Search results for "Computer simulation"
showing 10 items of 1054 documents
How to define variation of physical properties normal to an undulating one-dimensional object.
2009
One-dimensional flexible objects are abundant in physics, from polymers to vortex lines to defect lines and many more. These objects structure their environment and it is natural to assume that the influence these objects exert on their environment depends on the distance from the line-object. But how should this be defined? We argue here that there is an intrinsic length scale along the undulating line that is a measure of its "stiffness" (i.e., orientational persistence), which yields a natural way of defining the variation of physical properties normal to the undulating line. We exemplify how this normal variation can be determined from a computer simulation for the case of a so-called b…
Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization
2016
International audience; We report a computational investigation of the hydrogen abstraction (H-abstraction) induced by triplet benzophenone (3BP) on thymine nucleobase and backbone sugar. The chemical process is studied using both high level multiconfigurational perturbation and density functional theory. Both methods show good agreement in predicting small kinetic barriers. Furthermore the behavior of benzophenone in DNA is simulated using molecular dynamics and hybrid quantum mechanics/molecular mechanics methods. The accessibility of benzophenone to the labile hydrogens within B-DNA is demonstrated, as well as the driving force for this reaction. We evidence a strong dependence of the H-…
Modeling of an annular photocatalytic reactor for water purification: oxidation of pesticides.
2004
Photocatalytic oxidation (PCO) over titanium dioxide (TiO2) is a “green” sustainable process for the treatment and purification of water and wastewater. However, the application of PCO for wastewater treatment on an industrial scale is currently hindered by a lack of simple mathematical models that can be readily applied to reactor design. Current models are either too simplistic or too rigorous to be useful in photocatalytic reactor design, scale-up, and optimization. In this paper a simple mathematical model is presented for slurry, annular, photocatalytic reactors that still retains the essential elements of a rigorous approach while providing simple solutions. The model extends the appl…
Analysis of the human a-wave ERG component
2006
The a-wave is one of the main issues of research in the field of ocular electrophysiology, since it is strictly connected with early photoreceptoral activities. The present study proposes mathematical methods that analyse this component in human subjects, and supports experimental evidence relating to possible correlations among the responses of photoreceptoral units under a light stimulus. The investigation is organized in two parts: the first part concerns the onset and the initial slope, up to the first minimum (about 10-15 ms), the second part deals with the main portion of the wave, up to about 30 ms. In both cases, the a-waves, recorded at various levels of luminance, have been fitted…
Experimental signature of optical wave thermalization through supercontinuum generation in photonic crystal fiber
2009
International audience; We report an experimental, numerical and theoretical study of the incoherent regime of supercontinuum generation in a two zero dispersion wavelengths fiber. By using a simple experimental setup, we show that the phenomenon of spectral broadening inherent to supercontinuum generation can be described as a thermalization process, which is characterized by an irreversible evolution of the optical field towards a thermal equilibrium state. In particular, the thermodynamic equilibrium spectrum predicted by the kinetic wave theory is characterized by a double peak structure, which has been found in quantitative agreement with the numerical simulations without adjustable pa…
Spatio-Chromatic Adaptation via Higher-Order Canonical Correlation Analysis of Natural Images
2014
Independent component and canonical correlation analysis are two general-purpose statistical methods with wide applicability. In neuroscience, independent component analysis of chromatic natural images explains the spatio-chromatic structure of primary cortical receptive fields in terms of properties of the visual environment. Canonical correlation analysis explains similarly chromatic adaptation to different illuminations. But, as we show in this paper, neither of the two methods generalizes well to explain both spatio-chromatic processing and adaptation at the same time. We propose a statistical method which combines the desirable properties of independent component and canonical correlat…
Implementations of a novel algorithm for colour constancy
1997
AbstractIn agreement with the principles of the relativistic model proposed by Creutzfeldtet al., with the photometric rule (lightness anchoring rule) and with the influence of simultaneous contrast in the appearance of a visual scene, we propose a first-stage mechanism yielding substantial colour constancy. We have defined a set of first-stage colour descriptors, and to test their utility, we have performed a simulation using a Machine Vision System (MVS). The statistical stability of the descriptors for Munsell samples under different illuminants is good.
Modeling Listeners’ Emotional Response to Music
2012
An overview of the computational prediction of emotional responses to music is presented. Communication of emotions by music has received a great deal of attention during the last years and a large number of empirical studies have described the role of individual features (tempo, mode, articulation, timbre) in predicting the emotions suggested or invoked by the music. However, unlike the present work, relatively few studies have attempted to model continua of expressed emotions using a variety of musical features from audio-based representations in a correlation design. The construction of the computational model is divided into four separate phases, with a different focus for evaluation. T…
Accounting for haplotype phase uncertainty in linkage disequilibrium estimation
2007
The characterization of linkage disequilibrium (LD) is applied in a variety of studies including the identification of molecular determinants of the local recombination rate, the migration and population history of populations, and the role of positive selection in adaptation. LD suffers from the phase uncertainty of the haplotypes used in its calculation, which reflects limitations of the algorithms used for haplotype estimation. We introduce a LD calculation method, which deals with phase uncertainty by weighting all possible haplotype pairs according to their estimated probabilities as evaluated by PHASE. In contrast to the expectation-maximization (EM) algorithm as implemented in the HA…
Two-step impact of Amphotericin B (AmB) on lipid membranes: ESR experiment and computer simulations.
2013
In this study, the electron spin resonance (ESR) method was used to examine the effect of Amphotericin B (AmB) molecules on the fluidity of model membranes made of dipalmitoylphosphatidylcholine (DPPC). The changes occurring under increased AmB concentrations in the spectroscopic parameters of spin probes placed in liposomes were determined. Three probes were used, penetrating the membrane at different depths which allowed the changes in its fluidity to be found in the transverse section. A computer model of the surface layer of membrane, with AmB admixture, was developed and subjected to computer simulation. The effect of changing concentration of the admixture on the binding energy in the…