Settlement Duration and Materiality:Formal Chronological Models for the Development of Barnhouse, a Grooved Ware Settlement in Orkney

Radiocarbon dating and Bayesian chronological modelling, undertaken as part of the investigation by the Times of Their Lives project into the development of Late Neolithic settlement and pottery in Orkney, has provided precise new dating for the Grooved Ware settlement of Barnhouse, excavated in 1985–91. Previous understandings of the site and its pottery are presented. A Bayesian model based on 70 measurements on 62 samples (of which 50 samples are thought to date accurately the deposits from which they were recovered) suggests that the settlement probably began in the later 32nd century cal bc (with Houses 2, 9, 3 and perhaps 5a), possibly as a planned foundation. Structure 8 – a large, monumental structure that differs in character from the houses – was probably built just after the turn of the millennium. Varied house durations and replacements are estimated. House 2 went out of use before the end of the settlement, and Structure 8 was probably the last element to be abandoned, probably during the earlier 29th century cal bc. The Grooved Ware pottery from the site is characterised by small, medium-sized, and large vessels with incised and impressed decoration, including a distinctive, false-relief, wavy-line cordon motif. A considerable degree of consistency is apparent in many aspects of ceramic design and manufacture over the use-life of the settlement, the principal change being the appearance, from c. 3025–2975 cal bc, of large coarse ware vessels with uneven surfaces and thick applied cordons, and of the use of applied dimpled circular pellets. The circumstances of new foundation of settlement in the western part of Mainland are discussed, as well as the maintenance and character of the site. The pottery from the site is among the earliest Grooved Ware so far dated. Its wider connections are noted, as well as the significant implications for our understanding of the timing and circumstances of the emergence of Grooved Ware, and the role of material culture in social strategies.

Exploring the free energy surfaces of clusters using reconnaissance metadynamics

A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates of atoms and molecules. This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)] in tandem with collective variables that describe the average structure of the coordination sphere around the atoms/molecules. We demonstrate this method on both Lennard-Jones and water clusters and show how it is able to quickly find the global minimum in the potential energy surface, while exploring the finite temperature free energy surface. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3628676]

A static test method to assess swivel seat strength in frontal impact

Mechanical swivel seat adaptations are a key aftermarket disability modification to any small-to medium-sized passenger vehicle. However, the crashworthiness of these devices is currently unregulated and the existing 20g dynamic sled testing approach is prohibitively expensive for prototype assessment purposes. In this paper, an alternative quasi-static test method for swivel seat assessment is presented, and two different approaches (free-body diagram and multibody modelling) validated through published experimental data are developed to determine the appropriate loading conditions to apply in the quasi-static testing.Results show the two theoretical approaches can give similar results for estimating the quasi-static loading conditions, and this depends on the seatbelt configuration. Application of the approach to quasi-static testing of both conventional seats and those with integrated seat belts showed the approach to be successful and easy to apply. It is proposed that this method be used by swivel seat designers to assess new prototypes prior to final validation via the traditional 20g sled test.

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

As is now well established, a first order expansion of the Hohenberg-Kohn total energy density functional about a trial input density, namely, the Harris-Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

Vulnerability and robustness of SME supply chains: An empirical study of risk and disturbance management of fresh food processors in a developing market

The aim of this paper is to analyse vulnerability and robustness of small and medium size enterprises (SMEs) supply chains and to consider contextual factors that might influence the success of their disturbance management: Risky product and business environment. By using an exploratory case study it is shown how these contextual factors attribute vulnerability sources, contribute to the robustness of a company’s performance and supply chain vulnerability, as well as how a company seeks to manage internal and external vulnerability sources. The exploratory case is based on a fresh food supply chain of a manufacturing SME operating in a developing market.
Case findings suggest that fresh food supply chains of a manufacturing SME in developing markets are prone to disruptions of their logistics and production processes due to ‘riskiness’ of fresh food products, the ‘riskiness’ of developing markets, as well as ‘riskiness’ of SMEs themselves. However, this does not necessarily indicate the vulnerability of an SME and its entire supply chain. Findings indicate that SMEs can be very successful in disturbance management by selective use of redesign strategies that aim to prevent or reduce the impact of disturbances. More precise, it is likely that an SME can achieve robust performance by employing preventive redesign strategies in managing disturbances that result from internal, company related vulnerability sources, while impact reduction strategies are likely to contribute to robust performance of an SME if used to manage disturbances that result from internal, supply chain related vulnerability sources, as well as external vulnerability sources.