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Model Surfaces (model + surface)
Selected AbstractsBridging the Gap between CO Adsorption Studies on Gold Model Surfaces and Supported Nanoparticles,ANGEWANDTE CHEMIE, Issue 11 2010Miguel López-Haro Theorie und Praxis in Einklang: Die volumetrische Adsorption von CO bei 308,K sowie Daten aus UHR-HAADF-STEM, HREM und computergestützten Modellierungen wurden verglichen. Experimentelle CO/Au-Verhältnisse bei Sättigungsbedeckung für zwei Goldträgerkatalysatoren stimmten gut mit den Vorhersagen eines Nanostrukturmodells überein, das eine CO-Adsorption an Goldpositionen mit Koordinationszahlen kleiner acht berücksichtigt. [source] Implications of ideas on super-hydrophobicity for water repellent soilHYDROLOGICAL PROCESSES, Issue 17 2007G. McHale Abstract Water repellence is an important factor in soil erosion due to its role in inhibiting the re-establishment of vegetation after fire and due to its enhancement of run-off. Water repellence is studied across a range of diverse disciplines, such as chemistry, materials, textiles and soil and reclamation science. In recent years many basic studies of water repellence of materials have focused on the role of the sub-mm surface topography of a material in modifying the intrinsic hydrophobicity imparted by the surface chemistry to create super-hydrophobicity. In this report, we first illustrate the types of hydrophobic effects created by a suitable coupling of small scale surface topography with surface chemistry using three materials: an etched metal, a foam and a micro-fabricated pillar structure. These experiments demonstrate the general applicability of the ideas and suggest that they could apply to a granular material such as, a fine sandy soil, particularly when the grains have become coated with a hydrophobic layer. This applicability is confirmed by contact angle measurements of droplets of water on hydrophobic sand. A theoretical model describing the application of these ideas in a loose-packed, but regular, array of uniform spherical grains is then presented and discussed. When the grains are in a dry state initially, the effect of the surface is to increase the apparent water repellence as observed through the contact angle. However, when the spaces between the grains are filled with water, the effect is to provide greater wetting. To qualitatively confirm the enhancement of contact angle caused by the granular structure, model surfaces using 600 and 250 µm hydrophobic glass beads were created. On these surfaces, the contact angle of droplets of water was increased from 108° to 126° and 140° , respectively. Copyright © 2007 John Wiley & Sons, Ltd. [source] Imposing Dirichlet boundary conditions in the extended finite element methodINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 12 2006Nicolas Moës Abstract This paper is devoted to the imposition of Dirichlet-type conditions within the extended finite element method (X-FEM). This method allows one to easily model surfaces of discontinuity or domain boundaries on a mesh not necessarily conforming to these surfaces. Imposing Neumann boundary conditions on boundaries running through the elements is straightforward and does preserve the optimal rate of convergence of the background mesh (observed numerically in earlier papers). On the contrary, much less work has been devoted to Dirichlet boundary conditions for the X-FEM (or the limiting case of stiff boundary conditions). In this paper, we introduce a strategy to impose Dirichlet boundary conditions while preserving the optimal rate of convergence. The key aspect is the construction of the correct Lagrange multiplier space on the boundary. As an application, we suggest to use this new approach to impose precisely zero pressure on the moving resin front in resin transfer moulding (RTM) process while avoiding remeshing. The case of inner conditions is also discussed as well as two important practical cases: material interfaces and phase-transformation front capturing. Copyright © 2006 John Wiley & Sons, Ltd. [source] Interaction of metamorphism, deformation and exhumation in large convergent orogensJOURNAL OF METAMORPHIC GEOLOGY, Issue 1 2002R. A. Jamieson Abstract Coupled thermal-mechanical models are used to investigate interactions between metamorphism, deformation and exhumation in large convergent orogens, and the implications of coupling and feedback between these processes for observed structural and metamorphic styles. The models involve subduction of suborogenic mantle lithosphere, large amounts of convergence (, 450 km) at 1 cm yr,1, and a slope-dependent erosion rate. The model crust is layered with respect to thermal and rheological properties , the upper crust (0,20 km) follows a wet quartzite flow law, with heat production of 2.0 ,W m,3, and the lower crust (20,35 km) follows a modified dry diabase flow law, with heat production of 0.75 ,W m,3. After 45 Myr, the model orogens develop crustal thicknesses of the order of 60 km, with lower crustal temperatures in excess of 700 °C. In some models, an additional increment of weakening is introduced so that the effective viscosity decreases to 1019 Pa.s at 700 °C in the upper crust and 900 °C in the lower crust. In these models, a narrow zone of outward channel flow develops at the base of the weak upper crustal layer where T,600 °C. The channel flow zone is characterised by a reversal in velocity direction on the pro-side of the system, and is driven by a depth-dependent pressure gradient that is facilitated by the development of a temperature-dependent low viscosity horizon in the mid-crust. Different exhumation styles produce contrasting effects on models with channel flow zones. Post-convergent crustal extension leads to thinning in the orogenic core and a corresponding zone of shortening and thrust-related exhumation on the flanks. Velocities in the pro-side channel flow zone are enhanced but the channel itself is not exhumed. In contrast, exhumation resulting from erosion that is focused on the pro-side flank of the plateau leads to ,ductile extrusion' of the channel flow zone. The exhumed channel displays apparent normal-sense offset at its upper boundary, reverse-sense offset at its lower boundary, and an ,inverted' metamorphic sequence across the zone. The different styles of exhumation produce contrasting peak grade profiles across the model surfaces. However, P,T,t paths in both cases are loops where Pmax precedes Tmax, typical of regional metamorphism; individual paths are not diagnostic of either the thickening or the exhumation mechanism. Possible natural examples of the channel flow zones produced in these models include the Main Central Thrust zone of the Himalayas and the Muskoka domain of the western Grenville orogen. [source] Knee kinematics in medial osteoarthritis during in vivo weight-bearing activitiesJOURNAL OF ORTHOPAEDIC RESEARCH, Issue 12 2009Satoshi Hamai Abstract Dynamic knee kinematics were analyzed for medial osteoarthritic (OA) knees in three activities, including two types of maximum knee flexion. Continuous x-ray images of kneeling, squatting, and stair climbing motions were taken using a large flat panel detector. CT-derived bone models were used for the model registration-based 3D kinematic measurements. Three-dimensional joint kinematics and contact locations were determined using two methods: bone-fixed coordinate systems and by interrogation of CT-based bone model surfaces. The femur exhibited gradual external rotation with knee flexion for kneeling and squatting activities, and gradual internal rotation with knee extension for stair climbing. From 100° to 120° flexion, contact locations showed a medial pivot pattern similar to normal knees. However, knees with medial OA displayed a femoral internal rotation bias and less posterior translation when compared with normal knees. A classic screw-home movement was not observed in OA knees near extension. Decreased variability with both activities and methods of calculation were demonstrated for all three activities. In conclusion, the weight-bearing kinematics of patients with medial OA differs from normal knees. Pathological changes of the articulating surfaces and the ligaments correspond to observed abnormalities in knee kinematics. © 2009 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 27:1555,1561, 2009 [source] Dynamic activity dependence of in vivo normal knee kinematicsJOURNAL OF ORTHOPAEDIC RESEARCH, Issue 4 2008Taka-aki Moro-oka Abstract Dynamic knee kinematics were analyzed for normal knees in three activities, including two different types of maximum knee flexion. Continuous X-ray images of kneel, squat, and stair climb motions were taken using a large flat panel detector. CT-derived bone models were used for model registration-based 3D kinematic measurement. Three-dimensional joint kinematics and contact locations were determined using three methods: bone-fixed coordinate systems, interrogation of CT-based bone model surfaces, and interrogation of MR-based articular cartilage model surfaces. The femur exhibited gradual external rotation throughout the flexion range. Tibiofemoral contact exhibited external rotation, with contact locations translating posterior while maintaining 15° to 20° external rotation from 20° to 80° of flexion. From 80° to maximum flexion, contact locations showed a medial pivot pattern. Kinematics based on bone-fixed coordinate systems differed from kinematics based on interrogation of CT and MR surfaces. Knee kinematics varied significantly by activity, especially in deep flexion. No posterior subluxation occurred for either femoral condyle in maximum knee flexion. Normal knees accommodate a range of motions during various activities while maintaining geometric joint congruency. © Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 26:428,434, 2008 [source] Surface Composition of Materials Used as Catalysts for Methanol Steam Reforming: A Theoretical Study,CHEMPHYSCHEM, Issue 8 2006Kok Hwa Lim Dr. Abstract PdZn (1:1) alloy is assumed to be the active component of a promising catalyst for methanol steam reforming. Using density functional calculations on periodic supercell slab models, followed by atomistic thermodynamics modeling, we study the chemical composition of the surfaces PdZn(111) and, as a reference, Cu(111) in contact with water and hydrogen at conditions relevant to methanol steam reforming. For the two surfaces, we determine similar maximum adsorption energies for the dissociative adsorption of H2, O2, and the molecular adsorption of H2O. These reactions are calculated to be exothermic by about ,40, ,320, and ,20 kJ,mol,1, respectively. Using a thermodynamic analysis based on theoretically predicted adsorption energies and vibrational frequencies, we determine the most favorable surface compositions for given pressure windows. However, surface energy plots alone cannot provide quantitative information on individual coverages in a system of coupled adsorption reactions. To overcome this limitation, we employ a kinetic model, from which equilibrium surface coverages of H, O, OH, and H2O are derived. We also discuss the sensitivity of our results and the ensuing conclusions with regard to the model surfaces employed and the inaccuracies of our computational method. Our kinetic model predicts surfaces of both materials, PdZn and Cu, to be essentially adsorbate-free already from very low values of the partial pressure of H2. The model surfaces PdZn(111) and Cu(111) are predicted to be free of water-related adsorbates for a partial H2 pressure greater than 10,8 and 10,5 atm, respectively. [source] Evaporation of Water Microdroplets on Self-Assembled Monolayers: From Pinning to ShrinkingCHEMPHYSCHEM, Issue 7 2004Hua-Zhong Yu Prof. The great escape: Mixed , -terminated self-assembled monolayers (SAMs) were explored as model surfaces to understand fundamental aspects of liquid evaporation phenomena on solids. The authors demonstrate that on these SAMs the evaporation of water microdroplets follows an exclusive trend. Despite the different wettabilities of the surfaces, the evaporation of water microdroplets switches from a constant contact area ("pinning") to a constant contact angle mode ("shrinking"). [source] | |||||||||||||