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.

Correlated electron-ion dynamics in metallic systems

In this paper we briefly discuss the problem of simulating non-adiabatic processes in systems that are usefully modelled using molecular dynamics. In particular we address the problems associated with metals, and describe two methods that can be applied: the Ehrenfest approximation and correlated electron-ion dynamics (CEID). The Ehrenfest approximation is used to successfully describe the friction force experienced by an energetic particle passing through a crystal, but is unable to describe the heating of a wire by an electric current. CEID restores the proper heating.

The Role of Process Parameters in Determining Wall Thickness Distribution in Plug-Assisted Thermoforming

This article describes the results of a comprehensive investigation to determine the link between process parameters and observed wall thickness output for the plug-assisted thermoforming process. The overall objective of the work was to systematically investigate the process parameters that may be adjusted during production to control the wall thickness distribution of parts manufactured by plug-assisted thermoforming. The parameters investigated were the sheet temperature, plug temperature, plug speed, plug displacement, plug shape, and air pressure. As well as quantifying the effects of each parameter on the wall thickness distribution, a further aim of the work was to improve the understanding of the physical mechanisms of deformation of the sheet during the different stages of the process. The process parameters shown to have the greatest effect on experimentally determined wall thickness distribution were the plug displacement, sheet temperature, plug temperature, and plug shape. It is proposed that during the plug-assisted thermoforming of polystyrene the temperature dependent friction between the plug and sheet surface was the most important factor in determining product wall thickness distribution, whereas heat transfer was shown to play a less important role. POLYM. ENG. SCI., 2010. © 2010 Society of Plastics Engineers

The pressure distribution along the stone column in soft clay when subjected to consolidation and foundation loading

The mechanism whereby the foundation loading is transmitted through stone the column (included in soft clay) has received less attention from researchers. This paper reports on some interesting findings obtained from a laboratory-based model study in respect of this issue. The stone column, included in the soft clay bed was subjected to foundation loading under drained conditions. The results show, probably for the first time, how the foundation loadings are transmitted through the column and indeed the existence of “negative skin friction” (a widely accepted phenomena in solid piles) in granular columns in soft clays.

Viscoelastic Material Models of Polypropylene for Thermoforming Applications

Polypropylene (PP), a semi-crystalline material, is typically solid phase thermoformed at temperatures associated with crystalline melting, generally in the 150° to 160°Celsius range. In this very narrow thermoforming window the mechanical properties of the material rapidly decline with increasing temperature and these large changes in properties make Polypropylene one of the more difficult materials to process by thermoforming. Measurement of the deformation behaviour of a material under processing conditions is particularly important for accurate numerical modelling of thermoforming processes. This paper presents the findings of a study into the physical behaviour of industrial thermoforming grades of Polypropylene. Practical tests were performed using custom built materials testing machines and thermoforming equipment at Queen′s University Belfast. Numerical simulations of these processes were constructed to replicate thermoforming conditions using industry standard Finite Element Analysis software, namely ABAQUS and custom built user material model subroutines. Several variant constitutive models were used to represent the behaviour of the Polypropylene materials during processing. This included a range of phenomenological, rheological and blended constitutive models. The paper discusses approaches to modelling industrial plug-assisted thermoforming operations using Finite Element Analysis techniques and the range of material models constructed and investigated. It directly compares practical results to numerical predictions. The paper culminates discussing the learning points from using Finite Element Methods to simulate the plug-assisted thermoforming of Polypropylene, which presents complex contact, thermal, friction and material modelling challenges. The paper makes recommendations as to the relative importance of these inputs in general terms with regard to correlating to experimentally gathered data. The paper also presents recommendations as to the approaches to be taken to secure simulation predictions of improved accuracy.

Jettisoning Ballast or Fuel? Caudal Autotomy and Locomotory Energetics of the Cape Dwarf Gecko Lygodactylus capensis (Gekkonidae)

Many lizard species will shed their tail as a defensive response (e.g., to escape a putative predator or aggressive conspecific). This caudal autotomy incurs a number of costs as a result of loss of the tail itself, loss of resources (i.e., stored in the tail or due to the cost of regeneration), and altered behavior. Few studies have examined the metabolic costs of caudal autotomy. A previous study demonstrated that geckos can move faster after tail loss as a result of reduced weight or friction with the substrate; however, there are no data for the effects of caudal autotomy on locomotory energetics. We examined the effect of tail loss on locomotory costs in the Cape dwarf gecko Lygodactylus capensis (similar to 0.9 g) using a novel method for collecting data on small lizards, a method previously used for arthropods. We measured CO2 production during 5-10 min of exhaustive exercise (in response to stimulus) and during a 45-min recovery period. During exercise, we measured speed (for each meter moved) as well as total distance traveled. Contrary to our expectations, tailless geckos overall expended less effort in escape running, moving both slower and for a shorter distance, compared with when they were intact. Tailless geckos also exhibited lower excess CO2 production (CO2 production in excess of normal resting metabolic rate) during exercising. This may be due to reduced metabolically active tissue (tails represent 8.7% of their initial body mass). An alternative suggestion is that a change in energy substrate use may take place after tail loss. This is an intriguing finding that warrants future biochemical investigation before we can predict the relative costs of tail loss that lizards might experience under natural conditions.

The pressure distribution along stone columns in soft clay under consolidation and foundation loading

The mechanism whereby foundation loading is transmitted through the column has received little attention from researchers. This paper reports on some interesting findings obtained from a laboratory-based model study in respect of this issue. The model tests were carried out on samples of soft clay, 300 mm in diameter and 400 mm high. The samples were reinforced with fully penetrating stone columns, of three different diameters, made of crushed basalt. Four pressure cells were located along each stone column. The 60 mm diameter footing used in the model was supported on a clay bed reinforced with a stone column and subjected to foundation loading under drained conditions. The results show that the dissipation of excess pore water pressure developed during the initial application of total stresses, when the foundation was subjected to no loading, generated considerable stresses within the column, and that this was directly attributable to the development of negative skin friction. The pressure distributions in the column during foundation loading showed some complex behaviour.