Search results for "SIMULATION"
showing 10 items of 5095 documents
Air-kerma evaluation at the maze entrance of HDR brachytherapy facilities.
2014
In the absence of procedures for evaluating the design of brachytherapy (BT) facilities for radiation protection purposes, the methodology used for external beam radiotherapy facilities is often adapted. The purpose of this study is to adapt the NCRP 151 methodology for estimating the air-kerma rate at the door in BT facilities. Such methodology was checked against Monte Carlo (MC) techniques using the code Geant4. Five different facility designs were studied for (192)Ir and (60)Co HDR applications to account for several different bunker layouts.For the estimation of the lead thickness needed at the door, the use of transmission data for the real spectra at the door instead of the ones emit…
Les modèles climatiques régionaux : outils de décomposition des échelles spatio-temporelles.
2011
11 pages; National audience; Les modèles climatiques régionaux sont des outils de désagrégation des champs géophysiques, résolvant les équations de la thermodynamique atmosphérique dans le but de simuler à des échelles fines des champs surfaciques tels que la pluviométrie. Prenant à la fois en compte les échelles larges imposées aux bornes du domaine et les échelles plus fines à l'intérieur du domaine (topographie, occupation du sol, types de sol, ...), ces outils sont particulièrement pertinents pour séparer le signal forcé du bruit stochastique inhérent au système climatique. Une méthodologie est ici proposée pour distinguer les différentes échelles spatio-temporelles de la variabilité cl…
Véhicule autonome et simulation des mobilités : vers de nouveaux modèles
2018
International audience; Technologie de rupture, le véhicule autonome prend part dans l’une des neuf solutions industrielles de la « Nouvelle France industrielle » de 2016 et se voit doté d’un investissement conséquent de l’Etat français via, notamment, l’institut pour la transition écologique VEDECOM créé en 2014. Si les premiers tests sur circuit furent conduits dès les années 1960 au Japon et en Europe (Stanley, 2013), le concept originel du véhicule autonome émane de General Motors lors de la World’s Fair de New York en 1939 (Anderson et al., 2014). Il faut néanmoins attendre les années 2000 et le DARPA Challenge pour que le véhicule autonome connaisse un réel engouement comme en témoign…
Trois modèles pour mieux comprendre la localisation des commerces de détail en milieu urbain
2003
Three models are proposed to offer a better understanding of urban retail location dynamics. Each corresponds to one step in a methodological progression, the presentation of which is the central concern of this paper. The first step consists in modelling the general processes behind urban retail location patterns. The second step identifies the main retail location rules and defines the structure of the third model. Whereas the results of the two first steps are mainly conceptual, the mathematical nature of the last model allows for simulations.
Transport properties of 2F = F2 in a temperature gradient as studied by molecular dynamics simulations
2007
International audience; We calculate transport properties of a reacting mixture of F and F2 from results of nonequilibrium molecular dynamics simulations. The reaction investigated is controlled by thermal diffusion and is close to local chemical equilibrium. The simulations show that a formulation of the transport problem in terms of classical non-equilibrium thermodynamics theory is sound. The chemical reaction has a large effect on the magnitude and temperature dependence of the thermal conductivity and the interdiffusion coefficient. The increase in the thermal conductivity in the presence of the chemical reaction, can be understood as a response to an imposed temperature gradient, whic…
Design and Synthesis of Novel 1,3-Thiazole and 2-Hydrazinyl-1,3-Thiazole Derivatives as Anti-
2019
In the context of there being a limited number of clinically approved drugs for the treatment of Candida sp.-based infections, along with the rapid development of resistance to the existing antifungals, two novel series of 4-phenyl-1,3-thiazole and 2-hydrazinyl-4-phenyl-1,3-thiazole derivatives were synthesized and tested in vitro for their anti-Candida potential. Two compounds (7a and 7e) showed promising inhibitory activity against the pathogenic C. albicans strain, exhibiting substantially lower MIC values (7.81 μg/mL and 3.9 μg/mL, respectively) as compared with the reference drug fluconazole (15.62 μg/mL). Their anti-Candida activity is also supported by molecular docking studies, usin…
Molecular Dynamic Simulation on Polyamide6/Graphene nano-layers nanocomposites
2016
In this work results obtained from Molecular Dynamic Simulation (MDS) on Polyamide 6 (PA6) chains in graphene containing nanocomposites are presented. Through detailed MDS, the interface of complex nanocomposites systems can be fully characterized, furthermore different physical properties, such as density, end-to-end distance , and average radius of gyration of polymers chains can be predicted. This issue is useful for the design of highly value-added nanocomposites and the optimization of their production process, by defining transformation steps and status variables (temperature, time and pressure), that can also help the industrial production.
Topology and structure of Au144(SRNH3+)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"
2012
Positively charged monolayer-protected gold nanoparticles (AuNPs) structure and topology files for GROMACS used in DOI: 10.1021/jp301094m. The final structure of the simulation reported in DOI: 10.1021/jp301094m for the neutral case is provided. The gold nanoparticle contain a core of 144 Au atoms and 60 functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a positively charged amonium terminal group. When using this structure do not forget to cite DOI: 10.1021/jp301094m. NOTE1: Different versions for the topology files are provided of both AuNPs. All versions were used for the publication. The changes only affect the core surface and therefore had no influ…
Topology and structure of Au144(SRCOO-)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"
2012
Negatively charged monolayer-protected gold nanoparticles (AuNPs) structure and topology files for GROMACS used in DOI: 10.1021/jp301094m. The final structure of the simulation reported in DOI: 10.1021/jp301094m for the neutral case is provided. The gold nanoparticle contain a core of 144 Au atoms and 60 functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a negatively charged carboxylic terminal group. When using this structure do not forget to cite DOI: 10.1021/jp301094m. NOTE1: Different versions for the topology files are provided of both AuNPs. All versions were used for the publication. The changes only affect the core surface and therefore had no in…
Inhibition of Eimeria tenella CDK-related kinase 2: From target identification to lead compounds.
2010
Apicomplexan parasites encompass several human- and animal-pathogenic protozoans such as Plasmodium falciparum, Toxoplasma gondii, and Eimeria tenella. E. tenella causes coccidiosis, a disease that afflicts chickens, leading to tremendous economic losses to the global poultry industry. The considerable increase in drug resistance makes it necessary to develop new therapeutic strategies against this parasite. Cyclin-dependent kinases (CDKs) are key molecules in cell-cycle regulation and are therefore prominent target proteins in parasitic diseases. Bioinformatics analysis revealed four potential CDK-like proteins, of which one—E. tenella CDK-related kinase 2 (EtCRK2)—has already been charact…