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Geometrical Parameters (geometrical + parameter)
Selected AbstractsNear-lithostatic pore pressure at seismogenic depths: a thermoporoelastic modelGEOPHYSICAL JOURNAL INTERNATIONAL, Issue 3 2006Francesca Zencher SUMMARY A model is presented for pore pressure migration through a transition layer separating a meteoric aquifer at hydrostatic pressure from a deeper reservoir at lithostatic pressure. This configuration is thought to be pertinent to the South Iceland seismic zone (SISZ) and to other tectonically active regions of recent volcanism, where volatiles are continuously released by ascending magma below the brittle,ductile transition. Poroelastic parameters are computed for basaltic rock. The model is 1-D, the fluid viscosity is temperature dependent and rock permeability is assumed to be pressure dependent according to a dislocation model of a fractured medium. Environment conditions are considered, pertinent to basalt saturated with water at shallow depth (case I) and at mid-crustal depth (case II). If the intrinsic permeability of the rock is high, no significant effects are observed in the pressure field but advective heat transfer shifts the brittle,ductile transition to shallower depths. If the intrinsic permeability is low, the pressure-dependent permeability can propagate near-lithostatic pore pressures throughout most of the transition layer, while the temperature is practically unaffected by advective contributions so that the rock in the transition layer remains in brittle condition. Geometrical parameters characterizing the fracture distribution are important in determining the effective permeability: in particular, if an interconnected system of fractures develops within the transition layer, the effective permeability may increase by several orders of magnitude and near-lithostatic pore pressure propagates upwards. These modelling results have important bearings on our understanding of seismogenic processes in geothermal areas and are consistent with several geophysical observations in the SISZ, in connection with the two 2000 June M= 6.5 earthquakes, including: (i) fluid pressure pulses in deep wells, (ii) low resistivity at the base of the seismogenic layer, (iii) low VP/VS ratio and time-dependent seismic tomography, (iv) heterogeneity of focal mechanisms, (v) shear wave splitting, (vi) high b -value of deep foreshocks, (vii) triggered seismicity and (viii) Radon anomalies. [source] Theoretical ab initio study of NO and CO depollution reaction catalyzed by copperINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 6 2001O. Bouhlel Abstract The reaction between NO and CO leading to N2 and CO2 is the most studied depollution process of the former molecules. An ab initio study of a multistage mechanism of this reaction catalyzed by copper was performed at SCF level. Many intermediates intervene in the proposed mechanism, such as CuCO, CuNO, CuO, and NCO. Geometrical parameters, atomic charge, dipole moment, vibrational normal mode wave number, and dissociation energy of intervening molecules were calculated. Thermochemistry parameters (,H, ,G, ,S) were also obtained. Transition state has also been determined and has allowed us to discuss the reaction mechanism. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 [source] An exact sinusoidal beam finite elementPROCEEDINGS IN APPLIED MATHEMATICS & MECHANICS, Issue 1 2008Zdzislaw Pawlak The purpose of the paper is to derive an efficient sinusoidal thick beam finite element for the static analysis of 2D structures. A two,node, 6,DOF curved, sine,shape element of a constant cross,section is considered. Effects of flexural, axial and shear deformations are taken into account. Contrary to commonly used curvilinear co,ordinates, a rectangular co,ordinates system is used in the present analysis. First, an auxiliary problem is solved: a symmetric clamped,clamped sinusoidal arch subjected to unit nodal displacements of both supports is considered using the flexibility method. The exact stiffness matrix for the shear,flexible and compressible element is derived. Introduction of two parameters "n" and "t" enables the identification of shear and membrane influences in the element stiffness matrix. Basing on the principle of virtual work a full set of 18 shape functions related to unit support displacements is derived (total rotations of cross,sections, tangential and normal displacements along the element). The functions are found analytically in the closed form. They are functions of one linear dimensionless coordinate of x,axis and depend on one geometrical parameter of sinusoidal arch, height/span ratio "c" and on physical and geometrical properties of the element cross,section. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Excited State Intramolecular Proton Transfer of New Diphenyl- ethylene Derivatives Bearing Imino Group: A Combination of Experimental and Theoretical InvestigationCHINESE JOURNAL OF CHEMISTRY, Issue 7 2010Fang Gao Abstract In this paper, we described the synthesis and characterization of new diphenylethylene bearing imino group. We concentrated particularly on the investigation of the possibility of the excited state intramolecular charge transfer (ESIPT) of the new dyes experimentally and theoretically. The absorption and fluorescence spectroscopy of the dyes were determined in various solvents. The results showed that the maximal absorption wavelength of 2-[(4,- N,N -dimethylamino-diphenylethylene-4-ylimino)methyl]phenol (C1) and 4-[(4,- N,N -dimethylamino-diphenylethylene-4-ylimino)methyl]phenol (C2) exhibited almost independence on the solvent polarity. While as contrast, the maximal fluorescence wavelength of the dyes showed somewhat dependence on the solvent polarity. In particular, C1 displayed well-separated dual fluorescence spectroscopy. The second fluorescence peak was characterized with an "abnormal" fluorescence emission wavelength in aprotic solvents with large Stokes shift (ca. 140 nm in THF), which was much more than normal Stokes shift (ca. 30 nm in THF). This emission spectroscopy could be assigned to ESIPT emission. On the other hand, the ESIPT fluorescence of C1 was much reduced or lost in the protic solvents. While, only normal fluorescence emission was detected in various solvents. Although the absorption maxima of C1 exhibited about 10 nm red-shift with respect to those of C2, the normal fluorescence maxima of C1 and C2 were almost identical in various solvents. These results suggested that C1 could undergo ESIPT, but C2 was not able to proceed ESIPT. The molecular geometry optimization of phototautomers in the ground electronic state (S0) was carried out with HF method (Hartree-Fock) and at DFT level (Density Functional Theory) using B3LYP both, while the CIS was employed to optimize the geometries of the first singlet excited state (S1) of the phototautomers of C1 and C2 respectively. The properties of the ground state and the excited state of the phototautomers of C1 and C2, including the geometrical parameter, the energy, the frontier orbits, the Mulliken charge and the dipole moment change were performed and compared completely. The data were analyzed further based on our experimental results. Furthermore, the absorption and fluorescence spectra were calculated in theory and compared with the measured ones. The rate constant of internal proton transfer (9.831×1011 s,1) of C1 was much lower than that of salicylidene methylamine (C3, 2.045×1015 s,1), which was a typical Schiff base compound and was well demonstrated to undergo ESIPT easily under photoexcitation. [source] Photoinduced Excited State Intramolecular Proton Transfer of New Schiff Base Derivatives with Extended Conjugated Chromophores: A Comprehensive Theoretical SurveyCHINESE JOURNAL OF CHEMISTRY, Issue 6 2010Qi Wang Abstract This paper presented comprehensive theoretical investigation of excited state intramolecular proton transfer (ESIPT) of four new large Schiff base derivatives with extended conjugated chromophores. The properties of the ground state and the excited state of phototautomers of C1 to C4 [C1: 2-(4,-nitro-stilbene-4-ylimino)methylphenol; C2: 2-(4,-cyano-stilbene-4-ylimino)methylphenol; C3: 2-(4,-methoxyl-stilbene-4-ylimino)methylphenol; C4: 2-(4,- N,N -diethylamino-stilbene-4-ylimino)methylphenol], which included geometrical parameter, energy, rate constant, frontier orbit, Mulliken charge, dipole moment change, were studied by DFT (density functional theory), CIS (configuration interaction singles-excitation), TDDFT (time-dependent DFT) methods to analyze the effects of chromophore part on the occurrence of ESIPT and the role of substituent groups. The structural parameter calculation showed that the shorter RHN and larger ROH from enol to enol* form, and less twisted configuration in the excited state implied that these molecules could undergo ESIPT as excitation. Stable transition states and a low energy barrier were observed for C1 to C4. This suggested that chromophore part increased some difficulty to undergo ESIPT for these molecules, while the possibility of occurrence of ESIPT was quite high. The negative ,E* (,9.808 and ,9.163 kJ/mol) of C1 and C2 and positive ,E* (0.599 and 1.029 kJ/mol) of C3 and C4 indicated that withdrawing substituent groups were favorable for the occurrence of ESIPT. The reaction rate constants of proton transfer of these compounds were calculated in the S0 and S1 states respectively, and the high rate constants of these compounds were observed at S1 state. C1 even reached at 1.45×1015 s,1 in the excited state, which is much closed to 2.05×1015 s,1 of the parent moiety (salicylidene methylamine). Electron-donating and electron-withdrawing substituent groups had different effects on the electron density distribution of frontier orbits and Mulliken charges of the atoms, resulting in different dipole moment changes in enol*,keto* process. These differences in turn suggested that C1 and C2 had more ability to undergo ESIPT than C3 and C4. The ultraviolet/visible absorption spectra, normal fluorescence emission spectra and ESIPT fluorescence emission spectra of these compounds were predicted in theory. [source] Application of High Current and Current Zero Simulations of High-Voltage Circuit BreakersCONTRIBUTIONS TO PLASMA PHYSICS, Issue 10 2006C. M. Franck Abstract This paper reports on the use of computational fluid dynamic (CFD) simulations to predict the interruption behaviour of high-voltage circuit breakers (HV-CB) using the self-blast principle. Two different levels of accuracy of the arc model are proven to be sufficiently accurate for simulating the high-current phase and the period around current zero (CZ). For the high-current phase, a simplified equivalent model of the arc is implemented to predict the pressure build-up, and even more important to accurately trace the hot gas from the arcing zone into the exhausts and the heating volume. A detailed analysis of the gas mixing in the heating volume for different arcing times and current amplitudes showed the optimum geometrical design of the heating volume. For the CZ phase, a more detailed arc model is needed including the effects of ohmic heating, radiative energy transfer, and turbulent cooling fully resolved in space and time. The validation with experiments was done and shows good agreement which justifies the use of the implemented model. With it, scaling laws varying only one parameter at a time (pressure and applied current slope) were derived and confirm previously found empirical laws. This is of particular interest, as it is very difficult to derive such scaling laws from experiments where the scatter is always very large and where it is impossible to vary only one parameter at a time. The influence of the most important geometrical parameters of the nozzle on the interruption performance is shown. In addition to previous experimental indications of this, the simulation reveals that turbulent cooling on the arc edge is the main reason for the difference in interruption performance. Moreover, the exact spatio-temporal build-up of arc resistance and with it the detailed understanding of the arc interruption process is possible and shown here for the first time. These simulations enable us to predict HV-CB performance and to minimise the number of development tests and are routinely used in new development projects. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Structural and Magnetic Properties of Various Ferromagnetic NanotubesADVANCED MATERIALS, Issue 45 2009Xiu-Feng Han Abstract The structural and magnetic properties of ferromagnetic nanotubes fabricated by a low cost electrodeposition method are investigated. The fabrication of various elemental ferromagnetic materials are described, such as Fe, Co, and Ni, and ferromagnetic alloys, such as NiFe, CoPt, CoFeB, and CoCrPt nanotube arrays, in aluminum oxide templates and polycarbonate membranes with different diameters, wall thicknesses, and lengths. The structural, magnetic, and magnetization reversal properties of these nanotubes are investigated as a function of the geometrical parameters. The angular dependence of the coercivity indicates a transition from the curling to the coherent mode for the ferromagnetic nanotubes. The results show that nanotube fabrication allows the outer and inner diameter, length, and thickness of the nanotubes to be tuned systematically. The magnetization processes of ferromagnetic nanotubes are influenced by the wall thickness. [source] Efficient computation of order and mode of corner singularities in 3D-elasticityINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 8 2001A. Dimitrov Abstract A general numerical procedure is presented for the efficient computation of corner singularities, which appear in the case of non-smooth domains in three-dimensional linear elasticity. For obtaining the order and mode of singularity, a neighbourhood of the singular point is considered with only local boundary conditions. The weak formulation of the problem is approximated by a Galerkin,Petrov finite element method. A quadratic eigenvalue problem (P+,Q+,2R) u=0 is obtained, with explicitly analytically defined matrices P,Q,R. Moreover, the three matrices are found to have optimal structure, so that P,R are symmetric and Q is skew symmetric, which can serve as an advantage in the following solution process. On this foundation a powerful iterative solution technique based on the Arnoldi method is submitted. For not too large systems this technique needs only one direct factorization of the banded matrix P for finding all eigenvalues in the interval ,e(,),(,0.5,1.0) (no eigenpairs can be ,lost') as well as the corresponding eigenvectors, which is a great improvement in comparison with the normally used determinant method. For large systems a variant of the algorithm with an incomplete factorization of P is implemented to avoid the appearance of too much fill-in. To illustrate the effectiveness of the present method several new numerical results are presented. In general, they show the dependence of the singular exponent on different geometrical parameters and the material properties. Copyright © 2001 John Wiley & Sons, Ltd. [source] Thermoeconomic optimization of the geometry of an air conditioning precooling air reheater dehumidifierINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 4 2006Rahim K. Jassim Abstract Exergy method of optimization for the geometrical parameters of an air conditioning precooling air reheater with turbulent flow is developed in this paper. The method is based on exergy, economic analysis and optimization theory. As there are humid air streams involved in the heat transfer process, then there are irreversibilities or exergy destruction, which is due to pressure losses, temperature difference and specific humidity gradient. These principle components of total irreversibility are not independent and there is a trade-off between them. Therefore, the purpose of this research paper is to study the effect of the geometry and the specific humidity of the two streams on the irreversibilities of a crossflow precooling air reheater dehumidifier. Also, the optimum balance between the three components of irreversibility is determined thereby giving the optimum solution for heat exchanger area. The total cost function is expressed on an annualized basis of the sum of the precooler capital cost and the running cost attributable to the precooler irreversibility. This total cost function is optimized in this paper according to the optimum heat transfer area and the total irreversibilities. Two optimum heat transfer areas were found for minimum total irreversibility and minimum total annual cost for a specific example. Finally, the relations between the typical operational variables such as heat transfer area, Reynolds numbers and the total annual cost for the precooler is developed and presented in graphs, which allow the calculation of the optimal heat transfer area, which gives the optimum irreversibility and minimum total annual cost. Copyright © 2005 John Wiley & Sons, Ltd. [source] On the transmission properties of left-handed microstrip lines implemented by complementary split rings resonatorsINTERNATIONAL JOURNAL OF NUMERICAL MODELLING: ELECTRONIC NETWORKS, DEVICES AND FIELDS, Issue 2 2006M. Gil Abstract In this paper, the transmission properties of left-handed microstrip lines implemented by etching complementary split rings resonators (CSRRs) and capacitive gaps in the ground plane and conductor strip, respectively, are investigated. To this end, we make use of the lumped element equivalent circuit model of the structure, from which an accurate analysis is carried out, and the influence of the main electrical parameters on the transmission properties is pointed out through electrical simulations. Aspects such as bandwidth and in-band ripple control are discussed in detail. The influence of the geometrical parameters is also discussed and interpreted to the light of the equivalent circuit model. From the results obtained, there are inferred design guidelines that are suitable for the design of metamaterial transmission lines subjected to specifications. Copyright © 2006 John Wiley & Sons, Ltd. [source] Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity,,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2008Rafael Y. O. Moreira Abstract Julocrotine, N -(2,6-dioxo-1-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Theoretical study of the reaction mechanism of proton transfer in glycinamideINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 9 2006Liqun Zhang Abstract To investigate the tautomerism of glycinamide that is induced by proton transfer, we present detailed theoretical studies on the reaction mechanism of both the isolated gas phase and H2O-assisted proton transfer process of glycinamide, using density functional theory calculations by means of the B3LYP hybrid functional. Twenty-six geometries, including 10 significant transition states, were optimized, and these geometrical parameters are discussed in detail. The relative order of the activation energy for hydrogen atom transfer of all the conformers has been systematically explored in this essay. For the amido hydrogen atom transfer process, the relative order of the activation energy is: IV < II < III < I, while in the carbonic hydrogen atom transfer process, the relative order is IV > II > III > I. Meanwhile, the most favorable structure for both the amido hydrogen atom transfer and the carbonic hydrogen atom transfer has been found. The involvement of the water molecule not only can stabilize the transition states and the ground states, but can also reduce the activation energy greatly. The superior catalytic effect of H2O has been discussed in detail. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source] Theoretical study of adsorption of methyl tert -butyl ether on broken clay minerals surfacesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2005A. Michalkova Abstract The interactions between methyl tert -butyl ether (MTBE) and differently defected tetrahedral and octahedral fragments of clay minerals containing Si4+, Al3+, and Mg2+ central cations have been studied at the B3LYP and MP2 levels of theory in conjunction with the 6-31G(d) basis set. MTBE interacts with defect clay structures due to the formation of multiple CH,O and OH,O hydrogen bonds. Interactions of MTBE with systems containing different types of defected mineral fragments were found to vary. Systems containing the same type of defected mineral fragment with different central cation interact almost the same way with MTBE. The formation of hydrogen bonds leads to changes in the geometrical parameters and to the polarization of MTBE. The values of the interaction energies depend on the charge of the mineral fragment. They amount to 5 kcal/mol,35 kcal/mol. MTBE interacts more preferably with octahedral fragments than with tetrahedral fragments that contain an Al3+ central cation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source] A bandpass filter with adjustable bandwidth and predictable transmission zerosINTERNATIONAL JOURNAL OF RF AND MICROWAVE COMPUTER-AIDED ENGINEERING, Issue 2 2010Li Zhu Abstract In this article, a microstrip bandpass filter with an adjustable bandwidth and predictable transmission zeros is proposed. The proposed filter is implemented by combining two hairpin edge-coupled resonators with interdigital capacitors. Compared to typical edge-coupled filters, the proposed filter provides a wider bandwidth resulting from a higher coupling strength between its resonators. To further increase the coupling and consequently the bandwidth, a pair of etched slots in the ground plane is used. By adjusting the geometrical parameters of the interdigital capacitors and etched slots, the bandwidth can be easily adjusted. The filter features two transmission zeros, which are determined by means of the semi-analytical model developed as part of this work. Furthermore, the proposed filters can be cascaded to obtain a sharper cutoff frequency response. Frequency responses of the filters from measurements are in good agreement with those simulated using IE3D in the 5,9 GHz range. © 2009 Wiley Periodicals, Inc. Int J RF and Microwave CAE, 2010. [source] The effect of nucleus implant parameters on the compressive mechanics of the lumbar intervertebral disc: A finite element studyJOURNAL OF BIOMEDICAL MATERIALS RESEARCH, Issue 2 2009Abhijeet Joshi Abstract A simplified finite element model of the human lumbar intervertebral disc was utilized for understanding nucleus pulposus implant mechanics. The model was used to assess the effect of nucleus implant parameter variations on the resulting compressive biomechanics of the lumbar anterior column unit. The effects of nucleus implant material (modulus and Poisson's ratio) and geometrical (height and diameter) parameters on the mechanical behavior of the disc were investigated. The model predicted that variations in implant modulus contribute less to the compressive disc mechanics compared to the implant geometrical parameters, for the ranges examined. It was concluded that some threshold exists for the nucleus implant modulus, below which little variations in load,displacement behavior were shown. Compressive biomechanics were highly affected by implant volume (under-filling the nucleus cavity, line-to-line fit, or over-filling the nucleus cavity) with a greater restoration of compressive mechanics observed with the over-filled implant design. This work indicated the effect of nucleus implant parameter variations on the compressive mechanics of the human lumbar intervertebral disc and importance of the "fit and fill" effect of the nuclear cavity in the restoration of the human intervertebral disc mechanics in compression. These findings may have clinical significance for nucleus implant design. © 2009 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2009 [source] Association of Geometric Factors and Failure Load Level With the Distribution of Cervical vs.JOURNAL OF BONE AND MINERAL RESEARCH, Issue 6 2006Trochanteric Hip Fractures Abstract We experimentally studied the distribution of hip fracture types at different structural mechanical strength. Femoral neck fractures were dominant at the lowest structural strength levels, whereas trochanteric fractures were more common at high failure loads. The best predictor of fracture type across all failure loads and in both sexes was the neck-shaft angle. Introduction: Bone geometry has been shown to be a potential risk factor for osteoporotic fractures. Risk factors have been shown to differ between cervical and trochanteric hip fractures. However, the determinants of cervical and trochanteric fractures at different levels of structural mechanical strength are currently unknown. In addition, it is not known if the distribution of fracture types differs between sexes. The aim of this experimental study on excised femora was to investigate whether there exist differences in the distribution of cervical and trochanteric fractures between different structural mechanical strength levels and different sexes and to identify the geometric determinants that predict a fracture type. Materials and Methods: The sample was comprised of 140 cadavers (77 females: mean age, 81.7 years; 63 males: mean age, 79.1 years) from whom the left femora were excised for analysis. The bones were radiographed, and geometrical parameters were determined from the digitized X-rays. The femora were mechanically tested in a side impact configuration, simulating a sideways fall. After the mechanical test, the fracture patterns were classified into cervical and trochanteric. Results: The overall proportion of cervical fractures was higher in females (74%) than in males (49%) (p = 0.002). The fracture type distribution differed significantly across load quartiles in females (p = 0.025), but not in males (p = 0.205). At the lowest load quartiles, 94.7% of fractures in female and 62.5% in males were femoral neck fractures. At the highest quartiles, in contrast, only 52.6% of fractures in females and 33.3% in males were cervical fractures. Among geometric variables, the neck-shaft angle was the best predictor of fracture type, with higher values in subjects with cervical fractures. This finding was made in females (p < 0.001) and males (p = 0.02) and was consistent across all failure load quartiles. Conclusions: Femoral neck fractures predominate at the lowest structural mechanical strength levels, whereas trochanteric fractures are more common at high failure loads. Females are more susceptible to femoral neck fractures than males. The best predictor of fracture type across all structural strength levels and both sexes was the neck-shaft angle. [source] High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A, state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeClJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 3 2010Daniel K. W. Mok Abstract CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X,1A, and Ã1A, states of HGeCl. The fully relativistic effective core potential, ECP10MDF, and associated standard valence basis sets of up to the aug-cc-pV5Z quality were employed for Ge. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HGeCl. Based on the currently, most systematic CCSD(T) calculations performed in this study, the best theoretical geometrical parameters of the X,1A, state are re(HGe) = 1.580 ± 0.001 Å, ,e = 93.88 ± 0.01° and re(GeCl) = 2.170 ± 0.001 Å. In addition, Franck-Condon factors including allowance for anharmonicity and Duschinsky rotation between these two states of HGeCl and DGeCl were calculated employing CCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate Ã1A, , X,1A, SVL emission spectra of HGeCl and DGeCl. The iterative Franck-Condon analysis (IFCA) procedure was carried out to determine the equilibrium geometrical parameters of the Ã1A, state of HGeCl by matching the simulated, and available experimental SVL emission spectra of HGeCl and DGeCl of Tackett et al., J Chem Phys 2006, 124, 124320, using the available, estimated experimental equilibrium (r) structure for the X,1A, state, while varying the equilibrium geometrical parameters of the Ã1A, state systematically. Employing the derived IFCA geometry of re(HGe) = 1.590 Å, re(GeCl) = 2.155 Å and ,e(HGeCl) = 112.7° for the Ã1A, state of HGeCl in the spectral simulation, the simulated absorption and SVL emission spectra of HGeCl and DGeCl agree very well with the available experimental LIF and SVL emission spectra, respectively. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [source] Designing and optimization of parameters of delta-4 parallel manipulator for a given workspaceJOURNAL OF FIELD ROBOTICS (FORMERLY JOURNAL OF ROBOTIC SYSTEMS), Issue 9 2003A. Kosinska In the paper, the algorithm of designing some geometrical parameters of a Delta parallel manipulator has been described. The manipulator is to work in a specified workspace, which is given as a set of points. The first step of the algorithm seeks the possible solutions, and because there are an infinite number of them, the objective of the second step is to limit the number by an optimization. Owing to this, it is possible to find parameters of the manipulator, whose workspace contains the specified points. © 2003 Wiley Periodicals, Inc. [source] Microstructure evolution in age-hardenable aluminium alloy during processing by hydrostatic extrusionJOURNAL OF MICROSCOPY, Issue 1 2006M. LEWANDOWSKA Summary In the present work, scanning and transmission electron microscopy were used to investigate the microstructural evolution occurring during the hydrostatic extrusion of an age-hardenable aluminium alloy. It was shown that processing by hydrostatic extrusion leads to grain refinement to 95 nm in equivalent diameter. Hydrostatic extrusion also influences the geometrical parameters of two different types of particle: intermetallic inclusions and precipitates. The intermetallic inclusions slightly decrease in mean equivalent diameter, but their size remains at the micrometre level. The precipitates are fragmented to nanoscale spherical particles, and their evolution delays the process of grain refinement. [source] Substituent effects in the Baeyer,Villiger reaction of acetophenones: a theoretical studyJOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 7 2009Lino Reyes Abstract This paper reports the first complete theoretical study of substituent effects on the mechanism of the Baeyer, Villiger (BV) reaction in non-polar solvents taking into account the lowest-energy mechanism that has been proposed for this rearrangement which is non-ionic and fully concerted. The BV reaction of p -substituted acetophenones, p -XC6H4COCH3 (X,=,NO2, CN, H, CH3, OCH3), with performic (PFA) and trifluoroperacetic (TFPAA) acids, catalyzed by formic (FA) and trifluoroacetic (TFAA) acids, respectively, using the MPWB1K functional and the 6-311G(d,p) and 6-311++G(d,p) basis sets, are studied. Solvent effects are taken into account by means of the PCM continuum model using dichloromethane as solvent. Electron-donating substituents on the aryl group have a relatively small activation effect on the first step, but a pronounced activation effect on the second to the point of being able to change the rate-determining step (RDS) of the reaction, as observed in the case of p -methoxyacetophenone with TFPAA acids. After analyzing the changes in Gibbs free energy of activation, geometrical parameters, and charge distributions of the transition states (TSs), explanations are provided for the two distinct effects that substituents on the ketone have on the kinetics of the addition and migration steps of the BV oxidation. The effect of the acid/peracid pair used is also discussed. Copyright © 2008 John Wiley & Sons, Ltd. [source] Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetateJOURNAL OF RAMAN SPECTROSCOPY, Issue 6 2010C. Yohannan Panicker Abstract The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate were studied. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The simultaneous Raman and infrared (IR) activations of the CO stretching mode in the carbamoyl moiety show a charge transfer interaction through a ,-conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the CO bond and increases the double bond character of the CN bonds. The first hyperpolarizability and predicted IR intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures, which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures. Copyright © 2009 John Wiley & Sons, Ltd. [source] Miniaturized dual-mode triangular patch filter with inverted V-shaped slotMICROWAVE AND OPTICAL TECHNOLOGY LETTERS, Issue 10 2006Chien-Jen Wang Abstract In this paper, an isosceles triangular patch resonator with an inverted V-shaped slot pattern is fabricated to realize a miniaturized microstrip dual-mode filter. The proposed structure possesses the elliptic characteristic and has the advantage of size and loss reduction. After analyzing the results, the relationships between the filter characteristics and the geometrical parameters of the inverted V-shaped slot are derived. The dual-mode filter exhibits a fractional bandwidth of 14.5% centered at 1.93 GHz with the lowest insertion loss of 1.4 dB. It is shown that a size reduction of 37% is achieved compared with a conventional dual-mode triangular filter. © 2006 Wiley Periodicals, Inc. Microwave Opt Technol Lett 48: 1969,1974, 2006; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.21824 [source] Characterization of monolithic spiral inductor using neural networksMICROWAVE AND OPTICAL TECHNOLOGY LETTERS, Issue 4 2002A. Ouchar Abstract The characterization of a monolithic spiral inductor (MSI) by using a multilayer neural network approach is presented in this Letter. The inductance, physical, and geometrical parameters are extracted in order to perform a full characterization of MSI. A three-layer neural network was used for accurate representation. The results obtained by using neural networks are compared with measured S parameters of typical MSI. © 2002 Wiley Periodicals, Inc. Microwave Opt Technol Lett 34: 299,302, 2002; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.10442 [source] Optical properties of thick metal nanohole arrays fabricated by electron-beam and nanosphere lithographyPHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 5 2009Ahmad Reza Hajiaboli Abstract Optically thick metallic nanohole structures were fabricated using two different methods , electron-beam and nanosphere lithography. The nanosphere lithography technique was based on self-assembling of polystyrene or silica nanospheres (0.560,1.25 ,m in diameter) followed by the deposition of a silver film. The holes size and periodicity of the patterns as well as optical properties (transmission and reflection in the Visible,NIR) of the structures were investigated. The extraordinary optical transmission (EOT) was studied experimentally in both structures and it was found to be dependent on the geometrical parameters (holes shape, diameter and periodicity of structures). As the samples were made for long range order, the effect of the defects like missing holes, change of periodicity or variation of the holes shape, were also studied. The experimental results, especially the position of the SPR band in the different nanohole structures, were compared with those found by simulation carried out with 3D FDTD (finite difference time domain). (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Torsional Vibration Damping Through Frictional Torsion Damper with Structural Friction and Slide Taken into ConsiderationPROCEEDINGS IN APPLIED MATHEMATICS & MECHANICS, Issue 1 2005Zbigniew Skup Ph. DSC The paper is concerned with a non-linear discrete stationary mechanical system containing a frictional torsion damper. Proper effect of vibration damping in a two-degree-of freedom system can be reached by the right selection of geometrical parameters for given loads, as pre-determined by a mathematical model. Structural friction was considered, as well as small relative sliding of damper's discs cooperating with a plunger. The system vibrates under harmonic excitation. The problem was considered on the assumption of uniform unit pressure distribution between the contacting surfaces of friction discs and the plunger. When the discs are sliding, the friction coefficient varies, depending on relative angular velocity. Friction characteristics were assumed on the basis of the author's own research and experimental testing by other authors. Properties of the material were assumed to be in accordance with classical theory of elasticity. The author analysed the influence of parameters of the dynamic system upon amplitude and frequency characteristics as well as on phase and frequency characteristics. The equation of motion was solved by means of the slowly-varying-parameters method and, in order to compare the results, by means of numerical simulation. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Technical note: Forearm pronation efficiency analysis in skeletal remainsAMERICAN JOURNAL OF PHYSICAL ANTHROPOLOGY, Issue 3 2009Ignasi Galtés Abstract This work presents an original methodology for analyzing forearm-pronation efficiency from skeletal remains and its variation with regard to changes in the elbow position. The methodology is based on a biomechanical model that defines rotational efficiency as a mathematical function expressing a geometrical relationship between the origin and insertion of the pronator teres. The methodology uses humeral distal epiphysis photography, from which the geometrical parameters for the efficiency calculus can be obtained. Rotational efficiency is analyzed in a human specimen and in a living nonhuman hominoid (Symphalangus syndactylus) for a full elbow extension (180°) and an intermediate elbow position (90°). In both specimens, the results show that this rotational-efficiency parameter varies throughout the entire rotational range and show a dependency on the elbow joint position. The rotational efficiency of the siamang's pronator teres is less affected by flexion of the forearm than that of the human. The fact that forearm-pronation efficiency can be inferred, even quantified, allows us to interpret more precisely the functional and evolutionary significance of upper-limb skeletal design in extant and fossil primate taxa. Am J Phys Anthropol 2009. © 2009 Wiley-Liss, Inc. [source] A Discussion on Minimum Spout Velocity and Jet Penetration LengthTHE CANADIAN JOURNAL OF CHEMICAL ENGINEERING, Issue 1 2004Hsiaotao T. Bi Abstract The similarity and difference between the flat-bottom and cone-bottom cylindrical spouted beds, conical spouted beds and vertical upward jets in fluidized beds have been analyzed in this paper based on the effects of geometrical parameters on the minimum spouting velocity and operating stabilities of the spouted beds. The effect of angle on minimum spouting velocity was found to be only significant within the range of 30 to 60 degrees cone angles. Minimum spouting velocity in deep cylindrical spouted beds was proportional to the square root of the static bed height, but was proportional to the static bed height in conical spouted beds and large cylindrical spouted beds with small height-to-diameter ratio. The relationship between the minimum spouting velocity and the static bed height was consistent with that between jet velocity and the vertical jet penetration length in jetting fluidized beds. Les similitudes et différences entre les lits jaillissants cylindriques à fond plat et à fond conique, les lits jaillissants coniques et les jets ascendants verticaux dans des lits fluidisés, ont été analysées dans cet article en s'appuyant sur les effets des paramètres géométriques sur la vitesse de jaillissement minimale et la stabilité de fonctionnement des lits fluidisés. On a trouvé que l'effet de l'angle sur la vitesse jaillissante minimale était significatif seulement pour des angles de cône compris entre 30 et 60 degrés. La vitesse de jaillissement minimale dans les lits fluidisés jaillissants cylindriques profonds est proportionnelle à la racine carrée de la hauteur de lit statique, mais est proportionnelle à la hauteur de lit statique dans les lits jaillissants coniques et les grands lits jaillissants cylindriques d'un faible rapport hauteur-diamètre. La relation entre la vitesse de jaillissement minimale et la hauteur de lit statique est consistante avec celle obtenue entre la vitesse de jet et la longueur de pénétration de jet vertical dans les lits fluidisés à jets. [source] Geometrical theory of triple junctions of CSL boundariesACTA CRYSTALLOGRAPHICA SECTION A, Issue 4 2001V. Y. Gertsman When three grain boundaries having misorientations generating coincidence site lattices (CSLs) meet at a triple junction, a common (triple-junction) CSL is formed. A theory is developed as a set of theorems establishing the relationships between the geometrical parameters of the grain-boundary and triple-junction CSLs. Application of the theory is demonstrated in detail for the case of the cubic crystal system. It is also shown how the theory can be extended to an arbitrary crystal lattice. [source] Monitoring structural transformations in crystals.ACTA CRYSTALLOGRAPHICA SECTION B, Issue 6 2007Structural changes proceeding in a crystal during the Yang photocyclization of the salt 6,6-diethyl-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate with (1S)-1-(4-methylphenyl)ethylamine were monitored by means of X-ray structure analysis. The course of the photoreaction was evaluated on the basis of the geometrical parameters for the pure reactant crystal. Variations in the cell constants, the product content, the geometry of the reaction centre, the orientation of molecular fragments and the geometry of hydrogen bonds were described and analyzed. It was found that the cell volume increased until 56% product content and decreased thereafter. The distance between the directly reacting C atoms was constant, ,,3.0,Å, until ,,75% reaction progress. Analysis of the distance between atoms that would participate in the formation of the second (unobserved) enantiomorph excluded the formation of such an isomer. Molecular fragments varied their orientation during the photoreaction, and the largest change was observed for the carboxylate group despite its participation in strong hydrogen bonds. The geometry of the hydrogen bonds changed during the photoreaction. The largest change was 0.17,Å for the D...A distance and 13° for the D,H...A angle. A comparison of the intra- and intermolecular parameters for the studied salt with data for other compounds undergoing the Yang photocyclization in crystals revealed a diversity of structural changes brought about by this type of photochemical reaction. [source] Monitoring structural transformations in crystals.ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2010The geometrical parameters governing the potential for the photocyclization reaction occurring in crystals of 2,3,4,5,6-pentamethylbenzophenone, C18H20O, (I), 1,3-diphenylbutan-1-one, C16H16O, (II), and 2,4,6-triisopropyl-4,-methoxybenzophenone, C23H30O2, (IV), have been evaluated. Compound (IV) undergoes photocyclization but (I) and (II) do not, despite the fact that their geometrical parameters appear equally favourable for reaction. The structure of the partially reacted crystal of the photoactive compound, i.e. 2,4,6-triisopropyl-4,-methoxybenzophenone,3,5-diisopropyl-7-(4-methoxyphenyl)-8,8-dimethylbicyclo[4.2.0]octa-1,3,5-trien-7-ol (9/1), 0.90C23H30O2·0.10C23H30O2, (III), was also determined, providing structural evidence for the reactivity of the compound. It has been found that the carbonyl group of the photoactive compound reacts with one of the two o -isopropyl groups. The study has shown that the intramolecular geometrical parameters are not the only factors influencing the reactivity of compounds in crystals. [source] | ||||||||||||||||||||||||||||||||||||||||