Search results for "canonical"
showing 10 items of 221 documents
Surface Charge Density and Electrokinetic Potential of Highly Charged Minerals: Experiments and Monte Carlo Simulations on Calcium Silicate Hydrate
2006
International audience; In this paper, we are concerned with the charging and electrokinetic behavior of colloidal particles exhibiting a high surface charge in the alkaline pH range. For such particles, a theoretical approach has been developed in the framework of the primitive model. The charging and electrokinetic behavior of the particles are determined by the use of a Monte Carlo simulation in a grand canonical ensemble and compared with those obtained through the mean field theory. One of the most common colloidal particles has been chosen to test our theoretical approach. That is calcium silicate hydrate (C−S−H) which is the main component of hydrated cement and is known for being re…
Natural variation of profundal macroinvertebrate communities in boreal lakes is related to lake morphometry: implications for bioassessment
2009
Modern biological assessment of aquatic systems is often based on the reference condition approach, which requires characterization of biota in undisturbed conditions. For this approach, it is essential to recognize the origins and degree of natural variation in communities. We used data from 55 minimally disturbed Finnish lake basins to investigate the natural variation of profundal macroinvertebrate community composition in relation to environmental factors. Partial canonical correspondence analysis showed that most (68% combined, 39% uniquely) of the total explained compositional variation (29%) was correlated with environmental variables insensitive to human activities, especially lake …
Distribution and habitat selection of wintering birds in urban environments
1998
Habitat selection of wintering land-birds was studied in 31 human settlements in Finland. A total of 26 wintering bird species representing 5155 individuals were observed. Between-year variation (CVB%) and short-term fluctuation within one winter (CVW%) in species richness (CVB=10% CVW=15%) were low, as were total numbers of birds (CVB=22% CVW=24%) and populations of the most common bird species (CVB=20–40% CVW=15–47%). The most abundant bird species (e.g., Passer domesticus, Parus major and Pica pica) occurred in most of the study sites. The total densities of omnivorous birds, sedentary birds and bird species that commonly use feeding tables were higher in a heavily urbanized areas than i…
Semiflexible polymers confined in a slit pore with attractive walls: two-dimensional liquid crystalline order versus capillary nematization
2017
Semiflexible polymers under good solvent conditions interacting with attractive planar surfaces are investigated by Molecular Dynamics (MD) simulations and classical Density Functional Theory (DFT). A bead-spring type potential complemented by a bending potential is used, allowing variation of chain stiffness from completely flexible coils to rod-like polymers whose persistence length by far exceeds their contour length. Solvent is only implicitly included, monomer-monomer interactions being purely repulsive, while two types of attractive wall-monomer interactions are considered: (i) a strongly attractive Mie-type potential, appropriate for a strictly structureless wall, and (ii) a corrugat…
Two-state protein-like folding of a homopolymer chain
2010
Many small proteins fold via a first-order "all-or-none" transition directly from an expanded coil to a compact native state. Here we study an analogous direct freezing transition from an expanded coil to a compact crystallite for a simple flexible homopolymer. Wang-Landau sampling is used to construct the 1D density of states for square-well chains of length 128. Analysis within both the micro-canonical and canonical ensembles shows that, for a chain with sufficiently short-range interactions, the usual polymer collapse transition is preempted by a direct freezing or "folding" transition. A 2D free-energy landscape, built via subsequent multi-canonical sampling, reveals a dominant folding …
An operator-like description of love affairs
2010
We adopt the so--called \emph{occupation number representation}, originally used in quantum mechanics and recently considered in the description of stock markets, in the analysis of the dynamics of love relations. We start with a simple model, involving two actors (Alice and Bob): in the linear case we obtain periodic dynamics, whereas in the nonlinear regime either periodic or quasiperiodic solutions are found. Then we extend the model to a love triangle involving Alice, Bob and a third actress, Carla. Interesting features appear, and in particular we find analytical conditions for the linear model of love triangle to have periodic or quasiperiodic solutions. Numerical solutions are exhibi…
Equation of State for Macromolecules of Variable Flexibility in Good Solvents: A Comparison of Techniques for Monte Carlo Simulations of Lattice Mode…
2007
The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chain length N=20) we study the influence of various choices for the chain stiffness on the equation of state. Three techniques are applied and compared in order to critically assess their efficiency and accuracy: the repulsive wall method, the thermodynamic integration method (which rests on the feasibility of simulations in the grand canonical ensemble), and the recently advocated sedimentation equilibrium method, which records the density profile in an external (e.g. gravitation-like) field and infers, via a local …
Removal of Resonances
2001
From the perturbative procedure in the last chapter we have learned that in the proximity of resonances of the unperturbed system, resonant denominators appear in the expression for the adiabatic invariants. We now wish to begin to locally remove such resonances by trying, with the help of a canonical transformation, to go to a coordinate system which rotates with the resonant frequency.
Free fields via canonical transformations of matter-coupled two-dimensional dilaton gravity models
1998
It is shown that the 1+1-dimensional matter-coupled Jackiw-Teitelboim model and the model with an exponential potential can be converted by means of appropriate canonical transformations into a bosonic string theory propagating on a flat target space with an indefinite signature. This makes it possible to consistently quantize these models in the functional Schroedinger representation thus generalizing recent results on CGHS theory.
Elastic constants from microscopic strain fluctuations
1999
Fluctuations of the instantaneous local Lagrangian strain $\epsilon_{ij}(\bf{r},t)$, measured with respect to a static ``reference'' lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse- grained by averaging them within subsystems (of size $L_b$) of a system (of total size $L$) in the canonical ensemble. Using a simple finite size scaling theory we predict the behaviour of the fluctuations $$ as a function of $L_b/L$ and extract elastic constants of the system {\em in the thermodynamic limit} at nonzero temperature. Our method is simple to implement, efficient and general e…