Crystallization of the Wahnstr\"om Binary Lennard-Jones Liquid

We report observation of crystallization of the glass-forming binary Lennard-Jones liquid first used by Wahnstr\"om [G. Wahnstr\"om, Phys. Rev. A 44, 3752 (1991)]. Molecular dynamics simulations of the metastable liquid on a timescale of microseconds were performed. The liquid crystallized spontaneously. The crystal structure was identified as MgZn_2. Formation of transient crystallites is observed in the liquid. The crystallization is investigate at different temperatures and compositions. At high temperature the rate of crystallite formation is the limiting factor, while at low temperature the limiting factor is growth rate. The melting temperature of the crystal is estimated to be T_m=0.93 at rho=0.82. The maximum crystallization rate of the A_2B composition is T=0.60+/-0.02.Comment: 4 pages, 4 figures; corrected typo

Strong pressure-energy correlations in liquids as a configuration space property: Simulations of temperature down jumps and crystallization

Computer simulations recently revealed that several liquids exhibit strong correlations between virial and potential energy equilibrium fluctuations in the NVT ensemble [U. R. Pedersen {\it et al.}, Phys. Rev. Lett. {\bf 100}, 015701 (2008)]. In order to investigate whether these correlations are present also far from equilibrium constant-volume aging following a temperature down jump from equilibrium was simulated for two strongly correlating liquids, an asymmetric dumbbell model and Lewis-Wahnstr{\"o}m OTP, as well as for SPC water that is not strongly correlating. For the two strongly correlating liquids virial and potential energy follow each other closely during the aging towards equilibrium. For SPC water, on the other hand, virial and potential energy vary with little correlation as the system ages towards equilibrium. Further proof that strong pressure-energy correlations express a configuration space property comes from monitoring pressure and energy during the crystallization (reported here for the first time) of supercooled Lewis-Wahnstr{\"o}m OTP at constant temperature

Tur\'an Graphs, Stability Number, and Fibonacci Index

The Fibonacci index of a graph is the number of its stable sets. This parameter is widely studied and has applications in chemical graph theory. In this paper, we establish tight upper bounds for the Fibonacci index in terms of the stability number and the order of general graphs and connected graphs. Tur\'an graphs frequently appear in extremal graph theory. We show that Tur\'an graphs and a connected variant of them are also extremal for these particular problems.Comment: 11 pages, 3 figure

Finite element analysis of stress distribution and the effects of geometry in a laser-generated single-stage ceramic tile grout seal using ANSYS

Optimisation of the geometry (curvature of the vitrified enamel layer) of a laser-generated single-stage ceramic tile grout seal has carried out with a finite element (FE) model. The overall load bearing capacities and load-displacement plots of three selected geometries were determined experimentally by the indentation technique. Simultaneously, a FE model was developed utilising the commercial ANSYS package to simulate the indentation. Although the load-displacement plots generated by the FE model consistently displayed stiffer identities than the experimentally obtained results, there was reasonably close agreement between the two sets of results. Stress distribution profiles of the three FE models at failure loads were analysed and correlated so as to draw an implication on the prediction of a catastrophic failure through an analysis of FE-generated stress distribution profiles. It was observed that although increased curvatures of the vitrified enamel layer do enhance the overall load-bearing capacity of the single-stage ceramic tile grout seal and bring about a lower nominal stress, there is a higher build up in stress concentration at the apex that would inevitably reduce the load-bearing capacity of the enamel glaze. Consequently, the optimum geometry of the vitrified enamel layer was determined to be flat

Analytical and experimental comparisons between the frequency-modulated–frequency-shift measurement and the pulsed-wave–time-shift measurement Doppler systems

In previous publications, a new echo-ranging Doppler system based on transmission of repetitive coherent frequency-modulated (FM) sinusoids in two different implementations was presented. One of these implementations, the frequency-modulated-frequency-shift measurement (FM-fsm) Doppler system is, in this paper, compared with its pulsed-wave counterpart, the pulsed-wave-time-shift measurement (PW-tsm) Doppler system. When using transmitted PW and FM signals with a Gaussian envelope, the parallelism. between the two systems can be stated explicitly and comparison can be made between the main performance indices for the two Doppler systems. the performance of the FM and PW Doppler systems is evaluated by means of numerical simulation and measurements of actual flow profiles. the results indicate that the two Doppler systems have very similar levels of performance

Experimental and numerical study of error fields in the CNT stellarator

Sources of error fields were indirectly inferred in a stellarator by reconciling computed and numerical flux surfaces. Sources considered so far include the displacements and tilts (but not the deformations, yet) of the four circular coils featured in the simple CNT stellarator. The flux surfaces were measured by means of an electron beam and phosphor rod, and were computed by means of a Biot-Savart field-line tracing code. If the ideal coil locations and orientations are used in the computation, agreement with measurements is poor. Discrepancies are ascribed to errors in the positioning and orientation of the in-vessel interlocked coils. To that end, an iterative numerical method was developed. A Newton-Raphson algorithm searches for the coils' displacements and tilts that minimize the discrepancy between the measured and computed flux surfaces. This method was verified by misplacing and tilting the coils in a numerical model of CNT, calculating the flux surfaces that they generated, and testing the algorithm's ability to deduce the coils' displacements and tilts. Subsequently, the numerical method was applied to the experimental data, arriving at a set of coil displacements whose resulting field errors exhibited significantly improved quantitative and qualitative agreement with experimental results.Comment: Special Issue on the 20th International Stellarator-Heliotron Worksho

A repulsive reference potential reproducing the dynamics of a liquid with attractions

A well-known result of liquid state theory is that the structure of dense fluids is mainly determined by repulsive forces. The WCA potential, which cuts intermolecular potentials at their minima, is therefore often used as a reference. However, this reference gives quite wrong results for the viscous dynamics of the Kob-Andersen binary Lennard-Jones liquid [Berthier and Tarjus, Phys. Rev. Lett. 103, 170601 (2009)]. We show that repulsive inverse-power law potentials provide a useful reference for this liquid by reproducing its structure, dynamics, and isochoric heat capacity

Pressure-energy correlations in liquids. V. Isomorphs in generalized Lennard-Jones systems

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. v131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs", which are curves in the phase diagram along which structure, dynamics, and some thermodynamic properties are invariant in reduced units. In the present paper, using the fact that reduced-unit radial distribution functions are isomorph invariant, we derive an expression for the shapes of isomorphs in the WU phase diagram of generalized Lennard-Jones systems of one or more types of particles. The isomorph shape depends only on the Lennard-Jones exponents; thus all isomorphs of standard Lennard-Jones systems (with exponents 12 and 6) can be scaled onto to a single curve. Two applications are given. One is testing the prediction that the solid-liquid coexistence curve follows an isomorph by comparing to recent simulations by Ahmed and Sadus [J. Chem. Phys. v131, 174504 (2009)]. Excellent agreement is found on the liquid side of the coexistence, whereas the agreement is worse on the solid side. A second application is the derivation of an approximate equation of state for generalized Lennard-Jones systems by combining the isomorph theory with the Rosenfeld-Tarazona expression for the temperature dependence of potential energy on isochores. It is shown that the new equation of state agrees well with simulations.Comment: 12 pages, 14 figures, Section on solid-liquid coexistence expande