Search results for "Continuum"

Supercontinuum generation in chalcogenide: application to gas spectroscopy in atmospheric band III

2023

This thesis work aims to contribute to the development of new fiber sources emitting over a wide range of wavelengths in the IR, in particular to detect greenhouse gases in the mid-infrared range. Our spectroscopy results with nitrous oxide N2O and methane CH4 are obtained in band III. To achieve this, the generation of supercontinuum (SC) covering band III was made possible by using chalcogenide optical fibers, purified and free of highly toxic elements according to REACH regulations, in particular arsenic and antimony. The fibrable vitreous composition belonging to the Ge-Se-Te ternary system fits perfectly into the context of sustainable development, it is the one that has been identifie…

The triplet excited state of the biocative compound thiabendazole. Characterization and suitability as reporter for cyclodextrin complexation

2012

Fluorescence spectroscopy, laser flash photolysis (LPF), and density functional theory calculations have been performed to characterize the photobehavior of thiabendazole (1). Direct LFP of 1 results in the generation of a transient absorbing at λmax = 570 nm identified as the triplet excited state (31∗). The intersystem crossing quantum yield is 0.91, and the triplet energy is 288 kJ mol−1. The singlet–triplet energy gap is 84 kJ mol−1. The behavior of thiabendazole within CDs results in a marked enhancement of the triplet lifetime, this change is attributed to the mobility restrictions of included 1 imposed by the cyclodextrin cavities.

Chalcogenide Fibers for Mid-IR Light Generation: Potentialities and Drawbacks of the Microstructured Design in Sulfide Waveguides

2014

We study optical and structural aging in As2S3 microstructured optical fibers, submitted to room atmosphere that may have, among others, an impact on mid-infrared supercontinuum generation.

3.5-μm bandwidth mid-infrared supercontinuum generation in a 2-cm long suspended-core chalcogenide fiber

2014

A supercontinuum source extending from 0.6 to 4.1 µm has been successfully generated in a 2-cm long As2S3 chalcogenide suspended-core fiber by means of a nJ-level 200-fs pumping at 2.5 µm.

Reaction Mechanism of an Intramolecular Oxime Transfer Reaction: A Computational Study

2014

Density functional theory (PBE0/def2-TZVPP) calculations in conjunction with a polarizable continuum model were used to assess the mechanism of the intramolecular oxime transfer reaction that leads to the formation of isoxazolines. Different diastereomers of the intermediates as well as different oximes (formaldehyde and acetone oxime) were considered. The computed reaction profile predicts the water-addition and -expulsion steps as the highest barriers along the pathway, a conclusion that is in line with the experimental evidence obtained previously for these reactions.

Metal Dependence on the Bidirectionality and Reversibility of the Singlet Energy Transfer in Artificial Special Pair-Containing Dyads

2017

International audience; The demetalation of a precursor dyad, 3, built upon a zinc(II)-containing artificial special pair and free-base antenna, leads to a new dyad, 4, for singlet energy transfer composed of cofacial free-base porphyrins (acceptor), [Fb](2) bridged by a 1,4-C6H4 group to a free-base antenna (donor), [Fb]. This dyad exhibits the general structure [M](2)-C6H4-[Fb], where [M](2) = [Fh](2), and completes a series reported earlier, where [M](2) = [Mg](2) (2) and [Zn](2) (3). The latter dyads exhibit a bidirectional energy-transfer process at 298 K for 2 and at 77 K for 3. Interestingly, a very scarce case of cycling process is observed for the zinc-containing dyad at 298 K. The…

Partitioning ET measurements for sparse vegetation: application to an olive orchard.

2011

New Indicators of Approximation Errors for Problems in Continuum Mechanics

2010

In this paper we present a new error indicator for approximate solutions of elliptic problems. We discuss error indication with the paradigm of the diffusion problem, however the techniques are easily adaptable to more complicated elliptic problems, for example to linear elasticity, viscous flow models and electromagnetic models. The proposed indicator does not contain mesh dependent constants and it admits parallelization. nonPeerReviewed

Computational methods and theory for ion channel research

2022

Ion channels are fundamental biological devices that act as gates in order to ensure selective ion transport across cellular membranes; their operation constitutes the molecular mechanism through which basic biological functions, such as nerve signal transmission and muscle contraction, are carried out. Here, we review recent results in the field of computational research on ion channels, covering theoretical advances, state-of-the-art simulation approaches, and frontline modeling techniques. We also report on few selected applications of continuum and atomistic methods to characterize the mechanisms of permeation, selectivity, and gating in biological and model channels.

N-(6-Methylpyridin-2-yl)mesitylenesulfonamide and acetic acid--a salt, a cocrystal or both?

2015

In the solid obtained fromN-(6-methylpyridin-2-yl)mesitylenesulfonamide and acetic acid, the constituents interactviatwo N—H...O hydrogen bonds. The H atom situated in one of these short contacts is disordered over two positions: one of these positions is formally associated with an adduct of the neutral sulfonamide molecule and the neutral acetic acid molecule, and corresponds to a cocrystal, while the alternative site is associated with salt formation between a protonated sulfonamide molecule and deprotonated acetic acid molecule. Site-occupancy refinements and electron densities from difference Fourier maps suggest a trend with temperature, albeit of limited significance; the cocrystal i…