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Strength Parameters (strength + parameter)
Selected AbstractsH-bond donor strength;JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 9 2009Abraham parameter; A quantum chemical model is introduced to predict the H-bond donor strength of monofunctional organic compounds from their ground-state electronic properties. The model covers OH, NH, and CH as H-bond donor sites and was calibrated with experimental values for the Abraham H-bond donor strength parameter A using the ab initio and density functional theory levels HF/6-31G** and B3LYP/6-31G**. Starting with the Morokuma analysis of hydrogen bonding, the electrostatic (ES), polarizability (PL), and charge transfer (CT) components were quantified employing local molecular parameters. With hydrogen net atomic charges calculated from both natural population analysis and the ES potential scheme, the ES term turned out to provide only marginal contributions to the Abraham parameter A, except for weak hydrogen bonds associated with acidic CH sites. Accordingly, A is governed by PL and CT contributions. The PL component was characterized through a new measure of the local molecular hardness at hydrogen, ,(H), which in turn was quantified through empirically defined site-specific effective donor and acceptor energies, EEocc and EEvac. The latter parameter was also used to address the CT contribution to A. With an initial training set of 77 compounds, HF/6-31G** yielded a squared correlation coefficient, r2, of 0.91. Essentially identical statistics were achieved for a separate test set of 429 compounds and for the recalibrated model when using all 506 compounds. B3LYP/6-31G** yielded slightly inferior statistics. The discussion includes subset statistics for compounds containing OH, NH, and active CH sites and a nonlinear model extension with slightly improved statistics (r2 = 0.92). © 2008 Wiley Periodicals, Inc. J Comput Chem 2009 [source] Chain stiffness of heteropolysaccharide from Aeromonas gum in dilute solution by dynamic light scatteringBIOPOLYMERS, Issue 6 2002Xiaojuan Xu Abstract Dynamic light scattering measurements have been made on 15 fractions of aeromonas (A) gum, an extracellular heteropolysaccharide produced by the strain Aeromonas nichidenii, with dimethylsulfoxide containing 0.2M lithium chloride as the solvent at 25°C. Data for the translational diffusion coefficient D covering a molecular weight range from 4.5 × 105 to 2.1 × 106 and ratios of the z -average radius of gyration ,s2,z1/2 to the hydrodynamic radius RH (calculated with previous ,s2,z data) suggest that the polymer behaves like a semiflexible chain in this solvent similar to the stiffness of cellulose derivatives. Thus the D data are analyzed on the basis of the Yamakawa,Fujii theory for the translational friction coefficient of a wormlike cylinder by coarse-graining the heteropolysaccharide molecule. Excluded-volume effects are taken into account in the quasi-two-parameter scheme, as was done previously for ,s2,z and [,] (the intrinsic viscosity) of A gum in the same solvent. The molecular weight dependence of RH is found to be explained by the perturbed wormlike chain with a persistence length of 10 nm, a linear mass density of 1350 nm,1, an excluded-volume strength parameter of 1.3 nm, and a chain diameter of 2.8 nm. These parameters are in substantial agreement with those estimated previously from ,s2,z and [,] data, demonstrating that the solution properties (D, ,s2,z, and [,]) of the heteropolysaccharide are almost quantitatively described by the current theories for wormlike chains in the molecular weight range studied. © 2002 Wiley Periodicals, Inc. Biopolymers 65: 387,394, 2002 [source] DEM analysis of bonded granular geomaterialsINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 17 2008S. Utili Abstract In this paper, the application of the distinct element method (DEM) to frictional cohesive (c, ,) geomaterials is described. A new contact bond model based on the Mohr,Coulomb failure criterion has been implemented in PFC2D. According to this model, the bond strength can be clearly divided into two distinct micromechanical contributions: an intergranular friction angle and a cohesive bond force. A parametric analysis, based on several biaxial tests, has been run to validate the proposed model and to calibrate the micromechanical parameters. Simple relationships between the macromechanical strength parameters (c, ,) and the corresponding micromechanical quantities have been obtained so that they can be used to model boundary value problems with the DEM without need of further calibration. As an example application, the evolution of natural cliffs subject to weathering has been studied. Different weathering scenarios have been considered for an initially vertical cliff. Firstly, the case of uniform weathering has been studied. Although unrealistic, this case has been considered in order to validate the DEM approach by comparison against analytical predictions available from limit analysis. Secondly, non-uniform weathering has been studied. The results obtained clearly show that with the DEM it is possible to realistically model boundary value problems of bonded geomaterials, which would be overwhelmingly difficult to do with other numerical techniques. Copyright © 2008 John Wiley & Sons, Ltd. [source] Strength of two structured soils in triaxial compressionINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 2 2001Ron C. K. Wong Abstract Oil sands are dense granular materials with interlocked structure and clay shales are heavily overconsolidated clays. They are classified as structured soil or weak rock, exhibiting high peak strength with severe softening and dilation, particularly at low confining stress. The triaxial compression test results indicate that both materials yield linear Mohr,Coulomb envelopes with an apparent cohesion for peak and residual strengths. However, the strength components mobilized from these two materials are very different. This paper investigates if these strength parameters are intrinsic properties or responses derived in triaxial compression conditions. Computer tomography scanning technique is used to aid in examining the micro-structural features of the sheared specimens such as shear banding pattern, shear band thickness, spatial porosity distributions inside and outside shear bands. These micro-structural features are used to explain the macro-deformation response observed in the triaxial compression tests. Mobilization of strength components derived from interlocked structure, cementation, dilation, rolling and critical state are analysed for pre-, post-peak softening and residual stages. It is found that the empirical correlation such as Mohr,Coulomb failure criterion based on triaxial compression test results does not necessarily reflect the intrinsic properties of the test materials. Testing conditions are embedded in the empirical correlation. Copyright © 2001 John Wiley & Sons, Ltd. [source] Long-Term Protective Effects of Zoledronic Acid on Cancellous and Cortical Bone in the Ovariectomized Rat,JOURNAL OF BONE AND MINERAL RESEARCH, Issue 4 2008Jürg A Gasser PhD Abstract Current bisphosphonate therapies effectively prevent bone loss in postmenopausal women. We studied the effect of a single intravenous dose of ZOL in ovariectomized rats. Protection from bone loss was dose dependent, lasting for up to 32 weeks, supporting the rationale for an annual intravenous dosing regimen of ZOL for treatment of postmenopausal osteoporosis. Introduction: Once-yearly dosing with zoledronic acid (ZOL) 5 mg can increase BMD and reduce fracture rate in postmenopausal women with low BMD. The primary objective of this study was to determine the duration of bone protective effects of a single dose of ZOL in ovariectomized rats, an animal model of postmenopausal osteopenia. Secondary objectives were to determine the effects on bone turnover and mechanical properties. Materials and Methods: Female Wistar rats (10 per group) received single intravenous doses of ZOL 0.8, 4, 20, 100, or 500 ,g/kg, alendronate 200 ,g/kg, or isotonic saline 4 days before bilateral ovariectomy. Sham-operated controls were pretreated with saline. Mass and density of cancellous and cortical bone (pQCT) were measured at 4-wk intervals for 32 wk. Bone architecture (,CT), bone formation dynamics (fluorochrome label-based histomorphometry), and biomechanical strength in compression testing were also assessed at 32 wk. Results: Ovariectomy-associated BMD loss was significantly attenuated for 32 wk by ZOL ,4 ,g/kg for total BMD, ZOL ,20 ,g/kg for cortical BMD, and ZOL ,4 ,g/kg for cancellous BMD (p < 0.01 versus ovariectomized controls). Alendronate 200 ,g/kg was of equivalent potency to ZOL 20 ,g/kg. Ovariectomy-associated decreases in trabecular architectural parameters were dose-dependently attenuated by ZOL. Alendronate 200 ,g/kg was equivalent to ZOL 20 ,g/kg. The bone resorption marker TRACP5b indicated transient suppression of elevated osteoclast activity by ZOL relative to OVX-rats even at the lowest dose of 0.8 ,g/kg, whereas at 100,500 ,g/kg, the effect was significant relative to the OVX control for the entire duration of the study of 32 wk. Bone formation parameters were not significantly affected by ZOL 20 ,g/kg but were significantly reduced by ZOL 100,500 ,g/kg. Alendronate 200 ,g/kg was equivalent to ZOL 100 ,g/kg. ZOL produced dose-related improvements in bone strength parameters after ovariectomy. Alendronate 200 ,g/kg was of similar potency to ZOL 20 ,g/kg. Conclusions: The duration and magnitude of the bone-protecting effect of a single intravenous dose of ZOL in ovariectomized rats is dose dependent and lasts for up to 32 wk. Compared with alendronate, ZOL shows 10-fold higher potency in preventing bone loss. These data support the use of an annual intravenous ZOL dosing regimen for the treatment of osteoporosis. [source] | ||||||||||