Home About us Contact
|
Home About us Contact | ||
|
|
||
Geometric Parameters (geometric + parameter)
Selected AbstractsA Combined Gas-Phase Electron Diffraction/Mass Spectrometric Study of the Sublimation Processes of TeBr4 and TeI4: The Molecular Structure of Tellurium Dibromide and Tellurium DiiodideEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 33 2008Sergey A. Shlykov Abstract The sublimation processes of TeBr4 at 471(5) K and TeI4 at 373(5) K were studied with a combined gas-phase electron diffraction and mass spectrometric technique (GED/MS). The mass spectra and the analysis of the GED intensities showed that a contribution of 40(3) mol-% TeBr2, 59(3) mol-% Br2, and 1 mol-% TeBr4 was formed in the vapor over TeBr4(s). Solid tellurium tetraiodide decomposes to form I2(g) and Te(s). A very small contribution of 3.3,±,2.1 mol-% of gaseous TeI2 was also determined by both GED and MS. The "metallic" Te accumulated in the solid phase vaporizes at above ca. 670 K as the predominately Te2 molcular species. Refinement of the GED intensities resulted in rg(Te,Br) = 2.480(5) Å and ,gBr,Te,Br = 99.0(6)° for TeBr2 and rg(Te,I) = 2.693(9) Å and ,g(I,Te,I) = 103.1(22)° for TeI2. The small contribution of TeBr4 observed in the mass spectra of the vapor over TeBr4 could not be observed in the GED data. Geometric parameters and vibrational frequencies for the tellurium dihalides TeX2 with X = F, Cl, Br, and I were calculated with B3LYP, MP2, CCSD, and CCSD(T) methods by using aug-cc-pVTZ basis sets and various core potentials for the tellurium atom. Bonding properties in tellurium dihalides are discussed on the basis of natural bond orbital analyses. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008) [source] Theoretical study of the interaction between a high-valent manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNAJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 7 2003Philippe Arnaud Abstract Cationic porphyrin derivatives such as meso-tetrakis(4- N -methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The manganese derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO5 system was due to an oxidative attack, within the minor groove of B-DNA, at the C5, or C1, carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5,-TCGTCAAACCGC)-d(5,-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5,. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 797,805, 2003 [source] Geometric parameters of isotropic ensembles of right cylinders from the small-angle-scattering correlation functionACTA CRYSTALLOGRAPHICA SECTION A, Issue 5 2010Wilfried Gille The scattered intensity of ensembles of right homogeneous quasi-diluted cylinders with constant oval right section (RS) and volume fraction , are analyzed using the small-angle-scattering (SAS) correlation function (CF) ,(r) = ,(r, ,) in the isotropic two-phase approximation. A relation between the CF of the cylinder RS, ,0(r), and the CF of the single cylinder of height H, ,0(r, H), allows the calculation of the explicit cylinder parameters of height, surface area, RS surface area, RS perimeter and volume. This is accomplished by evaluating the first two derivatives of ,0(r) at r = 0. Without the assumption of an oval RS, neither H nor the RS surface area can be uniquely determined. [source] Anisotropic contraction in forisomes: Simple models won't fitCYTOSKELETON, Issue 5 2008Winfried S. Peters Abstract Forisomes are ATP-independent, Ca2+ -driven contractile protein bodies acting as reversible valves in the phloem of plants of the legume family. Forisome contraction is anisotropic, as shrinkage in length is associated with radial expansion and vice versa. To test the hypothesis that changes in length and width are causally related, we monitored Ca2+ - and pH-dependent deformations in the exceptionally large forisomes of Canavalia gladiata by high-speed photography, and computed time-courses of derived geometric parameters (including volume and surface area). Soybean forisomes, which in the resting state resemble those of Canavalia geometrically but have less than 2% of the volume, were also studied to identify size effects. Calcium induced sixfold volume increases in forisomes of both species; in soybean, responses were completed in 0.15 s, compared to about 0.5 s required for a rapid response in Canavalia followed by slow swelling for several minutes. This size-dependent behavior supports the idea that forisome contractility might rest on similar mechanisms as those of polyelectrolyte gels, a class of artificial "smart" materials. In both species, time-courses of forisome length and diameter were variable and lacked correlation, arguing against a simple causal relationship between changes in length and width. Moreover, changes in the geometry of soybean forisomes differed qualitatively between Ca2+ - and pH-responses, suggesting that divalent cations and protons target different sites on the forisome proteins. Cell Motil. Cytoskeleton 2008. © 2008 Wiley-Liss, Inc. [source] Validation of Marker Material Flow in 4mm Thick Friction Stir Welded Al 2024-T351 through Computer Microtomography and dedicated Metallographic TechniquesADVANCED ENGINEERING MATERIALS, Issue 6 2006R. Zettler This study forms part of a joint three year project between the GKSS-Forschungszentrum and Airbus Deutschland titled "Effect of material flow patterns on the properties of friction stir welds in aluminium alloys for aircraft structures" -EMFASIS. The global aim of our research project is to identify how process and geometric parameters such as weld tool geometry influence the weld energy and subsequent joint properties of four friction stir welded aerospace grade aluminium alloys. The current study reports on the visualisation and displacement of a Ti powder marker material dispersed within the weld zone and investigated with the aid of X-ray computer microtomography (,CT) and dedicated metallographic techniques. [source] Mathematical Modelling and Simulation of Polymer Electrolyte Membrane Fuel Cells.FUEL CELLS, Issue 2 2002Part I: Model Structures, Solving an Isothermal One-Cell Model Abstract Amongst the various types of fuel cells, the polymer electrolyte membrane fuel cell (PEM-FC) can be used favourably in vehicles and for in house energy supply. The focus of the development of these cells is not only to provide cost-effective membranes and electrodes, but also to optimise the process engineering for single cells and to design multi-cell systems (cell stacks). This is a field in which we have successfully applied the methods of mathematical modelling and simulation. Initially, in this work, a partial model of a single membrane-electrode unit was developed in which the normal reaction technology fields (concentration, temperature, and flow-speed distributions) were calculated, but also the electrical potential and current density distribution in order to develop model structures for technically interesting PEM-FC. This allows the simulation of the effects that the geometric parameters (electrode and membrane data and the dimensions of the material feed and outlet channels) and the educt and coolant intake data have on the electrical and thermal output data of the cell. When complete, cell stacks consisting of a number of single cells, most of which have bipolar switching, are modelled the distribution of the gas flows over the single cells and the specific conditions of heat dissipation must also be taken into consideration. In addition to the distributions mentioned above, this simulation also produces characteristic current-voltage and power-voltage curves for each application that can be compared with the individual process variations and cell types, thus making it possible to evaluate them both technically and economically. The results of the simulation of characteristic process conditions of a PEM-FC operated on a semi-technical scale are presented, which have been determined by means of a three-dimensional model. The distributions of the electrical current density and all component voltage drops that are important for optimising the conditions of the process are determined and also the water concentration in the membrane as an important factor that influences the cell's momentary output and the PEM-FC's long-term stability. [source] Application of two-state M -integral for analysis of adhesive lap jointsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 9 2001Yongwoo Lee Abstract With the aid of the two-state M -integral and finite element analysis, the asymptotic solution in terms of the complete eigenfunction expansion is obtained for adhesive lap joints. The notch stress intensity is introduced to characterize the singular stress field near the notch vertex of adhesive lap joints. The proposed scheme enables us to extract the intensity of each eigenfunction term from the far field data without resort to special singular elements at the vertex. It turns out that a weak stress singularity is not negligible around the vertex when it exists in addition to the major singularity. For a thin adhesive layer, there exist two asymptotic solutions: one is the inner solution approaching the eigenfunction solution for the vertex at which the adherend meets with the adhesive and the other is intermediate solution represented by the eigenfunction series that would be obtained in the absence of the adhesive layer. An appropriate guideline for choosing the geometric parameters in designing the adhesive lap joints, particularly the overlap length or the size of the adhesive zone, is suggested from the viewpoint of minimizing the notch stress intensity. Copyright © 2001 John Wiley & Sons, Ltd. [source] Reaction of H + ketene to formyl methyl and acetyl radicals and reverse dissociationsINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 1 2003Jongwoo Lee Thermochemical properties for reactants, intermediates, products, and transition states important in the ketene (CH2CO) + H reaction system and unimolecular reactions of the stabilized formyl methyl (C·H2CHO) and the acetyl radicals (CH3C·O) were analyzed with density functional and ab initio calculations. Enthalpies of formation (,Hf°298) were determined using isodesmic reaction analysis at the CBS-QCI/APNO and the CBSQ levels. Entropies (S°298) and heat capacities (Cp°(T)) were determined using geometric parameters and vibrational frequencies obtained at the HF/6-311G(d,p) level of theory. Internal rotor contributions were included in the S and Cp(T) values. A hydrogen atom can add to the CH2 -group of the ketene to form the acetyl radical, CH3C·O (Ea = 2.49 in CBS-QCI/APNO, units: kcal/mol). The acetyl radical can undergo ,-scission back to reactants, CH2CO + H (Ea = 45.97), isomerize via hydrogen shift (Ea = 46.35) to form the slight higher energy, formyl methyl radical, C·H2CHO, or decompose to CH3 + CO (Ea = 17.33). The hydrogen atom also can add to the carbonyl group to form C·H2CHO (Ea = 6.72). This formyl methyl radical can undergo , scission back to reactants, CH2CO + H (Ea = 43.85), or isomerize via hydrogen shift (Ea = 40.00) to form the acetyl radical isomer, CH3C·O, which can decompose to CH3 + CO. Rate constants are estimated as function of pressure and temperature, using quantum Rice,Ramsperger,Kassel analysis for k(E) and the master equation for falloff. Important reaction products are CH3 + CO via decomposition at both high and low temperatures. A transition state for direct abstraction of hydrogen atom on CH2CO by H to form, ketenyl radical plus H2 is identified with a barrier of 12.27, at the CBS-QCI/APNO level. ,Hf°298 values are estimated for the following compounds at the CBS-QCI/APNO level: CH3C·O (,3.27), C·H2CHO (3.08), CH2CO (,11.89), HC·CO (41.98) (kcal/mol). © 2002 Wiley Periodicals, Inc. Int J Chem Kinet 35: 20,44, 2003 [source] Transport mechanisms and performance simulation of a PEM fuel cellINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 6 2008Geng-Po Ren Abstract A three-dimensional, gas,liquid two-phase flow and transport model has been developed and utilized to simulate the multi-dimensional, multi-phase flow and transport phenomena in both the anode and cathode sides in a proton exchange membrane (PEM) fuel cell and the cell performance with different influencing operational and geometric parameters. The simulations are presented with an emphasis on the physical insight and fundamental understanding afforded by the detailed distributions of velocity vector, oxygen concentration, water vapor concentration, liquid water concentration, water content in the PEM, net water flux per proton flux, local current density, and overpotential. Cell performances with different influencing factors are also presented and discussed. The comparison of the model prediction and experimental data shows a good agreement. Copyright © 2007 John Wiley & Sons, Ltd. [source] Performance analysis of the vapour compression cycle using ejector as an expanderINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 4 2007E. Nehdi Abstract The purpose of incorporating an ejector into vapour compression cycle is to improve the COP by reducing the throttling loss associated with the expansion device. A computer simulation of the improved cycle is carried out using a one-dimensional model based on mass, momentum and energy balances. Refrigerant characteristics were evaluated using NIST subroutines for equations of state solutions. According to the results of simulation of the improved cycle, it has been shown that the geometric parameters of the ejector design have considerable effects on the system's performance. The maximum COP is obtained for ,opt whose value is around 10. Several refrigerants are considered; it has been observed, at ,opt and for given operating conditions, that the best performances are obtained with R141b. Compared with the standard cycle the COP of the improved cycle shows an increase of about 22%. Copyright © 2006 John Wiley & Sons, Ltd. [source] Theoretical studies on transimination of vitamin B6 analogsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 1 2002Antoni Salvà Abstract The transimination reaction of vitamin B6 analogs has been studied by semiempirical quantum mechanics calculations (PM3 Hamiltonian) on a model reactive system consisting of the Schiff base made from a pyridoxal-5'-phosphate (PLP) model compound, methylamine and two auxiliary water molecules. The mechanism of this reaction has been theoretically established through the description of the energy and the geometric parameters of the intermediates and transition-state structures in the gas phase and in water solution by means of the use of two different solvation models. The description of the reaction pathway for transimination through the structures that have resulted from the calculations supports the existence of a geminal diamine as the main intermediate. The reaction also involves the occurrence of internal hydrogen transfers and water-mediated hydrogen transfers as rate-limiting steps. This study highlights the key role of water molecules not only in the formation of selected hydrogen bonds but also as true reactives. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 [source] Modeling and optimization of cylindrical antennas using the mode-expansion method and genetic algorithmsINTERNATIONAL JOURNAL OF RF AND MICROWAVE COMPUTER-AIDED ENGINEERING, Issue 6 2005Dawei Shen Abstract For monopole antennas with cylindrically symmetric structures, a mode-expansion method is highly time efficient, which is a realistic approach for integrating function-optimization tools, such as genetic algorithms (GAs), in order to extract the best bandwidth property. In this article, a mode-expansion method is used to simulate the impedance characteristics of the cylindrical antennas. As examples, two new types of monopole antennas are presented, one of which possesses a two-step top-hat structure while the other has an annulus around the stem. After the modeling scheme is examined for convergence and data validity, the associated optimization problem, with dimensions as decision variables, structural limitations as linear constraints, and desired bandwidth performance as an objective function, is solved using GAs. The effects of the geometric parameters on the impedance characteristics are investigated in order to demonstrate the optimality of the calculated solutions. Two optimized practical antennas are designed based on our numerical studies. One has a broad bandwidth of 3 GHz while the other shows a dual-band property, which can satisfy the bandwidth requirements for both Bluetooth (2.45-GHz band) and WLAN (5-GHz band) systems. © 2005 Wiley Periodicals, Inc. Int J RF and Microwave CAE, 2005. [source] Reliability of capacitive RF MEMS switches at high and low temperaturesINTERNATIONAL JOURNAL OF RF AND MICROWAVE COMPUTER-AIDED ENGINEERING, Issue 4 2004Yong Zhu Abstract Some applications of RF MEMS switches, such as aircraft condition monitoring and distributed satellite communication, present a unique challenge for device design and reliability. This article examines these switches when operational temperatures in the range ,60°C to 100°C are envisioned. The basic operation of a capacitive MEMS switch is described and two tools for examining device reliability, modeling, and on-chip experimentation, are discussed in the case of capacitive MEMS switches. 1D, 2D, and 3D models are presented with emphasis on 3D coupled-field finite-element analysis, including temperature effects. Results and findings from the 3D simulations are reported. In particular, the advantages of employing corrugated membranes in the design of RF MEMS switches are assessed. Their performance in terms of reliability as a function of temperature is quantified. The effects of corrugation on the geometric parameters are discussed in the context of device-design optimization. In order to assess reliability experimentally, the M-test and the membrane deflection experiment (MDE) are reviewed due to their on-chip characteristic and simplicity. Ways in which these experimental/computational methodologies can be combined for identifying material properties and device performance is also highlighted. © 2004 Wiley Periodicals, Inc. Int J RF and Microwave CAE 14: 317,328, 2004. [source] Adaptive/robust time-varying stabilization of second-order non-holonomic chained form with input uncertaintiesINTERNATIONAL JOURNAL OF ROBUST AND NONLINEAR CONTROL, Issue 15 2002B. L. Ma Abstract Adaptive and robust time-varying control schemes are constructed to stabilize second-order non-holonomic chained form in the presence of input uncertainties. The proposed control schemes guarantee that all the state variables converge to zero asymptotically in spite of input uncertainties, and are applied to the stabilization of a planar rigid body driven by active force and torque with unknown inertia and geometric parameters. The basic idea of the proposed stabilization schemes is to first convert the non-holonomic system into a linear time-varying form by time-varying co-ordinate transformation, and then design control laws to stabilize the converted linear time-varying system. Copyright © 2002 John Wiley & Sons, Ltd. [source] Deconvolution of instrumental aberrations for synchrotron powder X-ray diffractometryJOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 2 2003T. Ida A method to remove the effects of instrumental aberrations from the whole powder diffraction pattern measured with a high-resolution synchrotron powder diffractometer is presented. Two types of asymmetry in the peak profiles caused by (i) the axial-divergence aberration of the diffractometer (diffractometer aberration) and (ii) the aberration of the monochromator and focusing optics on the beamline (beamline aberration) are both taken into account. The method is based on the whole-pattern deconvolution by Fourier technique combined with the abscissa-scale transformation appropriate for each instrumental aberration. The experimental powder diffraction data of LaB6 (NIST SRM660) measured on beamline BL-4B2 at the Photon Factory in Tsukuba have been analysed by the method. The formula of the scale transformation for the diffractometer aberration has a priori been derived from the instrumental function with geometric parameters of the optics. The strongly deformed experimental peak profiles at low diffraction angles have been transformed to sharp peak profiles with less asymmetry by the deconvolution of the diffractometer aberration. The peak profiles obtained by the deconvolution of the diffractometer aberration were modelled by an asymmetric model profile function synthesized by the convolution of the extended pseudo-Voigt function and an asymmetric component function with an empirical asymmetry parameter, which were linearly dependent on the diffraction angle. Fairly symmetric peak profiles have been obtained by further deconvolution of the empirically determined asymmetric component of the beamline aberration. [source] Risk Factors for Severity and Type of the Hip Fracture,JOURNAL OF BONE AND MINERAL RESEARCH, Issue 5 2009Jane A Cauley Abstract More severe hip fractures such as displaced femoral neck (FN) fractures and unstable intertrochanteric (IT) fractures lead to poorer outcomes, but risk factors for severe fractures have not been studied. To identify risk factors for severe types of hip fracture, we performed a prospective cohort study and obtained preoperative hip radiographs from women who sustained an incident hip fracture (excluding traumatic fractures). A single radiologist scored the severity of FN fractures by the Garden System: grades I and II, undisplaced; grades III and IV, displaced. The severity of IT hip fractures was rated by the Kyle System: grades I and II, stable; grades III and IV, unstable. A total of 249 women had FN fractures: 75 (30%) were undisplaced. A total of 213 women had IT fractures: 59 (28%) were stable. Both types of hip fracture increased with age, but older age was even more strongly associated with more severe hip fractures. Low BMD was more strongly related to undisplaced FN fractures (p interaction BMD × FN type, p = 0.0008) and stable IT fractures (p interaction BMD × IT type, p = 0.04). Similar findings were observed for estimated volumetric BMD and hip geometric parameters. Corticosteroid use was only associated with displaced FN fractures, and Parkinson's disease was only associated with stable IT fractures. Little difference was reported in the self-reported circumstances surrounding each type of fracture. In conclusion, the lower the BMD, the greater the likelihood of experiencing a hip fracture that is less displaced and more stable. [source] Measurement of Midfemoral Shaft Geometry: Repeatability and Accuracy Using Magnetic Resonance Imaging and Dual-Energy X-ray AbsorptiometryJOURNAL OF BONE AND MINERAL RESEARCH, Issue 12 2001Helen J. Woodhead Abstract Although macroscopic geometric architecture is an important determinant of bone strength, there is limited published information relating to the validation of the techniques used in its measurement. This study describes new techniques for assessing geometry at the midfemur using magnetic resonance imaging (MRI) and dual-energy X-ray absorptiometry (DXA) and examines both the repeatability and the accuracy of these and previously described DXA methods. Contiguous transverse MRI (Philips 1.5T) scans of the middle one-third femur were made in 13 subjects, 3 subjects with osteoporosis. Midpoint values for total width (TW), cortical width (CW), total cross-sectional area (TCSA), cortical cross-sectional area (CCSA), and volumes from reconstructed three-dimensional (3D) images (total volume [TV] and cortical volume [CVol]) were derived. Midpoint TW and CW also were determined using DXA (Lunar V3.6, lumbar software) by visual and automated edge detection analysis. Repeatability was assessed on scans made on two occasions and then analyzed twice by two independent observers (blinded), with intra- and interobserver repeatability expressed as the CV (CV ± SD). Accuracy was examined by comparing MRI and DXA measurements of venison bone (and Perspex phantom for MRI), against "gold standard" measures made by vernier caliper (width), photographic image digitization (area) and water displacement (volume). Agreement between methods was analyzed using mean differences (MD ± SD%). MRI CVs ranged from 0.5 ± 0.5% (TV) to 3.1 ± 3.1% (CW) for intraobserver and 0.55 ± 0.5% (TV) to 3.6 ± 3.6% (CW) for interobserver repeatability. DXA results ranged from 1.6 ± 1.5% (TW) to 4.4 ± 4.5% (CW) for intraobserver and 3.8 ± 3.8% (TW) to 8.3 ± 8.1% (CW) for interobserver variation. MRI accuracy was excellent for TV (3.3 ± 6.4%), CVol (3.5 ± 4.0%), TCSA (1.8 ± 2.6%), and CCSA (1.6 ± 4.2%) but not TW (4.1 ± 1.4%) or CW (16.4 ± 14.9%). DXA results were TW (6.8 ± 2.7%) and CW (16.4 ± 17.0%). MRI measures of geometric parameters of the midfemur are highly accurate and repeatable, even in osteoporosis. Both MRI and DXA techniques have limited value in determining cortical width. MRI may prove valuable in the assessment of surface-specific bone accrual and resorption responses to disease, therapy, and variations in mechanical loading. [source] Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL systemJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 14 2010Oscar Bertran Abstract The PUPIL system is a combination of software and protocols for the systematic linkage and interoperation of molecular dynamics and quantum mechanics codes to perform QM/MD (sometimes called QM/MM) calculations. The Gaussian03 and Amber packages were added to the PUPIL suite recently. However, efficient parallel QM codes are critical because calculation of the QM forces is the overwhelming majority of the computational load. Here we report details of incorporation of the deMon2k density functional suite as a new parallel QM code. An additional motivation is to add a highly optimized, purely DFT code. We illustrate with a demonstration study of the influence of perchlorate as a dopant ion of the poly(3,4-ethylenedioxythiophene) conducting polymer in explicit acetonitrile solvent using Amber and deMon2k. We discuss unanticipated requirements for use of a scheme for semi-empirical correction of Kohn-Sham eigenvalues to give physically meaningful one-electron gap energies. We provide comparison of both geometric parameters and electronic properties for nondoped and doped systems. We also present results comparing deMon2k and Gaussian03 calculation of forces for a short sequence of steps. We discuss briefly some difficult problems of quantum zone SCF convergence for the anionically doped system. The difficulties seem to be caused by well-know deficiencies in simple approximate exchange-correlation functionals. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 [source] Analytic determination of workspace and singularities in a parallel pointing systemJOURNAL OF FIELD ROBOTICS (FORMERLY JOURNAL OF ROBOTIC SYSTEMS), Issue 1 2002Raffaele Di Gregorio This paper studies a parallel pointing system, named U-2PUS, used in biomechanic and aerospace applications. In the literature, U-2PUS position analysis has already been solved in closed form, whereas simple and efficient tools to address workspace determination and singularity locations are still lacking. In this paper, the analytic expression of the U-2PUS workspace is derived, and a bidimensional representation of the workspace is proposed. The U-2PUS mobility analysis is addressed, and a singularity locus analytic expression, explicitly containing the manipulator geometric parameters and the end-effector orientation parameters, is derived. Moreover, it is shown that the U-2PUS singularity locus can be represented by curves (singularity curves) on a Cartesian plane having the U-2PUS generalized coordinates on the coordinate axes. Finally, the presented singularity conditions are geometrically interpreted. © 2002 John Wiley & Sons, Inc. [source] A ceramic microfiltration tube membrane dispersion extractorAICHE JOURNAL, Issue 2 2004G. G. Chen Abstract Although the phase-free membrane extraction process has shown many advantages over the traditional extraction, the process is still at the experimental stage. On the other hand, in a new extractor a microfiltration membrane is used as a dispersion medium. The mass-transfer performance of the new extractor was tested with 30% TBP (in kerosene),nitric acid,H2O as an experimental system. The overall mass-transfer coefficient and the equipment efficiency were calculated with the concentrations of the inlet and outlet. The extractor was designed and constructed with two special inner elements for improving the performance further. The effects of the transmembrane pressure, the continuous-phase flow rate, and the geometric parameters of the inner elements on the mass-transfer performance, as well as on the flux of the dispersion phase, are discussed. The experimental results showed that very higher efficiency was reached. The inner elements could improve the mass-transfer performance greatly by changing the two-phase contact status. The results suggested that the mass-transfer process could be completed quickly while the drop size was in the range of micrometers. In addition, the flux of the dispersed phase was mainly influenced by the transmembrane pressure, not by the equipment structures, inner elements, and the continuous-phase flow rate. The new extractor can be operated with very higher efficiency and higher flux, and the efficiency can be predicted with a cubic polynomial. © 2004 American Institute of Chemical Engineers AIChE J, 50: 382,387, 2004 [source] FT-Raman, FT-IR spectral and DFT studies on 6, 8-dichloroflavone and 6, 8-dibromoflavoneJOURNAL OF RAMAN SPECTROSCOPY, Issue 7 2010Yusuf Erdogdu Abstract In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8-dichloroflavone (6,8-dcf) and 6,8-dibromoflavone (6,8-dbf) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded together between 4000 and 400 cm,1 and 3500,5 cm,1 regions, respectively. The molecular geometry and vibrational wavenumbers of 6,8-dcf and 6,8-dbf in their ground state have been calculated by using DFT/B3LYP functional, with 6-31 + + G(d,p) basis set used in calculations. All calculations were performed with Gaussian03 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities are also reported. Copyright © 2009 John Wiley & Sons, Ltd. [source] Isoquinoline alkaloids: a 15N NMR and x-ray study.MAGNETIC RESONANCE IN CHEMISTRY, Issue 11 2002Part Abstract Continuing our systematic 15N NMR study of isoquinoline alkaloids, we report a contribution extending our previous paper. The 15N NMR chemical shifts and 15N,1H long-range coupling pathways of tertiary and quaternary isoquinoline alkaloids of several constitutional types are presented. The selected compounds belong to the protoberberine, proaporphine, pavinane, rhoeadine and phtalideisoquinoline classes of alkaloids and were investigated by gradient-selected inverse-detected multiple bond correlation experiments (GHMBC and GSQMBC). In addition, x-ray data and the principal geometric parameters of stylopine, mecambridine, norchelerythrine, isothebaine and mecambrine are reported and discussed. Copyright © 2002 John Wiley & Sons, Ltd. [source] L-strip proximity fed shorted rectangular microstrip antenna for mobile communicationMICROWAVE AND OPTICAL TECHNOLOGY LETTERS, Issue 7 2010Amit Kumar Singh Abstract A dual-band L-strip proximity fed shorted rectangular microstrip antenna is proposed and investigated theoretically simulated by HFSS and experimentally. Proposed radiating patch is located about (17.5 mm) above the ground plane. Return Loss and co- and cross polar radiation pattern are presented. Computed and measured results of return loss are in good agreement. The effect of the geometric parameters of the proposed antenna, such as length of the vertical and horizontal portion of the L-strip is also investigated. The impedance bandwidth (,10 dB return loss) 32.5% (calculated) and 33.00% (measured) for the proposed antenna are achieved for optimized antenna design. Significant size reduction (i.e., ,85%) is obtained as compared with conventional rectangular patch of same resonant frequency. © 2010 Wiley Periodicals, Inc. Microwave Opt Technol Lett 52: 1567,1571, 2010; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.25235 [source] Closed form solution of resin flow from multiple line gates in liquid composite moldingPOLYMER COMPOSITES, Issue 8 2010B. Markicevic The resin flow from multiple line injection into a fibrous porous medium is investigated analytically and experimentally. The flow in a rectangular porous medium is created by placing two inlets: a channel along one of the domain edges, and a manifold placed in the center of the domain perpendicular to the first inlet on the top surface of the porous medium. It is demonstrated that two distinct sub-regions of the porous medium exist: inner sub-region which is filled by the liquid from the manifold, and outer sub-region that is filled by fluid from the channel. In the experiments, the following geometric parameters are varied: channel cross-sectional area, mold width, and thickness to investigate how the processing parameters influence which part of the overall domain is filled by fluid from a specific inlet. Neither fluid nor porous medium are varied throughout the study. For nonconstrained flow, an analytical model is formulated to predict the interface between the two sub-regions which is called the inner sub-region thickness. Both, implicit and explicit solutions are found, where the explicit solution is represented as inverse Lambert function. The solution relies on one physical constant which is a function of the pressure gradients and the directional permeabilities of the fibrous preform. Comparisons between experimental and analytical results reveal an excellent agreement for various sets of geometric parameters. This research should prove useful in understanding the flow in composites manufacturing when resin is injected simultaneously from multiple gates and channels. POLYM. COMPOS., 31:1434,1441, 2010. © 2009 Society of Plastics Engineers [source] Power draw of a high-Shear homogenizerTHE CANADIAN JOURNAL OF CHEMICAL ENGINEERING, Issue 1 2001Kevin J. Myers Abstract The power draw of a high-shear rotor-stator homogenizer has been characterized in laminar, transitional, and turbulent operation. The power draw is comprised of two components , that associated with mixing and that associated with a bushing and bearings in the device. In turbulent operation, the mixing power draw is influenced primarily by pumping mode (up- or down-pumping), and to a lesser extent, by vessel baffling and other geometric parameters. Mixing power draw can be characterized in terms of power number across the Reynolds number spectrum if an empirical Froude number correction is applied. La consommation de puissance d'un homogénéiseur à rotor-stator à fort cisaillement a été caractérisée pour un fonctionnement laminaire, de transition et turbulent. La consommation de puissance comporte deux composantes: celle associée au mélange et celle associée aux garnitures dans l'appareil. En mode turbulent, la puissance de mélange est principalement influencée par le mode de pompage (pompage vers le haut ou vers le bas), et dans une moindre mesure, par le système de chicanes du réservoir et autres paramètres géométriques. La puissance peut ,tre caractérisée en termes de nombre de puissance dans la gamme de nombres de Reynolds considérée si on utilise une correction du nombre de Froude empirique. [source] A monomeric gold(I) carbanion complex with an uncoordinated thioether: [2-(methylsulfanyl)phenyl](triphenylphosphine)gold(I)ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009Doris Y. Melgarejo The title compound, [Au(C7H7S)(C18H15P)], is conformationally chiral and crystallizes from benzene,hexane as individually enantiopure crystals. This mononuclear compound has the AuI atom linearly bound to a triphenylphosphine P atom and to a phenyl C atom of a 2-(methylsulfanyl)phenyl group. The angle at the AuI atom is 175.9,(2)°. The linear ligand coordination about the AuI atom has geometric parameters inside the remarkably narrow range found for gold complexes bound by a phosphine ligand and by the ortho -C atom of a substituted phenyl group. This is the first example of gold(I) attached to a methylsulfanyl aromatic carbanion. [source] A new polymorph of triphenylmethylamine: the effect of hydrogen bondingACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009Victor N. Khrustalev Crystallization of the hexane reaction mixture after treatment of LiGe(OCH2CH2NMe2)3 with Ph3CN3 gives rise to a new triclinic (space group P) polymorph of triphenylmethylamine, C19H17N, (I), containing dimers formed by N,H...N hydrogen bonds, whereas the structure of the known orthorhombic (space group P212121) polymorph of this compound, (II), consists of isolated molecules. While the dimers in (I) lie across crystallographic inversion centres, the molecules are not truly related by them. The centrosymmetric structure is due to the statistical disordering of the amino H atoms participating in the N,H...N hydrogen-bonding interactions, and thus the inversion centre is superpositional. The conformations and geometric parameters of the molecules in (I) and (II) are very similar. It was found that the polarity of the solvent does not affect the capability of triphenylmethylamine to crystallize in the different polymorphic modifications. The orthorhombic polymorph, (II), is more thermodynamically stable under normal conditions than the triclinic polymorph, (I). The experimental data indicate the absence of a phase transition in the temperature interval 120,293,K. The densities of (I) (1.235,Mg,m,3) and (II) (1.231,Mg,m,3) at 120,K are practically equal. It would seem that either the kinetic factors or the effects of the other products of the reaction facilitating the hydrogen-bonded dimerization of triphenylmethylamine molecules are the determining factor for the isolation of the triclinic polymorph (I) of triphenylmethylamine. [source] {Bis(3,5-Di- tert -butyl-2-oxidobenzyl)[2-(N,N -dimethylamino)ethyl]amine-,4N,N,,O,O,}zinc(II) and {bis(3- tert -butyl-5-methyl-2-oxidobenzyl)[2-(N,N -dimethylamino)ethyl]amine-,4N,N,,O,O,}(tetrahdyrofuran)zinc(II)ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2006Ruth H. Howard The title zinc(II) complexes, [Zn(C34H54N2O2)], (II), and [Zn(C28H42N2O2)(C4H8O)], (III), were obtained as monomeric 1:1 complexes, in contrast with the calcium complexes supported by the same ligand class. Complex (II) crystallizes with two independent molecules in the asymmetric unit, which have similar geometric parameters. The donor atoms in (II) form a distorted trigonal,pyramidal arrangement around the zinc centre. Complex (III) contains a coordinated tetrahydrofuran molecule, resulting in a five-coordinate trigonal,bipyramidal arrangement around the Zn atom. The electron density provided by the coordination of this tetrahydrofuran molecule elongates the Zn,O and Zn,N bonds by approximately 0.07 and 0.10,Å, respectively, in comparison with (II). Neither (II) nor (III) is active as an ,-caprolactone polymerization catalyst. The data presented here demonstrate that Zn may bind both an ONNO ligand and an additional oxygen-based ligand. The lack of activity is thus not due to steric hinderance at the metal atom. [source] (5S)-3-Oxo-4-oxa- endo -tricyclo[5.2.1.02,6]dec-8-en-5-yl acetateACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2000Dianne D. Ellis The molecular structure of C11H12O4, based on a norbornene core, was established to confirm the configuration of an acetoxy side-chain group in addition to the formation of the endo product. The acetoxy side chain lies in an axial position relative to the five-membered fused ring. Bond distances and angles show no unusual features, with all geometric parameters lying within their expected ranges. The overall stereochemistry of the molecule was ascertained from the chiral furanone starting material. [source] Cluster analysis for phasing with molecular replacement: a feasibility studyACTA CRYSTALLOGRAPHICA SECTION D, Issue 7 2009Andreas Buehler Molecular replacement can fail to find a solution, namely a unique orientation and position of a search model, even when many search models are tested under various conditions. Simultaneous use of the results of these searches may help in the solution of such difficult structures. A closeness between the peaks of several calculated rotation functions may identify the model orientation. The largest and most compact cluster of such peaks usually corresponds to models which are oriented similarly to the molecule under study. A search for the optimal translation may be more problematic and both individual translation functions and straightforward cluster analysis in the space of geometric parameters such as rotation angles and translation vectors may give no result. An improvement may be obtained by performing cluster analysis of the peaks of several translation functions in phase-set space. In this case, the Fourier maps computed using the observed structure-factor magnitudes and the phases calculated from differently positioned models are compared. Again, as a rule, the largest and the most compact cluster corresponds to the correct solution. The result of the updated procedure is no longer a single search model but an averaged Fourier map. [source] | |||||||||||||||||||||||||||||||