Isoperimetry of group actions

The isoperimetric profile of a discrete group was introduced by Vershik, however it is well defined only for a restrictive class amenable groups. We generalize the notion of isoperimetric profile beyond the world of amenable groups by defining isoperimetric profiles of amenable actions of finitely generated groups on compact topological spaces. This allows to extend the definition of the isoperimetric profile to all groups which are exact in such a way that for amenable groups it is equal to Vershik's isoperimetric profile. The main feature of our construction is that it preserves many of the properties known from the classical case. We use these results to compute exact asymptotics of the isoperimetric profiles for several classes of non-amenable groups.     

Sorting out the value of spectroscopic tools to assess the Colletotrichum acutatum impact in olive cultivars with different susceptibilities

The olive tree (Olea europaea L.) can be affected by Colletotrichum acutatum, causing a loss of yield and quality of the final products, whilst the incidence of this fungal infection depends on several factors, including cultivar susceptibility. Thus, the effect of C. acutatum infection in cultivars displaying different susceptibilities to this fungal disease (‘Galega Vulgar’ ‐ susceptible, ‘Cobrançosa’ ‐ moderately susceptible, ‘Picual’ ‐ tolerant) has been assessed through spectrophotometric methods and HPLC, while the FTIR spectra of the cuticles have been concomitantly registered, resorting to the ATR accessory. With the support of multivariate analysis, these spectra allowed to discriminate olives with distinct infection times, besides retrieving evidences concerning the different susceptibility of each cultivar, while these observations were reinforced by the spectrophotometric and chromatographic methods. Furthermore, the assessment of the phenolic profile evidenced individual compounds in the distinct cultivars, so as their variations in response to the fungal infection.     

Non-iterative phase behavior model with application to surfactant flooding and limited compositional simulation

Hand's method is typically used to empirically calculate the equilibrium compositions for ternary systems between two liquid phases. Oil field application of Hand's method is generally limited to surfactant phase behavior with oil and brine, primarily because the excess oil and brine phases are nearly immiscible. Hand's method is not accurate to represent liquid–vapor equilibrium, especially as oil and gas become miscible. It also requires iterations, which means there is no guarantee of convergence.     

Theoretical study of mechanism of cycloaddition reaction between dimethylmethylene carbene and formaldehyde

The cycloaddition mechanism of forming a polycyclic compound between singlet dimethylmethylene carbene(R1) and formaldehyde(R2) has been investigated with MP2/6‐31G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. The energies of the different conformations are calculated with CCSD(T)//MP2/6‐31G* method. From the potential energy profile, it can be predicted that the dominant reaction pathway of the cycloadditional reaction between singlet dimethylmethylene carbene and formaldehyde consists of two steps: (1) the two reactants(R1, R2) firstly form an energy‐enricheded intermediate (INT1a) through a barrier‐free exothermic reaction of ΔE = 11.3 kJ/mol. (2) Intermediate (INT1a) then isomerizes to a three‐membered product (P1) via a transition state (TS1a) with an energy barrier of 20.0 kJ/mol. The dominant reaction has an excellent selectivity and differs considerably from its competitive reactions in reaction rate. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity

A five point pharmacophore was generated using PHASE for a series of nitroaromatic compounds and their congeners as antitubercular agents. The generated pharmacophore yielded significant 3D‐QSAR model with r² of 0.890 for a training set of 92 molecules. The model also showed excellent predictive power with correlation coefficient Q² of 0.857 for a test set of 31 compounds. The pharmacophore indicated that presence of a nitro group, a piperazine moiety, one aromatic ring feature and two acceptor features are necessary for potent antitubercular activity. The pharmacophore was supported by electronic property analysis using density functional theory (DFT) at B3LYP/3–21*G level. Molecular electrostatic profile of the compounds was consistent with the generated pharmacophore model, particularly appearance of localized negative potential regions near both the oxygen atoms of nitro group extending laterally to the isoxazole ring system/amide bond in the most active compounds. Calculated data further revealed that all active compounds have smaller LUMO energies located over the nitro group, furan ring, and isoxazole ring/amide bond attached to it. Higher negative values of LUMO energies concentrated over the nitro group are indicative of the electron acceptor capacity of the compounds, suggesting that these compounds are prodrugs and must be activated by TB‐nitroreductase. The results obtained from this study should aid in efficient design and development of nitroaromatic compounds as antitubercular agents. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Impurity profiling of acetylspiramycin by liquid chromatography–ion trap mass spectrometry

Investigation of acetylspiramycin (ASPM) and its related substances was carried out using a reversed-phase liquid chromatography/tandem mass spectrometry method. The identification of impurities in the ASPM complex was performed with a quadrupole ion trap mass spectrometer, with an electrospray ionization (ESI) source in the positive ion mode which provides MSⁿ capability. A total of 83 compounds were characterized in commercial samples, among which 31 impurities that had never been reported and 31 partially characterized impurities were deduced using the collision-induced dissociation (CID) spectra of major ASPM components as templates. Most of the major impurities arise from the starting materials and the synthesis process. This work provides very useful information for quality control of ASPM and evaluation of its synthesis process.     

Characterization and estimation of refractive index profile of laser-written photopolymer optical waveguides

In this study, channel waveguides fabricated in photopolymer films by direct-writing using a low-power CW laser, are used as phase objects in a simple plane-wave diffraction setup, and the refractive index modulation profiles of the waveguides are characterized using the recorded diffraction patterns. Index profiles are modeled by piece-wisely combining two Gaussian functions representing the central and the tail regions. Measured diffraction patterns are matched with patterns generated using the model. This simple model makes it possible to design various channel waveguides embedded into polymer substrates. The proposed model is tested on three distinctive waveguide profiles written on the same Acrylamide/Polyvinyl Alcohol based photopolymer with different exposures.     

Physics-based simultaneous retrieval of atmospheric temperature-humidity profiles and land surface temperature-emissivity by integrating Terra/Aqua MODIS measurements

Atmospheric temperature-humidity profiles and land or sea surface temperature are coupled actions in the earth system process. Based on the numerical perturbation form of the atmospheric radiative transfer equation, a physics-based algorithm is pre- sented to integrate four pairs of MODIS measurements from the Terra and Aqua satellites to retrieve simultaneously atmospheric temperature-humidity profile, land-surface temperature and emissivity. Three pairs of MODIS data at two field sites in China, Luancheng...     

Interaction properties of complex modified Korteweg-de Vries (mKdV) solitons

Interaction properties of complex solitons are studied for the two U(1)-invariant integrable generalizations of the modified Korteweg-de Vries (mKdV) equation, given by the Hirota equation and the Sasa-Satsuma equation, which share the same traveling wave (single-soliton) solution having a sech profile characterized by a constant speed and a constant phase angle. For both equations, nonlinear interactions in which a fast soliton collides with a slow soliton are shown to be described by 2-soliton solutions that can have three different types of interaction profile, depending on the speed ratio and the relative phase angle of the individual solitons. In all cases, the shapes and speeds of the solitons are found to be preserved apart from a shift in position such that their center of momentum moves at a constant speed. Moreover, for the Hirota equation, the phase angles of the fast and slow solitons are found to remain unchanged, while, for the Sasa-Satsuma equation, the phase angles are shown to undergo a shift such that the relative phase between the fast and slow solitons changes sign.