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1.
I. J. Lozada J. C. Osorio D. V. Griffiths M. Cerrolaza 《Numerical Methods for Partial Differential Equations》2006,22(2):296-316
The semi‐analytical integration of an 8‐node plane strain finite element stiffness matrix is presented in this work. The element is assumed to be super‐parametric, having straight sides. Before carrying out the integration, the integral expressions are classified into several groups, thus avoiding duplication of calculations. Symbolic manipulation and integration is used to obtain the basic formulae to evaluate the stiffness matrix. Then, the resulting expressions are postprocessed, optimized, and simplified in order to reduce the computation time. Maple symbolic‐manipulation software was used to generate the closed expressions and to develop the corresponding Fortran code. Comparisons between semi‐analytical integration and numerical integration were made. It was demonstrated that semi‐analytical integration required less CPU time than conventional numerical integration (using Gaussian‐Legendre quadrature) to obtain the stiffness matrix. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2006 相似文献
2.
David E. Griffiths 《应用有机金属化学》1994,8(2):149-161
Dibutyltin-3-hydroxyflavone, Bu2Sn(of), is a new fluorescence probe inhibitor of F1F0-ATPase and oxidative phosphorylation which inhibits by titration of an unidentified component of F0. Its site of action is closely related to that of the trialkyltins and of venturicidin. This F0 component is part of a pool of this component which is present in the heart mitochondrial inner membrane at levels of 5–7 nmol (mg protein)?1 [18 ± 3 Bu2Sn(of) sites per mol F1F0-ATPase]. However, ATPase activity in submitochondrial particles is near maximally inhibited by titration of approx. three Bu2Sn(of) sites per mol F1F0-ATPase. Over 60% (60–80%) of the Bu2Sn(of) interaction sites can be lost during the purification of F1F0-ATPase from submitochondrial particles. The number of Bu2Sn(of) interaction sites in various F1F0-ATPase preparations is variable. The high numbers of Bu2Sn(of) sites per mol F1F0-ATPase for heart mitochondria (18–21) and submitochondrial particles (15–19.5) decline in ATP synthase (11–15) to the low values obtained in Complex V (7–10.5) and the minimal values observed in highly purified F1F0?ATPase (3.5–5.6), thus indicating a variable dissociable component or cofactor of ATP synthase. The Bu2Sn(of) interaction site, a component of ATP synthase, is responsive to the redox status of the respiratory chain and the interaction with Bu2Sn(of) is with the reduced form of this component. Fluorescence titration studies show that this component is in redox equilibrium with the ubiquinone pool of the respiratory chain. It is proposed that this redox component serves as an inhibitor titratable cofactor pool which cycles through an F0 interaction site (or sites) via a system which serves as an energy-transfer link between the respiratory chain and ATP synthase. 相似文献
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A method for the analysis of neutral oxosteroids by electrospray mass spectrometry is described. The oxosteroids are converted into their oximes by treatment with hydroxyammonium chloride in aqueous methanol. Intense peaks corresponding to protonated oxime molecules are observed in nano-electrospray mass spectra. The detection limits for the oximes of progesterone, pregnenolone and dehydroepiandrosterone were 2.5, 5 and 25 pg/microL, respectively, approximately 20 times lower than for the underivatised steroids. The signal intensities were proportional to the concentration of the steroids in the range of 500 to 2.5 pg/microL. Fragmentation by collision-induced dissociation (CID) was studied using oximes of 28 model steroids carrying an oxo group at C-3, C-17 or C-20. Some of the steroid oximes were labelled with deuterium or (15)N. Fragment ions were observed which yielded useful structural information. Upon CID, protonated oximes of 3-oxo-Delta(4)-steroids produced abundant ions by cleavage through the B-ring and by loss of the side chain, while protonated oximes of saturated 3-oxosteroids did not give abundant ions by cleavage through the B-ring. Protonated oximes of 20-oxosteroids unsubstituted at C-21, C-17 or C-16 produced a characteristic ion at m/z 86 containing the side chain, C-16 and C-17. Protonated oximes of steroids containing only a 17-oxo group gave fewer ions of diagnostic value. Coupled with the selective isolation of steroid oximes from a biological matrix this method of derivatisation and CID may be used for the analysis of neutral oxosteroids in biological samples. 相似文献
5.
Griffiths WJ Alvelius G Liu S Sjövall J 《European journal of mass spectrometry (Chichester, England)》2004,10(1):63-88
Neutral oxosteroids have been derivatised with Girard T and P hydrazine reagents to give the corresponding Girard hydrazone quaternary ammonium salts. Both Girard T (GT) and Girard P (GP) hydrazones of oxosteroids give very intense [M](+) ion signals in electrospray (ES) mass spectra and fragment within the ES interface and collision cell to give characteristic fragment ions. GT and GP derivatives give informative high-energy collision-induced dissociation spectra, from which the structure of the precursor oxosteroid can be determined. Both charge-remote and charge-mediated mechanisms are responsible for the formation of the fragment ions at high collision-energy. 相似文献
6.
Nitric acid passivation, as part of the ASTM-F86 protocol for metal implant preparation, has been studied on titanium and Ti6Al4V surfaces by x-ray photoelectron spectroscopy (XPS) and nuclear reaction analysis (NRA). The surface types studied, (including thermal annealing at 1250C in vacuum, rough grinding at 600 grit, and polishing at 1m) show varying surface oxide properties and sensitivity to nitric acid treatment. Changes in surface oxide properties in terms of thickness and constituent metal content resulting from nitric acid treatment are related to metal ion dissolution behaviour in a simulated biological fluid. Ti6Al4V in general is most sensitive to treatment in nitric acid by exhibiting a decrease in surface oxide thickness, an increase in Al concentration within the oxide, and an increase in dissolution of constituent metals into serum containing culture medium. Combined XPS and NRA analysis show surface oxide thicknesses to be more variable and non-uniform than XPS analysis alone would suggest. 相似文献
7.
Raymond J. Abraham Lee Griffiths Philip Loftus 《Journal of computational chemistry》1982,3(3):407-416
Alternative methods of estimating atomic charges in haloalkanes are presented, derived from quantum mechanical and classical treatments. A scheme based on a breakdown of the transmission of charge by polar atoms into one-bond, two-bond, and three-bond additive contributions is given, in which the one-bond effect is proportional to the difference in the electronegativities of the bonded atoms, and the two- and three-bond effects functions of the atomic electronegativity and polarizability. Suitable developments of the basic scheme, including an iterative self-consistent process, give calculated dipole moments for a variety of haloalkanes in good agreement with the observed values. The atomic charges obtained by this scheme are compared with other estimates of these charges. They are similar to those derived from a simple LCAO –MO scheme but differ from those obtained by population analysis of more refined quantum mechanical calculations. 相似文献
8.
Useful procedures for preparing a novel tetraazacyclotetradecadiene and a pentaazacyclotetradecatriene are reported. J. Heterocyclic Chem., 14, 1097 (1977) 相似文献
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