Characterization of Volatile Compounds of Rosa roxburghii Tratt by Gas Chromatography-Olfactometry,Quantitative Measurements,Odor Activity Value,and Aroma Intensity

Rosa roxburghii tratt (RRT), widely distributed in the southwest of China, is favored by consumers for its good taste and healthy functions. In this study, thirty-seven compounds of Rosa roxburghii Tratt (RRT) were identified and quantified by gas chromatography–olfactometry (G–O) and gas chromatography–mass spectrometry (GC–MS) analysis. Furthermore, ethyl 2-methylpropanoate, ethyl butanoate, ethyl 2-methylbutyrate, and ethyl hexanoate were present with much higher odor activity values (OAVs) than other compounds. The key notes were confirmed by omission tests. Possible interaction among key notes was investigated through odor intensity determination and sensory analysis. It showed fruity and woody notes had synergistic effects. Full factorial design was used to evaluate the notes contribution to the whole odor. One important finding is the major effect of order interactions, fruity note (X1) and woody note (X4) especially, emphasizing the existence of complex interactions occurring between odor notes. The interaction X1X4 was further investigated. The woody note has a positive effect when the fruity note is also in the mixture but tends to show a negative effect otherwise.     

Dual microband electrodes: current distributions and diffusion layer ‘titrations’. Implications for electroanalytical measurements

The simulation of transport to double microband electrodes in generator–collector mode is reported focusing especially on the ‘titration curve’ approach to electroanalysis in which a titrant is electrogenerated from a redox active precursor on the generator electrode and reacts homogeneously with the target analyte. The current on the detector electrode reflects the amount of titrant ‘surviving’ passage between the two electrodes. The form of the titration curve – plots of detector current as a function of generator current – is shown to be highly sensitive to the electrode kinetics of the redox couple driven at the generator electrode. Accordingly the naïve use of such methodology for analysis without accompanying simulation and kinetic analysis is fraught with danger. Use of the conformal mapping approach in combination with the ADI method for investigation of the ‘titration’ current distributions at the double band system gives fast and precise simulation of this and similar problems. Convergence analysis is described which allows for the automatic selection of the simulation grid size so as to obtain a chosen accuracy (for example 1%) of the current for all experimentally meaningful values of the geometrical and physico-chemical parameters of the system to be investigated.     

Modeling,stability and the activity assessment of glutathione reductase from Streptococcus Thermophilus; Insights from the in-silico simulation study

Antioxidant enzymes (AEs) are the main parts of the natural barriers of the body which deactivate the oxidant factors. To discover and understand their structures and function will deserve a deeper investigation. Accordingly, as an AE of probiotic strains, glutathione reductase of Streptococcus thermophilus (GRst), is characterized and modeled by in-silico methods. The investigation indicated the physicochemical properties of the enzyme and estimated its half-life of being more than 10 h. The analysis revealed that the enzyme is composed of 86 strands, 123 helices, and 241 random coils. Homology modeling of the GRst led to the construction of the enzyme’s 3D model that 62% of which is analogous to the glutathione reductase of Escherichia Coli (GRec), and which is qualitatively high in terms of Molpdf, ERRAT, Verify-3D and Ramachandran scores. Moreover, the structural stability of the model was substantiated within 10 and 20 ns at 400 and 300 K, respectively. Interestingly, these data showed that the enzyme is more stable than GRec at 400 K. In other words, the active cavity of the constructed model is characteristic of 38 amino acid residues within 4 Å around the NADPH and GSSG as corresponding ligands of GRst. Noteworthy, herein is the fact that, CYS40 and CYS45 are specified as the active site residues of this enzyme. Furthermore, the interaction assays of the model support its antioxidant capability which is even more than that of GRec.In general, these data provide a new model of AEs being inclusive of high antioxidant capacity and thermostability.     

Dose prediction and process optimization in a gamma sterilization facility using 3-D Monte Carlo code

A model of a gamma sterilizer was built using the ITS/ACCEPT Monte Carlo code and verified through dosimetry. Individual dosimetry measurements in homogeneous material were pooled to represent larger bodies that could be simulated in a reasonable time. With the assumptions and simplifications described, dose predictions were within 2–5% of dosimetry. The model was used to simulate product movement through the sterilizer and to predict information useful for process optimization and facility design.     

EFFECT OF MOLYBDENUM PROMOTER ON THE Cu-Co BASED CATALYSTS

The synthesis of mixed alcohols (C1-C5) from syngas has been studied at 6. 0 MPa over modified Co/CuLaZr catalysts. The molybdenum addition enhanced greatly the activity and the selectivity to alcohols. The improvement of hydrogenation capacity of the system via a reversible spillover effect of hydrogen could explain this effect, together with a great capacity of CO insertion, illustrated by the effect of C2H4 addition as a probe to syngas. Under our experimental conditions, a mixed alcohol production of 147.1g/kg. cat/h containing a proportion of 33. 1% of higher alcohols (C2 OH) was obtained with a selectivity to ROH of 52. 8%.     

Coordination and ligand exchange dynamics of solvated metal ions

Recent developments in computer speed and capacity have opened the access to highly accurate molecular dynamics simulations based on quantum mechanically calculated forces for the chemically relevant region around ions in solution (QM/MM formalism). This accuracy, although still extremely consuming (30-300 days of CP time per simulation), is needed for reliable structural details and ligand exchange rates. A large number of main group and transition metal ions have been investigated by this approach, giving very detailed insight into the properties of these ions in solution and allowing to classify the ions by various characteristics. Most first-row transition metal ions have a very stable first hexa-coordinated solvation shell, whose vibrational distortions, however, strongly influence the dynamics of the second shell. The dynamical Jahn-Teller effect - shown to be a femto- and picosecond phenomenon - can strongly influence ligand coordination and exchange dynamics. A large number of ions with very labile solvation shell such as most main group ions, but also transition metal ions, e.g. Ag(I) and Hg(II), can change their coordination within the picosecond scale, leading to an almost simultaneous presence of several species hardly accessible by present experimental techniques. Among these ions, the structure breakers are of particular interest, and it could be shown that there are two types of them, one with a large and very labile first coordination shell such as Cs(I), the other characterised by a small first but an unusually large second solvation shell such as Au(I). Investigations of metal ions coordinated to ammonia ligands have shown that coordination to hetero-atoms can accelerate the ligand exchange reaction rates by several orders of magnitude, e.g. for Cu(II) and Ni(II). Simulations of ions in aqueous ammonia gave a very detailed picture of the complexity of species almost simultaneously present and illustrate the enormous difficulties encountered when trying to fit X-ray or neutron diffraction data for such systems. In general, ligand exchange rates situated in the picosecond range are far below the NMR scale, and as femtosecond laser pulse spectroscopy could not be applied so far to ionic solutions, accurate simulations have become a very important tool to access structure and dynamics of solvated ions. A number of VIDEO clips supplied on the Web as supporting material illustrates the processes occurring in solutions of the metal ions.     

EPR spin probe and spin label studies of some low molecular and polymer micelles

The rotational mobility of spin probes of different shape and size in low molecular and polymer micelles has been studied. Several probes having nitroxide fragment localized either in the vicinity of micelle interface or in the hydrocarbon core have been used. Upon increasing the number of carbon atoms in hydrocarbon chain of detergent from 7 to 13 (sodium alkyl sulfate micelles) or from 12 to 16 (alkyltrimethylammonium bromide micelles) the rotational mobility of spin probes is decreased by the factor 1.5–2.0. The spin probe rotational mobility in polymer micelles (the complexes of alkyltrimethylammonium bromides and polymethacrylic or polyacrylic acids) is less than mobility in free micelles of the same surfactants. The study of EPR-spectra of spin labeled polymethacrylic acid (PMA) indicated that formation of water soluble complexes of polymer and alkyltrimethylammonium bromides in alkaline solutions (pH 9) does not affect the polymer segmental mobility. On the other hand, the polymer complexes formation in slightly acidic water solution (pH 6) breaks down the compact PMA conformation, thus increasing the polymer segmental mobility. Possible structures of polymer micelles are discussed.     

Study of γ‐Fast Neutron Attenuation and Mechanical Characteristics of Modified Concretes for Shielding and Sheltering Purposes

The study of γ‐neutrons attenuation and mechanical characteristics of modified concrete are vital and crucial parameters for the construction of civilian radiological, nuclear shielding, and/or shelters. In this work, fifteen samples of ordinary concretes with five different additives; steel fibers, polypropylene, silica fume, and fly ash, with variation of cement percentages, were prepared and used for performing the mechanical and radiation attenuation investigations. The compressive strength, tensile strength, slump test, bulk density, and water permeability were also carried out for the prepared concrete mixes. Collimated coherent beams from ⁶⁰Co and Pu‐Be fast neutron sources were used to check the radiation penetrability through the syntheized mixed concrete‐additives. Very sensitive and well calibrated gamma‐neutron pulse shape discriminating spectrometer with its electronic componenets and stilbene organic detector and 3′′ × 3′′ NaI scintillation crystal was used to measure the radiation before and after attenuation and transmission. The integrated fast neutron removal macroscopic cross section (Σ_r) and linear attenuation coefficient of total gamma rays (μ) were calculated for all the analysed concrete mixes. The results of measurements, tests, analyses and calculations are given and explained. The investigated modified concrete mixes show good workability and properties from the view point of mechanical loads and γ‐fast neutrons penetrability and resistance. These results can be used for shielding and sheltering design.     

Numerical investigation of the current transition regimes in nanochannels

The concentration polarization phenomena and its effects represent one of the main challenges for the optimal operation of many nanofluidic systems. A numerical investigation of the different electric current transition regimes observed during the concentration polarization phenomena in nanochannels is performed. This included a 2D‐axisymmetric simulation of the nanofluidic system (reservoir‐nanochannel‐reservoir). From these simulations, a novel mechanism is discovered that explains that different current transition regimes. This driving mechanism involves the applied electric field penetration while the convective flow mechanism is found to be negligible. This differs with the classical statement that the mixing process with less depleted areas initiated by an electrokinetic vortex instability starts the overlimiting regime. Additionally, the numerical approach allows us to identify new characteristics of the linear‐limiting transition such as source‐like and saddle‐like points of the electric field streamlines. The three voltage–current regimes (linear, limiting and overlimiting) are explained by observing and quantifying changes in electric field, potential, ion concentration and ion concentration gradients within the system.     

对DSC单峰纯度测定法的评述

指出了当前流行的差示扫描量热法DSC单峰法测样品纯度所基于的假定有一些不确切的地方,并用计算机动态摸拟了DSC实验过程,结果证实了本文的论断。