An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: Application to Au clusters

We present a method for simulating clusters or, molecules subjected to an external pressure, which is exerted by a pressure-transmitting medium. It is based on the canoninical Langevin thermostat, but extended in such a way that the Brownian forces are allowed to operate only from the region exterior to the cluster. We show that the frictional force of the Langevin thermostat is linked to the pressure of the reservoir in a unique way, and that this property manifests itself when the particle it acts upon is not pointlike but has finite dimensions. By choosing appropriately the strength of the random forces and the friction coefficient, both temperature and pressure can be controlled independently. We illustrate the capabilities of this new method by calculating the compressibility of small gold clusters under pressure.

Electronic stopping power of H and He in Al and LiF from first principles

Non-linearities in the electronic stopping power of light projectiles in bulk Al and LiF are addressed from first principles using time-evolving time-dependent density functional theory. In the case of Al, the agreement of the calculations with experiments for H and He projectiles is fair, but a recently observed transition for He from one value of the electronic friction coefficient to a higher value at v ~ 0.3 a.u. is not reproduced by the calculations. For LiF, better accuracy is obtained as compared with previously published simulations, albeit the threshold remains overestimated. © 2013 Elsevier B.V.

A theoretical assessment of surface defect machining and hot machining of nanocrystalline silicon carbide

In this paper, a newly proposed machining method named “surface defect machining” (SDM) [Wear, 302, 2013 (1124-1135)] was explored for machining of nanocrystalline beta silicon carbide (3C-SiC) at 300K using MD simulation. The results were compared with isothermal high temperature machining at 1200K under the same machining parameters, emulating ductile mode micro laser assisted machining (µ-LAM) and with conventional cutting at 300 K. In the MD simulation, surface defects were generated on the top of the (010) surface of the 3C-SiC work piece prior to cutting, and the workpiece was then cut along the <100> direction using a single point diamond tool at a cutting speed of 10 m/sec. Cutting forces, sub-surface deformation layer depth, temperature in the shear zone, shear plane angle and friction coefficient were used to characterize the response of the workpiece. Simulation results showed that SDM provides a unique advantage of decreased shear plane angle which eases the shearing action. This in turn causes an increased value of average coefficient of friction in contrast to the isothermal cutting (carried at 1200 K) and normal cutting (carried at 300K). The increase of friction coefficient however was found to aid the cutting action of the tool due to an intermittent dropping in the cutting forces, lowering stresses on the cutting tool and reducing operational temperature. Analysis shows that the introduction of surface defects prior to conventional machining can be a viable choice for machining a wide range of ceramics, hard steels and composites compared to hot machining.

3D coupled thermomechanical finite element analysis of ultrasonic consolidation

A 3-D coupled temperature-displacement finite element analysis is performed to study an ultrasonic consolidation process. Results show that ultrasonic wave is effective in causing deformation in aluminum foils. Ultrasonic vibration leads to an oscillating stress field. The oscillation of stress in substrate lags behind the ultrasonic vibration by about 0.1 cycle of ultrasonic wave. The upper foil, which is in contact with the substrate, has the most severe deformation. The substrate undergoes little deformation. Apparent material softening by ultrasonic wave, which is of great concern for decades, is successfully simulated. The higher the friction coefficient, the more obvious the apparent material softening effect.

An analysis of stage performance in automotive turbocharger centrifugal compressors

As the concept of engine downsizing becomes ever more integrated into automotive powertrain development strategies, so too does the pressure on turbocharger manufacturers to deliver improvements in map width and a reduction in the mass flow rate at which compressor surge occurs. A consequence of this development is the increasing importance of recirculating flows, both in the impeller inlet and outlet domains, on stage performance.
The current study seeks to evaluate the impact of the inclusion of impeller inlet recirculation on a meanline centrifugal compressor design tool. Using a combination of extensive test data, single passage CFD predictions, and 1-D analysis it is demonstrated how the addition of inlet recirculation modelling impacts upon stage performance close to the surge line. It is also demonstrated that, in its current configuration, the accuracy of the 1-D model prediction diminishes significantly with increasing blade tip speed.
Having ascertained that the existing model requires further work, an evaluation of the vaneless diffuser modelling method currently employed within the existing 1-D model is undertaken. The comparison of the predicted static pressure recovery coefficient with test data demonstrated the inherent inadequacies in the resulting prediction, in terms of both magnitude and variation with flow rate. A simplified alternative method based on an equivalent friction coefficient is also presented that, with further development, could provide a significantly improved stage performance prediction.

Analysis of friction factor reduction in turbulent water flow using a superhydrophobic coating

This study provides experimental and theoretical evidence that the coating of the inner surface of copper pipes with superhydrophobic (SH) materials induces a Cassie state flow regime on the flow of water. This results in an increase in the fluid's dimensionless velocity distribution coefficient, a, which gives rise to an increase in the apparent Reynolds number, which may approach the "plug flow state". Experimental evidence from the SH coating of a classic unsteady-state flow system resulted in a significant decrease in the friction factor and associated energy loss. The friction factor decrease can be attributed to an increase in the apparent Reynolds number. The study demonstrates that the Cassie effects imposed by SH coating can be quantitatively shown to decrease the frictional resistance to flow in commercial pipes.

Controlled release of a model antibacterial drug from a novel self-lubricating silicone biomaterial

Abstract There is considerable interest in developing medical devices that provide controlled delivery of biologically active agents, for example, to reduce the incidence of device-related infection. Silicone elastomers are one of the commonest biomaterials used in medical device production. However, they have a relatively high coefficient of friction and the resulting lack of lubricity can cause pain and tissue damage on device insertion and removal. Novel silicone cross-linking agents have recently been reported that produce inherently ‘self-lubricating’ silicone elastomers with very low coefficients of friction. In this study, the model antibacterial drug metronidazole has been incorporated into these self-lubricating silicone elastomers to produce a novel bioactive biomaterial. The in vitro release characteristics of the bioactive component were evaluated as a function of cross-linker composition and drug loading. Although conventional matrix-type release kinetics were observed for metronidazole from the silicone systems, it was also observed that increasing the concentration of the cross-linking agent responsible for the lubricious character (tetra(oleyloxy)silane) relative to that of the standard non-lubricious cross-linking agent (tetrapropoxysilane) produced an increase in the metronidazole flux rate by up to 65% for a specified drug loading. The results highlight the potential for developing lubricious silicone medical devices with enhanced drug release characteristics.

Self-lubricating silicone elastomer biomaterials

Silicone has a relatively high coefficient of friction and silicone medical devices therefore lack inherent lubricity, leading to pain on device insertion and potential tissue trauma. In this study, higher molecular weight tetra(alkoxy) silanes, particularly tetra(oleyloxy) silane, have been used as crosslinkers in the condensation cure of a hydroxy end-functionalised linear poly(dimethylsiloxane). The resulting elastomers displayed a persistent lubricous surface of oleyl alcohol, and coefficients of friction (static and dynamic) approaching zero. Chemical structures of the synthesised silanes and surface alcohol exudate were confirmed by nuclear magnetic resonance spectroscopy. Mechanical properties of the elastomers, which were chemically identical to conventionally cured systems, suggested that an 80/20 mixture of tetra(oleyloxy) silane and tetra(propoxysilane) gave the best compromise between desirable mechanical and frictional properties.

Integration Of Strength and Process Modelling of Friction-Stir-Welded Fuselage Panels

In order to reduce potential uncertainties and conservatism in welded panel analysis procedures, understanding of the relationships between welding process parameters and static strength is required. The aim of this study is to determine and characterize the key process induced properties of advanced welding assembly methods on stiffened panel local buckling and collapse performance. To this end, an in-depth experimental and computational study of the static strength of a friction stir welded fuselage skin-stiffener panel subjected to compression loading has been undertaken. Four welding process effects, viz. the weld joint width, the width of the weld Heat Affected Zone, the strength of material within the weld Heat Affected Zone and the magnitude of welding induced residual stress, are investigated. A fractional factorial experiment design method (Taguchi) has been applied to identify the relative importance of each welding process effect and investigate effect interactions on both local skin buckling and crippling collapse performance. For the identified dominant welding process effects, parametric studies have been undertaken to identify critical welding process effect magnitudes and boundaries. The studies have shown that local skin buckling is principally influenced by the magnitude of welding induced residual stress and that the strength of material in the Heat Affected Zone and the magnitude of the welding induced residual stress have the greatest influence on crippling collapse behavior.


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Modified stiffened panel analysis methods for laser beam and friction stir welded aircraft panels

The introduction of advanced welding methods as an alternative joining process to riveting in the manufacture of primary aircraft structure has the potential to realize reductions in both manufacturing costs and structural weight. Current design and analysis methods for aircraft panels have been developed and validated for riveted fabrication. For welded panels, considering the buckling collapse design philosophy of aircraft stiffened panels, strength prediction methods considering welding process effects for both local-buckling and post-buckling behaviours must be developed and validated. This article reports on the work undertaken to develop analysis methods for the crippling failure of stiffened panels fabricated using laser beam and friction stir welding. The work assesses modifications to conventional analysis methods and finite-element analysis methods for strength prediction. The analysis work is validated experimentally with welded single stiffener crippling specimens. The experimental programme has demonstrated the potential static strength of laser beam and friction stir welded sheet-stiffener joints for post-buckling panel applications. The work undertaken has demonstrated that the crippling behaviour of welded stiffened panels may be analysed considering standard-buckling behaviour. However, stiffened panel buckling analysis procedures must be altered to account for the weld joint geometry and process altered material properties. © IMechE 2006.

Process Modelling for Control of Product Wall Thickness in Thermoforming

The present paper describes the results of an investigation into the modelling of plug assisted thermoforming. The objective of this work was to improve the finite element modelling of thermoforming through an enhanced understanding of the physical elements underlying the process. Experiments were carried out to measure the effects on output of changes in major parameters and simultaneously simple finite element models were constructed. The experimental results show that the process creates conflicting and interrelated contact friction and heat transfer effects that largely dictate the final wall thickness distribution. From the simulation work it was demonstrated that a high coefficient of friction and no heat transfer can give a good approximation of the actual wall thickness distribution. However, when conduction was added to the model the results for lower friction values were greatly improved. It was concluded that further work is necessary to provide realistic measurements and models for contact effects in thermoforming.

Atomic oxygen surface loss coefficient measurements in a capacitive/inductive radio-frequency plasma

Spatially resolved measurements of the atomic oxygen densities close to a sample surface in a dual mode (capacitive/inductive) rf plasma are used to measure the atomic oxygen surface loss coefficient beta on stainless steel and aluminum substrates, silicon and silicon dioxide wafers, and on polypropylene samples. beta is found to be particularly sensitive to the gas pressure for both operating modes. It is concluded that this is due to the effect of changing atom and ion flux to the surface. (C) 2002 American Institute of Physics.