Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors

Small‐molecule organic semiconductors are used in a wide spectrum of applications, ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier mobility severely limits their potential, e.g., for large area devices. A number of factors determine mobility, such as molecular packing, electronic structure, dipole moment, and polarizability. Presently, quantitative ab initio models to assess the influence of these molecule‐dependent properties are lacking. Here, a multiscale model is presented, which provides an accurate prediction of experimental data over ten orders of magnitude in mobility, and allows for the decomposition of the carrier mobility into molecule‐specific quantities. Molecule‐specific quantitative measures are provided how two single molecule properties, the dependence of the orbital energy on conformation, and the dipole‐induced polarization determine mobility for hole‐transport materials. The availability of first‐principles based models to compute key performance characteristics of organic semiconductors may enable in silico screening of numerous chemical compounds for the development of highly efficient optoelectronic devices.     

Dietary linoleic acid and polyunsaturated fatty acids in rat brain and other organs. Minimal requirements of linoleic acid

Starting three weeks before mating, 12 groups of female rats were fed different amounts of linoleic acid (18∶2n−6). Their male pups were killed when 21-days-old. Varying the dietary 18∶2n−6 content between 150 and 6200 mg/100 g food intake had the following results. Linoleic acid levels remained very low in brain, myelin, synaptosomes, and retina. In contrast, 18∶2n−6 levels increased in sciatic nerve. In heart, linoleic acid levels were high, but were not related to dietary linoleic acid intake. Levels of 18∶2n−6 were significantly increased in liver, lung, kidney, and testicle and were even higher in muscle and adipose tissue. On the other hand, in heart a constant amount of 18∶2n−6 was found at a low level of dietary 18∶2n−6. Constant levels of arachidonic acid (20∶4n−6) were reached at 150 mg/100 g diet in all nerve structures, and at 300 mg/100g diet in testicle and muscle, at 800 mg/100 g diet in kidney, and at 1200 mg/100 g diet in liver, lung, and heart. Constant adrenic acid (22∶4n−6) levels were obtained at 150, 900, and 1200 mg/100 g diet in myelin, sciatic nerve, and brain, respectively. Minimal levels were difficult to determine. In all fractions examined accumulation of docosapentaenoic acid (22∶5n−6) was the most direct and specific consequence of increasing amounts of dietary 18∶2n−6. Tissue eicosapentaenoic acid (20∶5n−3) and 22∶5n−3 levels were relatively independent of dietary 18∶2n−6 intake, except in lung, liver, and kidney. In several organs (muscle, lung, kidney, liver, heart) as well as in myelin, very low levels of dietary linoleic acid led to an increase in 20∶5n−3. Dietary requirements for 18∶2n−6 varied from 150 to 1200 mg/100 g food intake, depending on the organ and the nature of the tissue fatty acid. Therefore, the minimum dietary requirement is estimated to be about 1200 mg/100 g (i.e., the level that ensures stable and constant amounts of arachidonic acid).     

Ermittlung der mittleren Temperatur der Gießstrahlumgebung bei temperaturabhängigen Stoffgrößen

Entkopplung der Temperaturfelder von den Geschwindigkeits- und Konzentrationsfeldern bei der Untersuchung des Stoffaustausches zwischen Gießstrahl und Umgebung durch Verwendung von Stoffparametern, die bei einer bestimmten Temperatur, der mittleren Temperatur, berechnet werden. Güte dieser Näherung abhängig von der Wahl der mittleren Temperatur. Unter Berücksichtigung des Einflusses der Strömung Ableitung einer mittleren Temperatur, in die die mittlere Grenzschichtdicke der Strahlumgebung eingeht und die die Nachteile der Filmtemperatur vermeidet.     

Laboratory evaluation of CDDC as a wood preservative for red oak (Quercus rubra) and red maple (Acer rubrum)

) and red maple (Acer rubrum) cubes were pressure treated with copper ethanolamine followed by sodium dimethyldithiocarbamate (SDDC) with elemental copper retention levels varying from 0.8 kg/m³ to 8 kg/m³. The decay resistance was determined using a laboratory soil block test with pure fungus culture according to modified AWPA standard E10-91. A 4.0 kg/m³ elemental copper retention was sufficient to protect treated samples against Gleoephyllum trabeum, Pleurotus ostreatus, Trametes versicolor, Irpex lacteus, and Chaetomium globosum. But higher elemental copper retention (4.5 to 5 kg/m³) was needed for protection against the copper tolerant brown rot Poria placenta.     

Chemical composition,nutritive value and voluntary intake of tropical tree foliage and cocoyam in pigs

The composition of the leaves of cocoyam (Xanthosoma sagittifolium) and of two trees (Trichanthera gigantea and mulberry, Morus alba), their nutritive value in pigs and voluntary intake by pigs were determined. The average protein content ranged from 170 to 240 g kg^?1 dry matter (DM) and that of neutral detergent fibres from 218 to 398 g kg^?1 DM. The leaves are interesting sources of calcium (up to 69 g kg^?1 DM), potassium, iron and manganese. The proteins are well balanced in essential amino acids, with lysine ranging from 43 to 57 g kg^?1 proteins. The apparent faecal digestibility was determined by difference in 35 kg pigs fed a diet containing 35% leaf meal. The digestibility coefficients of DM, N and energy were, respectively, 47–57, 33–36 and 51–53%. The digestible energy value ranged from 1.674 to 2.037 kcal kg^?1 DM. The voluntary intake of Trichanthera and Xanthosoma was measured in sows weighing 100 kg on average. The intake reached 3.4 kg fresh leaves day^?1 (0.51 kg DM) and 1.0–1.1 kg dry leaf meal/day. It is concluded that low energy density is the main limiting factor of tree foliage for pig nutrition but that they are good sources of minerals and well‐balanced proteins. Copyright © 2005 Society of Chemical Industry     

Effect of Oral and Parenteral N Nutrition vs N-Free Nutrition on the Endogenous Amino Acid Flow at the Ileum of the Pig*

Two methods were tested for suppressing the depressive effect of N-free diets on the digestive secretions in pigs: the blood perfusion of amino acids (AA) or the peptide alimentation method. In the latter, enzymically hydrolysed casein (EHC), composed of oligopeptides and free AA, was used as the source of nitrogen. The unabsorbed dietary N molecules were discarded from the ileal digesta by ultrafiltration or gel filtration, assuming that the endogenous fraction did not contain significant amounts of small molecules. The AA supply by blood perfusion had no effect on the ileal endogenous AA losses (8·0 g AA kg⁻¹ DM intake) in growing pigs (±50 kg), compared with the N-free diet alone (8·3 g), whereas the EHC supplementation significantly increased them (18·0 g). The increase was due to both endogenous and dietary N. The presence of unabsorbed dietary AA in the ileal digesta was confirmed by the AA profile of the soluble molecules with a very low molecular mass (<3 kDa), which was close to that of EHC. Both ultrafiltration (cut-offs of 3 or 10 kDa) and gel filtration methods, utilised to discard the remaining dietary molecules, also eliminated a significant proportion of endogenous AA.     

Nisin as a Food Preservative: Part 1: Physicochemical Properties,Antimicrobial Activity,and Main Uses

Nisin is a natural preservative for many food products. This bacteriocin is mainly used in dairy and meat products. Nisin inhibits pathogenic food borne bacteria such as Listeria monocytogenes and many other Gram-positive food spoilage microorganisms. Nisin can be used alone or in combination with other preservatives or also with several physical treatments. This paper reviews physicochemical and biological properties of nisin, the main factors affecting its antimicrobial effectiveness, and its food applications as an additive directly incorporated into food matrices.     

Effect of vanillin, ethyl vanillin, and vanillic acid on the growth and heat resistance of Cronobacter species

Preservatives could be part of an effective intervention strategy for the control of Cronobacter species in foods, but few compounds with the desired antimicrobial properties have been identified to date. We examined the antibacterial activity of vanillin, ethyl vanillin, and vanillic acid against seven Cronobacter spp. in quarter-strength tryptic soy broth with 5 g/liter yeast extract (TSBYE) adjusted to pH 5.0, 6.0, and 7.0 at 10, 21, and 37°C. All compounds exhibited pH- and temperature-dependant bacteriostatic and bactericidal activity. MICs of vanillin and ethyl vanillin consistently increased with decreasing pH and temperature, but vanillic acid had little activity at pH values of 6.0 and 7.0. The MICs for all temperatures, pH values, and bacterial strains tested were 2 mg/ml ethyl vanillin, 3 mg/ml vanillin, and >8 mg/ml vanillic acid. MBCs also were influenced by pH, although significantly higher concentrations were needed to inactivate the bacteria at 21°C than at 10 or 37°C. Survivor curves for Cronobacter sakazakii strains at the MBCs of each compound revealed that all treatments resulted in immediate loss of cell viability at 37°C. Measurements of propidium iodide uptake indicated that the cell membranes were damaged by exposure to all three compounds. The thermal resistance of C. sakazakii was examined at 58°C in TSBYE supplemented with MBCs of each compound at pH 5.0 and 6.0. D-values at pH 5.0 were reduced from 14.56 ± 0.60 min to 0.93 ± 0.01, 0.63 ± 0.01, and 0.98 ± 0.02 min for vanillin, ethyl vanillin, and vanillic acid, respectively. These results suggest that vanillin, ethyl vanillin, and vanillic acid may be useful for the control of Cronobacter spp. in food during preparation and storage.     

Forecast of mycotoxins levels in soft wheat, durum wheat and maize before harvesting with Qualim��tre?

Some mycotoxins are produced by several Fusarium species during cultivation and are found in wheat and maize grain. Since 2000, Syngenta has organised a large field survey. Agronomic and climatic data and grain samples have been collected for mycotoxin analysis in France and Belgium. The importance of the agroclimatic factors and their interactions on the mycotoxin levels in grain has been estimated. The climate around flowering stage is the major factor for deoxynivalenol (DON) in wheat. The main agronomic criteria are residue management and the variety sensitivity to this mycotoxin. For DON, zearalenone and fumonisins in maize, the climate from flowering stage until harvest is the major factor. Then, according to each mycotoxin, the main agronomic criteria are the harvest condition (date and grain moisture), the corn borer infestation and the variety sensitivity to these mycotoxins. Over the years, the database has been used to define models to predict the mycotoxin risk before harvesting. Grain purchasers enter the required agronomic data via the Syngenta Internet site and define their grain purchasing areas. They also define the flowering period for wheat and corn borer infestation for maize. After calculation which integrates climatic data, the purchasers receive reports with forecasts of mycotoxin levels. Prediction is based on different agro-climatic statistical models specifically configured according to the different regions of production in France and Belgium. This approach is called Qualimètre^? and was the first service in France and Belgium to forecast the grain mycotoxin level for wheat in 2004 and maize in 2006.     

Analysis of the volatile profile and identification of odour-active compounds in Bayonne ham

The aim of this work was to reliably identify odour-active compounds in dry-cured ham using powerful analysis methods for the volatile fraction. For this purpose, dynamic headspace gas chromatography combined with eight-way olfactometry using a panel of eight sniffers was used. One- and two-dimensional gas chromatography coupled with mass spectrometry and (or) olfactometry were also used. More than 600 compounds from the volatile fraction of dry-cured ham were identified and their biochemical origins are discussed. They covered a wide diversity of structures and chemical functions. Only 29 of them proved odour-active. Comparison of the results of GC–O analysis with those obtained by orthonasal sniffing of the dry-cured ham helped to gain a better understanding of how these substances contributed to the overall aroma of the product. Thus, “Fruity–Floral”, “Green–Vegetable” or “Plastic–Chemical” odours intensively perceived by GC–O have been poorly perceived by orthonasal sniffing. By contrast, “Animal–Meat products” or “Butter–Lactic–Cheesy” odours have been much better perceived by orthonasal sniffing. These results indicate that to understand the interactions between odour-active compounds, experimental doping with carefully selected odour-active compounds will be necessary.