508 research outputs found
Binary continuous random networks
Many properties of disordered materials can be understood by looking at
idealized structural models, in which the strain is as small as is possible in
the absence of long-range order. For covalent amorphous semiconductors and
glasses, such an idealized structural model, the continuous-random network, was
introduced 70 years ago by Zachariasen. In this model, each atom is placed in a
crystal-like local environment, with perfect coordination and chemical
ordering, yet longer-range order is nonexistent. Defects, such as missing or
added bonds, or chemical mismatches, however, are not accounted for. In this
paper we explore under which conditions the idealized CRN model without defects
captures the properties of the material, and under which conditions defects are
an inherent part of the idealized model. We find that the density of defects in
tetrahedral networks does not vary smoothly with variations in the interaction
strengths, but jumps from close-to-zero to a finite density. Consequently, in
certain materials, defects do not play a role except for being thermodynamical
excitations, whereas in others they are a fundamental ingredient of the ideal
structure.Comment: Article in honor of Mike Thorpe's 60th birthday (to appear in J.
Phys: Cond Matt.
Epidemiology of coagulase-negative staphylococci intramammary infection in dairy cattle and the effect of bacteriological culture misclassification
Total coliform and Escherichia coli contamination in rural well water: Analysis for passive surveillance
With increasing stress on our water resources and recent waterborne disease outbreaks, understanding the epidemiology of waterborne pathogens is crucial to build surveillance systems. The purpose of this study was to explore techniques for describing microbial water quality in rural drinking water wells, based on spatiotemporal analysis, time series analysis and relative risk mapping. Tests results for Escherichia coli and coliforms from private and small public well water samples, collected between 2004 and 2012 in Alberta, Canada, were used for the analysis. Overall, 14.6 and 1.5% of the wells were total coliform and E. coli-positive, respectively. Private well samples were more often total coliform or E. coli-positive compared with untreated public well samples. Using relative risk mapping we were able to identify areas of higher risk for bacterial contamination of groundwater in the province not previously identified. Incorporation of time series analysis demonstrated peak contamination occurring for E. coli in July and a later peak for total coliforms in September, suggesting a temporal dissociation between these indicators in terms of groundwater quality, and highlighting the potential need to increase monitoring during certain periods of the year
Event-based relaxation of continuous disordered systems
A computational approach is presented to obtain energy-minimized structures
in glassy materials. This approach, the activation-relaxation technique (ART),
achieves its efficiency by focusing on significant changes in the microscopic
structure (events). The application of ART is illustrated with two examples:
the structure of amorphous silicon, and the structure of Ni80P20, a metallic
glass.Comment: 4 pages, revtex, epsf.sty, 3 figure
Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
A detailed description of the activation-relaxation technique (ART) is
presented. This method defines events in the configurational energy landscape
of disordered materials, such as a-Si, glasses and polymers, in a two-step
process: first, a configuration is activated from a local minimum to a nearby
saddle-point; next, the configuration is relaxed to a new minimum; this allows
for jumps over energy barriers much higher than what can be reached with
standard techniques. Such events can serve as basic steps in equilibrium and
kinetic Monte Carlo schemes.Comment: 7 pages, 2 postscript figure
Amplitude and Frequency Spectrum of Thermal Fluctuations of A Translocating RNA Molecule
Using a combination of theory and computer simulations, we study the
translocation of an RNA molecule, pulled through a solid-state nanopore by an
optical tweezer, as a method to determine its secondary structure. The
resolution with which the elements of the secondary structure can be determined
is limited by thermal fluctuations. We present a detailed study of these
thermal fluctuations, including the frequency spectrum, and show that these
rule out single-nucleotide resolution under the experimental conditions which
we simulated. Two possible ways to improve this resolution are strong
stretching of the RNA with a back-pulling voltage across the membrane, and
stiffening of the translocated part of the RNA by biochemical means.Comment: Significantly expanded compared to previous version, 13 pages, 4
figures, to appear in J. Phys.: Condens. Matte
Monte Carlo Simulations of Conformal Theory Predictions for the 3-state Potts and Ising Models
The critical properties of the 2D Ising and 3-state Potts models are
investigated using Monte Carlo simulations. Special interest is given to
measurement of 3-point correlation functions and associated universal objects,
i.e. structure constants. The results agree well with predictions coming from
conformal field theory confirming, for these examples, the correctness of the
Coulomb gas formalism and the bootstrap method.Comment: 11 pages, 6 Postscript figures, uses Revte
Properties of a continuous-random-network model for amorphous systems
We use a Monte Carlo bond-switching method to study systematically the
thermodynamic properties of a "continuous random network" model, the canonical
model for such amorphous systems as a-Si and a-SiO. Simulations show
first-order "melting" into an amorphous state, and clear evidence for a glass
transition in the supercooled liquid. The random-network model is also extended
to study heterogeneous structures, such as the interface between amorphous and
crystalline Si.Comment: Revtex file with 4 figure
Determination of the exponent gamma for SAWs on the two-dimensional Manhattan lattice
We present a high-statistics Monte Carlo determination of the exponent gamma
for self-avoiding walks on a Manhattan lattice in two dimensions. A
conservative estimate is \gamma \gtapprox 1.3425(3), in agreement with the
universal value 43/32 on regular lattices, but in conflict with predictions
from conformal field theory and with a recent estimate from exact enumerations.
We find strong corrections to scaling that seem to indicate the presence of a
non-analytic exponent Delta < 1. If we assume Delta = 11/16 we find gamma =
1.3436(3), where the error is purely statistical.Comment: 24 pages, LaTeX2e, 4 figure
Topology of amorphous tetrahedral semiconductors on intermediate lengthscales
Using the recently-proposed ``activation-relaxation technique'' for
optimizing complex structures, we develop a structural model appropriate to
a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and
possesses an almost perfect coordination of four. The model is found to be
superior to structures obtained from much more computer-intensive tight-binding
or quantum molecular-dynamics simulations. For the elemental system a-Si, where
wrong bonds do not exist, the cost in elastic energy for removing odd-membered
rings is such that the traditional continuous-random network is appropriate.
Our study thus provides, for the first time, direct information on the nature
of intermediate-range topology in amorphous tetrahedral semiconductors.Comment: 4 pages, Latex and 2 postscript figure
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