Search results for "SIM"
showing 10 items of 10139 documents
Determination of the chemical warfare agents Sarin, Soman and Tabun in natural waters employing fluorescent hybrid silica materials
2017
[EN] A novel mesoporous silica material containing boron-dipyrromethene (BODIPY) moieties (I) is employed for the detection of nerve agent simulants (NASs) and the organophosphate nerve or chemical warfare agents (CWAs) Sarin (GB), Soman (GD), and Tabun (GA) in aqueous environments. The reactive BODIPY dye with an optimum positioned hydroxyl group undergoes acylation reactions with phosph(on)ate substrates, yielding a bicyclic ring. Due to aggregation of the dyes in water, the sensitivity of the free dye in solution is very low. Only after immobilization of the BODIPY moieties into the silica substrates is aggregation inhibited and a sensitive determination of the NASs diethyl cyanophosphon…
Elucidating the Influence of the Activation Energy on Reaction Rates by Simulations Based on a Simple Particle Model
2020
An application for visualizing the dynamic properties of an equimolar binary mixture of isotropic reactive particles is presented. By introducing a user selectable choice for the activation energy, the application is useful to demonstrate qualitatively that the reaction rate depends on the above choice and on temperature. The application is based on a 2D realistic dynamic model where atoms move because of their thermal energies and the trajectories are determined by solving numerically Newton’s laws according to a Molecular Dynamics (MD) scheme. Collisions are monitored as time progresses, and every time the collision energy is larger than the selected activation energy, a reactive event oc…
Efficient and simple synthesis of novel 1,2,3-triazolyl-linked benzimidazolone, molecular docking and evaluation of their antimicrobial activity
2020
In this study, a novel series of 1,2,3-triazolyl-benzimidazolone derivatives have been synthesized by click reaction of azides with benzimidazolones 2a–b. The latter compounds were prepared with excellent yields (85–97%), the structures of products were determined by spectral analysis. Then, the X-rays crystallographic analysis of compound 7a revealed the self-assembling properties. The new heterocycles were evaluated for their in vitro antimicrobial activities against Gram-positive and Gram-negative bacteria and against fungi strains. The most tested synthesized compounds showed potent antibacterial and antifungal activities against all tested strains. The compound 6c was found to be the m…
Computational Study of the Effect of Glyoxal–Sulfate Clustering on the Henry’s Law Coefficient of Glyoxal
2014
We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic…
Spectroscopic tools for remote sensing of greenhouse gases CH4, CF4 and SF6
2003
International audience; Highly symmetrical molecules such as CH4, CF4 or SF6 are known to be atmospheric pollutants and greenhouse gases. High-resolution spectroscopy in the infrared is particularly suitable for the monitoring of gas concentration and radiative transfers in the earth's atmosphere. This technique requires extensive theoretical studies for the modeling of the spectra of such molecules (positions, intensities and shapes of absorption lines). Here, we have developed powerful tools for the analysis and the simulation of absorption spectra of highly symmetrical molecules. These tools have been implemented in the spherical top data system (STDS) and highly-spherical top data syste…
Application of entropic approach to estimate the mean flow velocity and Manning roughness coefficient in a high-curvature flume
2016
The entropy-based approach allows the estimation of the mean flow velocity in open channel flow by using the maximum flow velocity. The linear relationship between the mean velocity, umax, and the mean flow velocity, um, through the dimensionless parameter Φ(M), has been verified both in natural rivers and in laboratory channels. Recently, the authors of this study investigated the reliability of the entropy-based formula in a straight channel and under different bed and side-walls' roughness conditions. The present study aims to further validate the entropy-based approach and to explore the effectiveness of entropy-based formula in high curvature channels. Results show that as the effect o…
Controlled time integration for the numerical simulation of meteor radar reflections
2016
We model meteoroids entering the Earth[U+05F3]s atmosphere as objects surrounded by non-magnetized plasma, and consider efficient numerical simulation of radar reflections from meteors in the time domain. Instead of the widely used finite difference time domain method (FDTD), we use more generalized finite differences by applying the discrete exterior calculus (DEC) and non-uniform leapfrog-style time discretization. The computational domain is presented by convex polyhedral elements. The convergence of the time integration is accelerated by the exact controllability method. The numerical experiments show that our code is efficiently parallelized. The DEC approach is compared to the volume …
FAME: Software for analysing rock microstructures
2016
Determination of rock microstructures leads to a better understanding of the formation and deformation of polycrystalline solids. Here, we present FAME (Fabric Analyser based Microstructure Evaluation), an easy-to-use MATLAB®-based software for processing datasets recorded by an automated fabric analyser microscope. FAME is provided as a MATLAB®-independent Windows® executable with an intuitive graphical user interface. Raw data from the fabric analyser microscope can be automatically loaded, filtered and cropped before analysis. Accurate and efficient rock microstructure analysis is based on an advanced user-controlled grain labelling algorithm. The preview and testing environments simplif…
Estimating Missing Information by Cluster Analysis and Normalized Convolution
2018
International audience; Smart city deals with the improvement of their citizens' quality of life. Numerous ad-hoc sensors need to be deployed to know humans' activities as well as the conditions in which these actions take place. Even if these sensors are cheaper and cheaper, their installation and maintenance cost increases rapidly with their number. We propose a methodology to limit the number of sensors to deploy by using a standard clustering technique and the normalized convolution to estimate environmental information whereas sensors are actually missing. In spite of its simplicity, our methodology lets us provide accurate assesses.
Supporting group decision makers to locate temporary relief distribution centres after sudden-onset disasters
2020
International audience; In the humanitarian response, multiple decision-makers (DMs) need to collaborate in various problems, such as locating temporary relief distribution centres (RDCs). Several studies have argued that maximising demand coverage, reducing logistics costs and minimising response time are among the critical objectives when locating RDCs after a sudden-onset disaster. However, these objectives are often conflicting and the trade-offs can considerably complicate the situation for finding a consensus.To address the challenge and support the DMs, we suggest investigating the stability of non-dominated alternatives derived from a multi-objective model based on Monte Carlo Simul…