Fitting Effective Diffusion Models to Data Associated with a "Glassy Potential": Estimation, Classical Inference Procedures and Some Heuristics

A variety of researchers have successfully obtained the parameters of low dimensional diffusion models using the data that comes out of atomistic simulations. This naturally raises a variety of questions about efficient estimation, goodness-of-fit tests, and confidence interval estimation. The first part of this article uses maximum likelihood estimation to obtain the parameters of a diffusion model from a scalar time series. I address numerical issues associated with attempting to realize asymptotic statistics results with moderate sample sizes in the presence of exact and approximated transition densities. Approximate transition densities are used because the analytic solution of a transition density associated with a parametric diffusion model is often unknown.I am primarily interested in how well the deterministic transition density expansions of Ait-Sahalia capture the curvature of the transition density in (idealized) situations that occur when one carries out simulations in the presence of a "glassy" interaction potential. Accurate approximation of the curvature of the transition density is desirable because it can be used to quantify the goodness-of-fit of the model and to calculate asymptotic confidence intervals of the estimated parameters. The second part of this paper contributes a heuristic estimation technique for approximating a nonlinear diffusion model. A "global" nonlinear model is obtained by taking a batch of time series and applying simple local models to portions of the data. I demonstrate the technique on a diffusion model with a known transition density and on data generated by the Stochastic Simulation Algorithm.Comment: 30 pages 10 figures Submitted to SIAM MMS (typos removed and slightly shortened

On the mechanical behaviour of thin perforated plates and their application in silicon condenser microphones

In this paper an alternative approach to the modelling of plates with a large number of holes is presented. By means of plate theory, it is shown that perforated plates can be modelled by conventional orthotropic plates with modified elastic properties. The modification of the elastic constants is derived by equalizing the strain-energy of the perforated and the orthotropic plate. The model obtained is then compared with previous methods and applied in the electrochemical simulation of a silicon micromachined microphone structure. The microphone structures are simulated numerically, using an algorithm based on finite differences

Organic field-testing of compounds to control apple scab (Venturia inaequalis) in combination with alleyway cover crops

To find new potential fungicides acceptable to organic production preventing apple scab (Venturia inaequalis) infections on leaf and fruits during primary apple scab infection period. The trials were carried out in combination with different cover crop treatments in single-tree plots. The formerly resistant variety ‘Delorina’ on rootstock M9, planted 1995 at a planting distance of 3.3 m x 1.6 m, unfertilized and with mechanical weed cleaning in the tree row, were used. The experimental orchard is located at Research Centre Aarslev (100 27´ E, 550 18´N)

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

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

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

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