Search results for "Complex."
showing 10 items of 5824 documents
Sequestration of organomettalic compounds by synthetic and naturally occuring polycarboxylate ligands. Binding of monomethylmercury(II) by polyacryli…
2007
The sequestering capacity of synthetic and naturally occurring polycarboxylate ligands towards mono- methylmercury(II) was evaluated by stability quantitative data on the interaction of CH3Hgþ with different molecular weight synthetic polyacrylates (2 and 20 kDa average M.wt) and alginate (70– 100 kDa) extracted from brown algae Macrocystis pyrifera. The influence of ionic medium was evaluated by measurements on the CH3Hgþ-polyacrylate systems in NaNO3 medium at different ionic strengths (0.10, 0.25, 0.50 and 0.75mol Lÿ1), and a Debye–Hu¨ ckel type equation was used for the dependence of complex formation constants on ionic strength. Measurements on the CH3Hgþ - alginate system were carried…
Retention of aroma compounds in starch matrices: competitions between aroma compounds toward amylose and amylopectin
2002
International audience; The retention of three aroma compounds-isoamyl acetate, ethyl hexanoate, and linalool--from starch-containing model food matrices was measured by headspace analysis, under equilibrium conditions. We studied systems containing standard or waxy corn starch with one or two aroma compounds. The three studied aroma compounds interact differently: ethyl hexanoate and linalool form complexes with amylose, and isoamyl acetate cannot. However, in systems containing one aroma compound, we observed with both starches a significant retention of the three molecules. These results indicate that amylopectin could play a role in the retention of aroma. In systems containing two arom…
Development of non-equilibrium Green's functions for use with full interaction in complex systems
2016
We present an ongoing development of an existing code for calculating groundstate, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which allows for the calculation of transport systems, as well as the extension to multi-level electronic systems, such as atomic and molecular systems and other applications. The necessary derivations are shown, along with some preliminary results and a summary of future plans for the code. peerReviewed
Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons
2011
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor molecules, a set of new PAHs has recently been investigated experimentally using ultraviolet photoelectron spectroscopy (UPS). In this work, the electronic structure of the PAHs is studied numerically with the help of B3LYP hybrid density functionals. Using the DELTA-SCF method, electron binding energies have been determined which affirm, specify and complement the UPS data. Symmetry properties of molecular orbitals are analyzed for a categorization and a…
Modeling of biomolecular machines in non-equilibrium steady states
2021
Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate. Equilibrium statistical mechanics guides both the development of models and numerical methods for dynamics obeying detailed balance. For systems driven away from thermal equilibrium such a universal theoretical framework is missing. For a restricted class of driven systems governed by Markov dynamics and local detailed balance, stochastic thermodynamics has evolved to fill this gap and to provide fundamental constraints and guiding principles. The next step…
Pesticide residue determination in fruit and vegetables by liquid chromatography–mass spectrometry
2000
An overview is given of pesticide residue determination in fruit and vegetables by liquid chromatography-mass spectrometry (LC-MS). Emphasis is placed on the thermospray, particle beam and atmospheric pressure ionization interfaces including advantages and drawbacks and typical detection limits. The capacity of each interface to provide useful data for identification/confirmation of analytes and the possibility of obtaining structural information for the identification of target and non-target compounds is discussed. Finally, sample preparation techniques are dealt with in relation to their influence on further LC-MS determination.
From Screening to Scale-Up: The DoE-Based Optimization of Electrochemical Reduction of l-Cystine at Metal Cathodes
2021
Design of experiment (DoE) is a powerful statistical tool in establishing improved chemical processes. An optimization and scale-up of the electrochemical reduction of l-cystine to l-cysteine is pr...
Effects of substitutions on cyclopentadienyl rings in complexes with molybdenum-mercury bonds. 95Mo and 199Hg NMR studies
1995
NMR data for 95Mo and 199Hg nuclei have been obtained for new di- and trimetallic complexes Cp′(CO)3MoHgX containing molybdenum-mercury bonds and bulky and/or potentially bifunctional substituted cyclopentadienyl ligands; Cp′=C5HMe2Ph2, C5Me4Bz, C5Bz5, C5H4PPh2 and C5Me4PPh2 (Bz=CH2C6H5; Me =CH3; Ph=C6H5); X=Cp′(CO)3Mo, Cl, Br, 1, SCN. They are discussed within the context of our earlier results reported for analogous complexes with the cyclopentadienyl ligands bearing methyl groups. With the exception of phenyl substituted rings, a rather narrow range of 95Mo chemical shifts is found for the compounds with the same number of different substituents on cyclopentadienyl ligands. An outstandin…
Mathematical Evaluation of Mössbauer Spectra
1978
As in many other spectroscopic methods, it is necessary in Mossbauer spectroscopy to determine the positions, intensities or areas of the absorption and emission lines as accurately as possible. In the case of poorly resolved or complex hyperfine spectra due to different chemical species or several lattice sites in the sample it is not possible to evaluate the Mossbauer spectra just by hand. In addition, often one is faced with the problem of taking into account cosine smearing effects (Sec. 4.2), thick absorbers associated with the calculation of the transmission integral (Sec. 3.5), magnetic or electric relaxation (Sec. 6.7), or delayed coincidence Mossbauer measurements (Sec. 3.5), which…
The lithium isotope response to the variable weathering of soils in Iceland
2021
Abstract This study has analysed Li isotopes ratios from well-studied soil and pore water profiles from Iceland that have the same parent material but have experienced different degrees of chemical weathering. Thus, from least to most weathered, we have analysed vitrosols (V), gleyic andosols (GA), brown andosols (BA), Histosols (H) and Histic Andosols (HA). Although the most weathered H and HA soils have the highest content in clay-sized material, they have the least fractionated δ7Lipore water values. In contrast, the least weathered GA and BA pore waters are most fractionated for Li isotopes. Given that Li isotope ratios are fractionated by clay mineral formation, this appears counter-in…