Inhibitor of fatty acid amide hydrolase normalizes cardiovascular function in hypertension without adverse metabolic effects

The enzyme fatty acid amide hydrolase (FAAH) catalyzes the in vivo degradation of the endocannabinoid anandamide, thus controlling its action at receptors. A novel FAAH inhibitor, AM3506, normalizes the elevated blood pressure and cardiac contractility of spontaneously hypertensive rats (SHR) without affecting these parameters in normotensive rats. These effects are due to blockade of FAAH and a corresponding rise in brain anandamide levels, resulting in CB? receptor-mediated decrease in sympathetic tone. The supersensitivity of SHR to CB? receptor-mediated cardiovascular depression is related to increased G protein coupling of CB? receptors. Importantly, AM3506 does not elicit hyperglycemia and insulin resistance seen with other FAAH inhibitors or in FAAH?/? mice, which is related to its inability to inhibit FAAH in the liver due to rapid hepatic uptake and metabolism. This unique activity profile offers improved therapeutic value in hypertension.     

Petrophysical and Capillary Properties of Compacted Salt

This paper reports experimental results that demonstrate petrophysical and capillary characteristics of compacted salt. The measured data include porosity, gas permeability, pore size distribution, specific surface area, and gas-brine breakthrough and capillary pressure. Salt samples employed in the experiments were prepared by compacting sodium chloride granulates at high stresses for several hours. They represent an intermediate consolidation stage of crushed salt under in-situ conditions. The porosity and permeability of compacted salt showed similar trends to those expected in backfilled regions of waste repositories excavated in salt rock. The correlation between the measured porosity and permeability seems to be independent of the compaction parameters for the range examined in this study. The correlation also shows a different behaviour from that of rock salt. The data of all petrophysical properties show that the pore structure of compacted salt can be better characterized by fracture permeability models rather than capillary bundle ones. Simple creep tests, conducted on the fully-brine-saturated compacted salt samples, yielded similar strain rates to those obtained by a steady-state mechanical model developed from the tests on fully brine-saturated granular salt. A modified procedure is proposed for the evaluation of restored-state capillary pressure data influenced by the material creep. The characteristic parameters for the capillary behaviour of compacted salt are determined by matching the Brooks-Corey and van Genuchten models with the measured data. The Leverett functions determined with different methods agree well.     

Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole

In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman spectra (50-3500 cm(-1)) of 2-ABD were recorded. The molecular geometry, harmonic vibrational wavenumbers and bonding features of 2-ABD in the ground-state have been calculated by using the density functional B3LYP method with 6-311++G(d,p) and 6-31G(d) as basis sets. The energy and oscillator strength were calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra.     

Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations

In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-chloro-7-nitrobenzofurazan (NBD-Chloride). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra (50-4000 cm(-1)) of NBD-Chloride were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of NBD-Chloride in the ground-state have been calculated by using the density functional B3LYP method with 6-311++G (d, p) as higher basis set. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) result in DMSO and CDCl3 solvents complements with each other. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulate infrared and Raman spectra of the title compound which show good agreement with observed spectra.     

Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations

In this work, the molecular conformation and vibrational analysis of 2-, 3-, 4-nitrobenzenesulfonamide (abbreviated as 2-, 3-, 4-NBSA) were presented for the ground state using experimental techniques (FT-IR and FT-Raman) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The complete assignments of fundamental vibrations were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The effects of the nitro group substituent on the characteristic benzene sulfonamides bands in the spectra were discussed. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. Optimized structure of compounds were interpreted and compared with the earlier reported experimental values for studied molecules. The observed and the calculated geometric parameters and vibrational wavenumbers were compared and found to be in good agreement.     

Percolation Effects of Grain Contacts in Partially Saturated Sandstones: Deviations from Archie’s Law

We study the resistivity index of Fontainebleau and Bentheimer sandstones at ambient conditions down to low water saturations both experimentally and numerically. Numerical simulations are in good agreement with experimental measurements of capillary drainage resistivity index by the porous plate method down to water saturations as low as S _w = 10 %. Fontainebleau sandstone exhibits a percolating network of grain contacts, while the higher porosity Bentheimer sandstone does not. We show that this difference in the topological connection of conductive films at low water saturations is responsible for the non-Archie behaviour of Fontainebleau sandstone. Furthermore, it is necessary to attribute a grain contact conductivity to the grain contacts in Fontainebleau sandstone to reconcile experiment and numerical simulation. Conductive films organised as pendular rings around grain contacts are not able to explain this result.     

Flows around moving bodies using a dynamic unstructured overset-grid method

In this article, a computational fluid dynamics algorithm is presented for simulations of complex unsteady flows around rigid moving bodies using an unstructured overset-grid method. For this purpose, a highly automated, three-dimensional, tetrahedral, unstructured overset-grid method is developed with one-cell-width overlapping zone in order to model the arbitrary geometries for steady and unsteady flow simulations. A method has been described to obtain the inter-grid boundaries of the one-cell-wide overlapping zone shared by a background grid and a minor grid. In the overset-grid methodology, vector intersection algorithm and bounding box techniques have been utilised. The mesh refinement and overset-scheme conservation studies proved the accuracy and efficiency of the method developed here. The applications of the developed algorithms were also performed through simulations that included complex internal flows around a flow-control butterfly valve as well as flows in an internal combustion engine with a moving piston. Lastly, validations with experimental data were conducted for both steady and unsteady flows around rigid bodies with relative motions.