Search results for "compounds"
showing 10 items of 3372 documents
Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex
2020
Recently synthetized iron complexes have achieved long-lived excited states and stabilities which are comparable, or even superior, to their ruthenium analogues, thus representing an eco-friendly and cheaper alternative to those materials based on rare metals. Most of computational tools which could help unravel the origin of this large efficiency rely on ab-initio methods which are not able, however, to capture the nanosecond time scale underlying these photophysical processes and the influence of their realistic environment. Therefore, it exists an urgent need of developing new low-cost, but still accurate enough, computational methodologies capable to deal with the steady-state and trans…
Size control of InAs∕InP(001) quantum wires by tailoring P∕As exchange
2004
The size and emission wavelength of self-assembled InAs∕InP(001) quantum wires (QWrs) is affected by the P∕As exchange process. In this work, we demonstrate by in situ stress measurements that P∕As exchange at the InAs∕InP interface depends on the surface reconstruction of the InAs starting surface and its immediate evolution when the arsenic cell is closed. Accordingly, the amount of InP grown on InAs by P∕As exchange increases with substrate temperature in a steplike way. These results allow us to engineer the size of the QWr for emission at 1.3 and 1.55 μm at room temperature by selecting the range of substrate temperatures in which the InP cap layer is grown.
Crystalline-Size Dependence of Dual Emission Peak on Hybrid Organic Lead-Iodide Perovskite Films at Low Temperatures
2018
In this work, we have investigated the crystalline-size dependence of optical absorption and photoluminescence emission of CH3NH3PbI3 films, which is necessary to identify the potential practical applications of the gadgets based on perovskite films. This study was carried out at low temperatures to minimize the extra complexity induced by thermal effects. The purpose was to clarify the origin of the dual emission peak previously reported in the literature. We found that the grain size is responsible for the appearance or disappearance of this dual emission on CH3NH3PbI3 at low temperatures, whereas we have inferred that the thickness of the perovskite layer is a much more important factor …
Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields
2014
Many well-established classical biomolecular force fields, fitted on the solvation properties of single ions, do not necessarily describe all the details of ion pairing accurately, especially for complex polyatomic ions. Depending on the target application, it might not be sufficient to reproduce the thermodynamics of ion pairing, but it may also be necessary to correctly capture structural details, such as the coordination mode. In this work, we analyzed how classical force fields can be optimized to yield a realistic description of these different aspects of ion pairing. Given the prominent role of the interactions of negatively charged amino-acid side chains and divalent cations in many …
Polystyrene nanoparticle-templated hollow titania nanosphere monolayers as ordered scaffolds
2018
We report a novel multi-step method for the preparation of ordered mesoporous titania scaffolds and show an illustrative example of their application to solar cells. The method is based on (monolayer) colloidal nanosphere lithography that makes use of polystyrene nanoparticles organised at a water–air interface and subsequently transferred onto a solid substrate. A titania precursor solution (titanium(IV) isopropoxide in ethanol) is then drop-cast onto the monolayer and left to “incubate” overnight. Surprisingly, instead of the expected inverse monolayer-structure, a subsequent calcination step of the precursor yields an ordered monolayer of hollow titania nanospheres with a wall thickness …
High-pressure x-ray absorption spectroscopy study of tin tungstates
2015
Room-temperature pressure-dependent (0-25 GPa) x-ray absorption spectroscopy at the W -edges of α-SnWO4 and β-SnWO4 was performed using a dispersive setup and a high-pressure nanodiamond anvil cell. The detailed analysis of experimental x-ray absorption near-edge structure and extended x-ray absorption fine structure data suggests that upon increasing pressure, a displacement of tungsten atoms by about 0.2 A toward the center of the WO6 octahedra occurs in α-SnWO4, whereas the coordination of tungsten atoms changes from tetrahedral to distorted octahedral in β-SnWO4.
The effect of excipients on the stability and phase transition rate of xylazine hydrochloride and zopiclone
2015
The compatibility of thermodynamically unstable polymorph of two active pharmaceutical compounds (xylazine hydrochloride form X and zopiclone form C) with different excipients was investigated. The effects of the excipient and its amount in the sample on the thermal properties and possible chemical interactions were studied. The most commonly used excipients in the pharmaceutical industry - calcium carbonate, lactose hydrate, cellulose, magnesium stearate hydrate and calcium stearate hydrate were selected for this study. The dependence of the phase transition rate from an unstable to a more stable polymorph on the excipients and their amounts in the initial sample was analysed at 80°C, and …
Analytical comparison and sensory representativity of SAFE, SPME, and Purge and Trap extracts of volatile compounds from pea flour
2012
Pisum sativum is of great economic and nutritional interest due to its protein content. Nevertheless, pea products are underused as a protein source in human food because of their strong beany flavour. Therefore, the objective of this study was to select an efficient and representative method to extract volatile molecules of pea flour. In the first step, three extraction methods were chosen: solid phase micro extraction (SPME); Purge and Trap extraction and solvent assisted flavour evaporation (SAFE). The corresponding extracts were analysed by gas chromatography coupled with mass spectrometry. In the second step, the sensory representativity of the extracts was assessed either by direct ga…
A HS-SPME-GC-MS analysis of IR heated wood: Impact of the water content on the depth profile of oak wood aromas extractability
2013
http://www.sciencedirect.com/science/article/pii/S0963996913003736; International audience; Controlled and reproducible IR heat treatments were applied to oak wood surfaces in order to establish a depth-profiled picture of the extractability of volatile compounds, with particular emphasis on the impact of the initial water content. Headspace-solid phase microextraction-gas chromatography coupled to mass spectrometry (HS-SPME-GC-MS) has been used to compare the concentrations of six aroma compounds (vanillin, furfural, eugenol; guaiacol and cis- and trans-whisky lactones) in hydroalcoholic extracts of series of slices representative of the first 8 mm of the wood facing the IR source. Results…
Impact of lipid extraction on the dearomatisation of an Eisenia foetida protein powder
2010
www.elsevier.com/locate/foodchem ; FSTA:2010-Sp0197; International audience; Delipidation was studied as a way to dearomatise a non-conventional protein powder obtained from Eisenia foetida earthworms. In the first step, we studied the impact of several factors such as solvent type, extraction method and particle size on the yield of extracted lipids. Lipid extraction from samples was considerably improved using an ultrasound method with a chloroform/methanol mixture and small particle size. In the second step, the volatile compounds were extracted from the delipidated protein powder by the SAFE extraction method and by the HS-SPME method, and were further analysed by GC-MS. The chloroform/…