes would decouple if our model possesses a so-called strong coupling symmetric phase. However, our numerical results indicate that such a phase most probably does not exist. ---- Note: 9 Postscript figures are appended as uuencoded compressed tar file.Comment: 27p. Latex; UCSD/PTH 93-28, Wash. U. HEP/93-6

Oxidation of AlInAs for current blocking in a photonic crystal laser

To make an electrically pumped photonic crystal membrane laser is a challenging task. One of the problems is how to avoid short circuiting between the p- and n-doped parts of the laser diode, when the membrane thickness is limited to 200-300nm. We propose to use the oxide of AlInAs to realize a current blocking function. In this way, based on submicron selective area re-growth, we aim for electrically injected photonic crystal lasers with high output power, small threshold currents and low power consumption. Here results are presented on the oxidation of AlInAs. The results show that it is feasible to use the oxide of AlInAs for current blocking in an InP-based membrane photonic crystal laser

Phase Coexistence of a Stockmayer Fluid in an Applied Field

We examine two aspects of Stockmayer fluids which consists of point dipoles that additionally interact via an attractive Lennard-Jones potential. We perform Monte Carlo simulations to examine the effect of an applied field on the liquid-gas phase coexistence and show that a magnetic fluid phase does exist in the absence of an applied field. As part of the search for the magnetic fluid phase, we perform Gibbs ensemble simulations to determine phase coexistence curves at large dipole moments, $\mu$. The critical temperature is found to depend linearly on $\mu^2$ for intermediate values of $\mu$ beyond the initial nonlinear behavior near $\mu=0$ and less than the $\mu$ where no liquid-gas phase coexistence has been found. For phase coexistence in an applied field, the critical temperatures as a function of the applied field for two different $\mu$ are mapped onto a single curve. The critical densities hardly change as a function of applied field. We also verify that in an applied field the liquid droplets within the two phase coexistence region become elongated in the direction of the field.Comment: 23 pages, ReVTeX, 7 figure

Lattice QCD with Ginsparg-Wilson fermions

Lattice QCD using fermions whose Dirac operator obeys the Ginsparg-Wilson relation, is perhaps the best known formulation of QCD with a finite cutoff. It reproduces all the low energy QCD phenomenology associated with chiral symmetry at finite lattice spacings. In particular it explains the origin of massless pions due to spontaneous chiral symmetry breaking and leads to new ways to approach the U(1) problem on the lattice. Here we show these results in the path integral formulation and derive for the first time in lattice QCD a known formal continuum relation between the chiral condensate and the topological susceptibility. This relation leads to predictions for the critical behavior of the topological susceptibility near the phase transition and can now be checked in Monte-Carlo simulations even at finite lattice spacings.Comment: 6 pages, REVTEX. Added a new section on the critical behavior of the zero modes near T_c with various flavors. This version will appear in Phys. Rev.