Search results for " Simulation"
showing 10 items of 4034 documents
Quantum walk on the line through potential barriers
2015
Quantum walks are well-known for their ballistic dispersion, traveling $\Theta(t)$ away in $t$ steps, which is quadratically faster than a classical random walk's diffusive spreading. In physical implementations of the walk, however, the particle may need to tunnel through a potential barrier to hop, and a naive calculation suggests this could eliminate the ballistic transport. We show by explicit calculation, however, that such a loss does not occur. Rather, the $\Theta(t)$ dispersion is retained, with only the coefficient changing, which additionally gives a way to detect and quantify the hopping errors in experiments.
Modeling of anaerobic degradation of solid slaughterhouse waste: inhibition effects of long-chain fatty acids or ammonia.
2003
The anaerobic bioconversion of solid poultry slaughterhouse wastes was kinetically investigated. The modified version ofMETHANEsimulation model was applied for description of experimental data in mesophilic laboratory digester and assays. Additionally, stages of formation and consumption of long chain fatty acids (LCFA) were included in the model. Batch data on volatile solids, ammonium, acetate, butyrate, propionate, LCFA concentrations, pH level, cumulative volume, and methane partial pressure were used for model calibration. As a reference, the model was used to describe digestion of solid sorted household waste. Simulation results showed that an inhibition of polymer hydrolysis by volat…
Toward a Quality Guide to Facilitate the Transference of Analytical Methods from Research to Testing Laboratories: A Case Study
2009
Abstract At present, there is no single viewpoint that defines QA strategies in analytical chemistry. On the other hand, there are no unique protocols defining a set of analytical tasks and decision criteria to be performed during the method development phase (e.g., by a single research laboratory) in order to facilitate the transference to the testing laboratories intending to adapt, validate, and routinely use this method. This study proposes general criteria, a priori valid for any developed method, recommended as a provisional quality guide containing the minimum internal tasks necessary to publish new analytical method results. As an application, the selection of some basic internal qu…
Energy-Efficiency and Coverage Quality Management for Reliable Diagnostics in Wireless Sensor Networks
2020
International audience; The processing of data and signals provided by sensors aims at extracting rnrelevant features which can be used to assess and diagnose the health state rnof the monitored targets. Nevertheless, Wireless Sensor Networks (WSNs) present rna number of shortcomings that have an impact on the quality of the gathered rndata at the sink level, leading to imprecise diagnostics rnof the observed targets. To improve data accuracy, two main critical and related issues, namely the energy consumption and coverage quality, need to be considered. The goal is to maximize the network lifetime while guaranteeing the complete coverage of all the targets. Unfortunately, these performance…
Heterogeneity in general practitioners’ preferences for quality improvement programs: a choice experiment and policy simulation in France
2016
International audience; Despite increasing popularity, quality improvement programs (QIP) have had modest and variable impacts on enhancing the quality of physician practice. We investigate the heterogeneity of physicians’ preferences as a potential explanation of these mixed results in France, where the national voluntary QIP – the CAPI – has been cancelled due to its unpopularity. We rely on a discrete choice experiment to elicit heterogeneity in physicians’ preferences for the financial and non-financial components of QIP. Using mixed and latent class logit models, results show that the two models should be used in concert to shed light on different aspects of the heterogeneity in prefer…
A nanodosimetric model of radiation-induced clustered DNA damage yields
2010
International audience; We present a nanodosimetric model for predicting the yield of double strand breaks (DSBs) and non-DSB clustered damages induced in irradiated DNA. The model uses experimental ionization cluster size distributions measured in a gas model by an ion counting nanodosimeter or, alternatively, distributions simulated by a Monte Carlo track structure code developed to simulate the nanodosimeter. The model is based on a straightforward combinatorial approach translating ionizations, as measured or simulated in a sensitive gas volume, to lesions in a DNA segment of one-two helical turns considered equivalent to the sensitive volume of the nanodosimeter. The two model paramete…
Mechanical unfolding pathway of a model β-peptide foldamer.
2015
Foldamers constructed from oligomers of β-peptides form stable secondary helix structures already for small chain lengths, which makes them ideal candidates for the investigation of the (un)folding of polypeptides. Here, the results of molecular simulations of the mechanical unfolding of a β-heptapeptide in methanol solvent revealing the detailed unfolding pathway are reported. The unfolding process is shown to proceed via a stable intermediate even for such a small system. This result is arrived at performing non-equilibrium force ramp simulations employing different pulling velocities and also using standard calculations of the potential of mean force, i.e., the free energy as a function …
Structure and Matrix Isolation Infrared Spectrum of Formyl Fluoride Dimer: Blue-Shift of the C−H Stretching Frequency
2006
Infrared spectroscopy (IR) of formyl fluoride (HCOF) dimer is studied in low-temperature argon and krypton matrixes. New IR absorptions, ca. 17 cm(-1) blue shifted from the monomer C-H stretching fundamental, are assigned to the HCOF dimer. The MP2/6-311++G calculations were utilized to define structures and harmonic frequencies of various HCOF dimers. Among the four optimized structures, the dimer having two C-H...O hydrogen bonds possesses strongest intermolecular bonding. The calculated harmonic frequencies of this dimer structure are shifted from the monomer similarly as observed in the experiment. Thus, we suggest that the experimentally observed blue shifted C-H bands belong to the di…
Conformational Changes of a Single Semiflexible Macromolecule Near an Adsorbing Surface: A Monte Carlo Simulation
2009
The properties of a single semiflexible chain tethered to a planar surface with a long-ranged attractive potential are studied by means of Monte Carlo simulations. We employ the bond fluctuation lattice model and the Wang-Landau sampling technique. We present the diagram of states for semiflexible chains consisting of N = 64 and 128 monomer units as a function of temperature T and strength of the adsorption potential, epsilon(w), and also compare this with the diagram of states for flexible chains of these two lengths. The diagram of states consists of the regions of a coil, liquid globule, solid isotropic globule, adsorbed coil, and quasi-two-dimensional solid globule with nematic bond ord…
Interface and Surface Properties of Short Polymers in Solution: Monte Carlo Simulations and Self-Consistent Field Theory
2000
We investigate the structure and thermodynamics of inhomogeneous polymer solutions in the framework of a coarse-grained off-lattice model. Properties of the liquidvapor interface and the packing of...