A multigrid procedure for Cartesian ghost‐cell methods

This paper proposes a multigrid technique for Cartesian grid flow solvers. A recently developed ghost body‐cell method for inviscid flows is combined with a nested‐level local refinement procedure, which employs multigrid to accelerate convergence to steady state. Different from standard multigrid applications for body‐fitted grids, a fictitious residual needs to be defined in the ghost cells to perform a correct residual collection and thus to avoid possible stalling of the multigrid procedure. The efficiency of the proposed local refinement multigrid Cartesian method is demonstrated for the case of the inviscid subsonic flow past a circular body. Copyright © 2008 John Wiley & Sons, Ltd.     

Aggregation of perfluoroctanoate salts studied by 19F NMR and DFT calculations: counterion complexation, poly(ethylene glycol) addition, and conformational effects

The aggregation of perfluoroctanoate salts in H(2)O is studied by (19)F NMR on solutions of LiPFO, NaPFO, and CsPFO, without and with the addition of two poly(ethylene glycol) (PEG) oligomers of molecular weight 1500 and 3400 Da, respectively, and with the addition of suitable crown ethers. The (19)F chemical shift (cs) trends are monitored, at 25 °C, in a concentration range including the critical micellar concentration (cmc) or, in the presence of PEG, the critical aggregation concentration (cac). The cac values in the samples with PEG are lower than the cmc values of the corresponding samples without PEG; moreover, the (19)F cs trends above the cac and above the polymer saturation concentration reveal and help to explain some peculiarities of the aggregation process of PEG on PFO micelles, which, in the first step, seems to occur while the surfactant concentration in water is still increasing. Also in LiPFO/H(2)O or NaPFO/H(2)O solutions containing 12-crown-4 or 15-crown-5 ethers, suitable to complex Li(+) or Na(+) ions, respectively, the cmc decreases. On the other hand, the micellization process in the presence of crown ethers does not show other peculiarities. The prevailing conformations of the PFO chain are discussed on the basis of quantum-mechanical calculations. The theoretical chemical shifts were computed at the DFT level of theory, taking into account the effects of the environment by means of the IEF-PCM method. The helical structure is the most stable one, but anti conformations are easily accessible, in both the aqueous and fluorinated environment. The comparison between computed and experimental chemical shifts indicates that anti conformations are more important in the micelles than in water and in CsPFO micelles than in LiPFO or NaPFO ones.     

Fourth order evolution equations which describe pseudospherical surfaces

Differential equations that describe pseudospherical surfaces are considered. These equations are equivalent to the structure equations of a metric with Gaussian curvature K=−1$K=-1$. They can also be described as the compatibility condition of an associated linear problem also referred to as a zero curvature representation. A complete and explicit classification of a class of fourth order evolution equations is given. The classification provides four huge classes (referred to as Types I–IV) of fourth order evolution equations that describe pseudospherical surfaces, together with the associated one (or more) parameter linear problems. The differential equations of each type are determined by choosing certain arbitrary differentiable functions. Fourth-order member of the Burgers hierarchy and a modified Kuramoto–Sivashinsky equation are examples of equations described by Types I and IV, respectively. Many other explicit examples are presented.     

1,3‐Benzothiazoles as Antimicrobial Agents

Starting from 2‐amino‐1,3‐mercaptobenzothiazoles recently reported ( 1a , 1b , 1c , 1d , 1e , 1f , 1g , 1h ), a series of the corresponding 2‐mercapto‐1,3‐benzothiazole isosters ( 2a , 2b , 2c , 2d , 2e , 2f , 2g , 2h ) were screened for their in vitro antibacterial and antifungal activities. Results underline that the presence of the mercapto moiety at the 2‐position of the heterocyclic nucleus is crucial for activity against bacteria. The biological screening against Candida spp. identified commercial 2f as the most promising compound as antifungal against Candida albicans and tropicalis. Molecular modeling studies supported these results. Then, to enlarge structure‐activity relationship (SAR) studies on series 1 , newly synthesized compounds ( 1k , 1l , 1m , 1n , 1o , 1p ) were reported. All the compounds belonging to this series and bearing a bulky substituent at the 6‐position of the aryl moiety showed high antifungal activity.     

Integrated NMR and computational study of push-pull NLO probes: interplay of solvent and structural effects

In this study we combined QM calculations and NMR measurements to understand at a detailed level the complex interplay of structural/electronic properties with the effects of the solvent in the NLO activity of push-pull systems, quantified in terms of variations of the static hyperpolarizability. Different parameters (bond lengths and bond length alternation, vibrational frequencies, electronic charge distribution) are introduced and tested to rationalize both the solvent sensitivity of three molecular systems (namely, p-nitroaniline, ethyl 4-ammino benzoate, and 5-nitro-1H-indole) and the differences among them. This analysis has finally allowed us to establish a clear correlation between the charge transfer behavior of the systems, their NLO properties, and NMR parameters also validating simplified but effective chemical analyses based on resonance limit forms.     

Absolute determination of the two photon cross section in NADH

Experimental evidence of two photon absorption in NADH coenzyme at ruby frequency is reported. The γ₂ non linear two photon cross section has been measured by means of two different experimental methods. The high absolute value found (γ₂ = 3.4 x 10^-48cm⁴s) confirms that the reaction rate modifications of NADH under laser irradiation are due to non-linear absorption processes.     

Two-photon transition and non-linear transmittance in CdSe0.5S0.5

The non-linear cross section for two-photon process has been measured in CdSe_0.5S_0.5 at two different wave-lengths by the single-beam non-linear transmittance technique. The experimental results are compared with the theoretical values.