Design, synthesis and computational modelling of aromatic tweezer-molecules as models for chain-folding polymer blends

Novel 'tweezer-type' complexes that exploit the interactions between pi-electron-rich pyrenyl groups and pi-electron deficient diimide units have been designed and synthesised. The component molecules leading to complex formation were accessed readily from commercially available starting materials through short and efficient syntheses. Analysis of the resulting complexes, using the visible charge-transfer band, revealed association constants that increased sequentially from 130 to 11,000 M-1 as increasing numbers of pi-pi-stacking interactions were introduced into the systems. Computational modelling was used to analyse the structures of these complexes, revealing low-energy chain-folded conformations for both components, which readily allow close, multiple pi-pi-stacking and hydrogen bonding to be achieved. In this paper, we give details of our initial studies of these complexes and outline how their behaviour could provide a basis for designing self-healing polymer blends for use in adaptive coating systems. (C) 2008 Elsevier Ltd. All rights reserved.

Modelling for planning building design - a critique of available approaches

This paper reviews four approaches used to create rational tools to aid the planning and the management of the building design process and then proposes a fifth approach. The new approach that has been developed is based on the mechanical aspects of technology rather than subjective design issues. The knowledge base contains, for each construction technology, a generic model of the detailed design process. Each activity in the process is specified by its input and output information needs. By connecting the input demands of one technology with the output supply from another technology a map or network of design activity is formed. Thus, it is possible to structure a specific model from the generic knowledge base within a KBE system.

Modelling metal cutting using modern ductile fracture mechanics: Quantitative explanations for some longstanding problems

The assumption that negligible work is involved in the formation of new surfaces in the machining of ductile metals, is re-examined in the light of both current Finite Element Method (FEM) simulations of cutting and modern ductile fracture mechanics. The work associated with separation criteria in FEM models is shown to be in the kJ/m2 range rather than the few J/m2 of the surface energy (surface tension) employed by Shaw in his pioneering study of 1954 following which consideration of surface work has been omitted from analyses of metal cutting. The much greater values of surface specific work are not surprising in terms of ductile fracture mechanics where kJ/m2 values of fracture toughness are typical of the ductile metals involved in machining studies. This paper shows that when even the simple Ernst–Merchant analysis is generalised to include significant surface work, many of the experimental observations for which traditional ‘plasticity and friction only’ analyses seem to have no quantitative explanation, are now given meaning. In particular, the primary shear plane angle φ becomes material-dependent. The experimental increase of φ up to a saturated level, as the uncut chip thickness is increased, is predicted. The positive intercepts found in plots of cutting force vs. depth of cut, and in plots of force resolved along the primary shear plane vs. area of shear plane, are shown to be measures of the specific surface work. It is demonstrated that neglect of these intercepts in cutting analyses is the reason why anomalously high values of shear yield stress are derived at those very small uncut chip thicknesses at which the so-called size effect becomes evident. The material toughness/strength ratio, combined with the depth of cut to form a non-dimensional parameter, is shown to control ductile cutting mechanics. The toughness/strength ratio of a given material will change with rate, temperature, and thermomechanical treatment and the influence of such changes, together with changes in depth of cut, on the character of machining is discussed. Strength or hardness alone is insufficient to describe machining. The failure of the Ernst–Merchant theory seems less to do with problems of uniqueness and the validity of minimum work, and more to do with the problem not being properly posed. The new analysis compares favourably and consistently with the wide body of experimental results available in the literature. Why considerable progress in the understanding of metal cutting has been achieved without reference to significant surface work is also discussed.

Modelling the cabling of rope systems

This paper presents a theoretical model of the torsional characteristics of parallel multi-part rope systems. In such systems, the ropes may cable, or wrap around each other, depending on the combination of applied torque, rope tension, length and spacing between the rope parts. Cabling constitutes a failure that might be retrievable but as such can seriously affect the performance of the rope system. The torsional characteristics of the system are very different before and after cabling, and theoretical models are given for both situations. Laboratory tests were performed on both two and four rope systems, with measurements being made of torque at rotations from 0 to 360 deg. Tests were run with different rope spacings, tensions and lengths and the results compared with predictions from the theoretical model. The conclusion from the test results was that the theoretical model predicts both the pre- and post-cabling torsional behaviour with an acceptable level of accuracy.

Modelling the torsional interaction of wire and polyester fibre ropes used for offshore moorings

Oil rig mooring lines have traditionally consisted of chain and wire rope. As production has moved into deeper water it has proved advantageous to incorporate sections of fibre rope into the mooring lines. However, this has highlighted torsional interaction problems that can occur when ropes of different types are joined together. This paper describes a method by which the torsional properties of ropes can be modelled and can then be used to calculate the rotation and torque for two ropes connected in series. The method uses numerical representations of the torsional characteristics of both the ropes, and equates the torque generated in each rope under load to determine the rotation at the connection point. Data from rope torsional characterization tests have been analysed to derive constants used in the numerical model. Constants are presented for: a six-strand wire rope; a torque-balanced fibre rope; and a fibre rope that has been designed to be torque-matched to stranded wire rope. The calculation method has been verified by comparing predicted rotations with measured test values. Worked examples are given for a six-strand wire rope connected, firstly, to a torque-balanced fibre rope that offers little rotational restraint, and, secondly, to a fibre rope whose torsional properties are matched to that of the wire rope.

Modelling fatigue damage distribution to inform slip and cut policy for riser tensioner ropes

The paper describes a method whereby the distribution of fatigue damage along riser tensioner ropes is calculated, taking account of heave motion, set tension, system geometry, tidal range and rope specification. From these data the distribution of damage along the rope is calculated for a given time period using a Miner’s summation method. This information can then be used to help the operator decide on the length of rope to ‘slip and cut’ whereby a length from the end of the rope is removed and the rope moved through the system from a storage drum such that sections of rope that have already suffered significant fatigue damage are not moved to positions where there is another peak in the distribution. There are two main advantages to be gained by using the fatigue damage model. The first is that it shows the amount of fatigue damage accumulating at different points along the rope, enabling the most highly damaged section to be removed well before failure. The second is that it makes for greater efficiency, as damage can be spread more evenly along the rope over time, avoiding the need to scrap long sections of undamaged rope.

Dynamic modelling of a wind catcher/tower turret for natural ventilation

This paper discusses experimental and theoretical investigations and Computational Fluid Dynamics (CFD) modelling considerations to evaluate the performance of a square section wind catcher system connected to the top of a test room for the purpose of natural ventilation. The magnitude and distribution of pressure coefficients (C-p) around a wind catcher and the air flow into the test room were analysed. The modelling results indicated that air was supplied into the test room through the wind catcher's quadrants with positive external pressure coefficients and extracted out of the test room through quadrants with negative pressure coefficients. The air flow achieved through the wind catcher depends on the speed and direction of the wind. The results obtained using the explicit and AIDA implicit calculation procedures and CFX code correlate relatively well with the experimental results at lower wind speeds and with wind incidents at an angle of 0 degrees. Variation in the C-p and air flow results were observed particularly with a wind direction of 45 degrees. The explicit and implicit calculation procedures were found to be quick and easy to use in obtaining results whereas the wind tunnel tests were more expensive in terms of effort, cost and time. CFD codes are developing rapidly and are widely available especially with the decreasing prices of computer hardware. However, results obtained using CFD codes must be considered with care, particularly in the absence of empirical data.

Modelling trade contractor information production

Design management research usually deals with the processes within the professional design team and yet, in the UK, the volume of the total project information produced by the specialist trade contractors equals or exceeds that produced by the design team. There is a need to understand the scale of this production task and to plan and manage it accordingly. The model of the process on which the plan is to be based, while generic, must be sufficiently robust to cover the majority of instances. An approach using design elements, in sufficient depth to possibly develop tools for a predictive model of the process, is described. The starting point is that each construction element and its components have a generic sequence of design activities. Specific requirements tailor the element's application to the building. Then there are the constraints produced due to the interaction with other elements. Therefore, the selection of a component within the element may impose a set of constraints that will affect the choice of other design elements. Thus, a design decision can be seen as an interrelated element-constraint-element (ECE) sub-net. To illustrate this approach, an example of the process within precast concrete cladding has been used.

Modelling trade contractor information production

Design management research usually deals with the processes within the professional design team and yet, in the UK, the volume of the total project information produced by the specialist trade contractors equals or exceeds that produced by the design team. There is a need to understand the scale of this production task and to plan and manage it accordingly. The model of the process on which the plan is to be based, while generic, must be sufficiently robust to cover the majority of instances. An approach using design elements, in sufficient depth to possibly develop tools for a predictive model of the process, is described. The starting point is that each construction element and its components have a generic sequence of design activities. Specific requirements tailor the element's application to the building. Then there are the constraints produced due to the interaction with other elements. Therefore, the selection of a component within the element may impose a set of constraints that will affect the choice of other design elements. Thus, a design decision can be seen as an interrelated element-constraint-element (ECE) sub-net. To illustrate this approach, an example of the process within precast concrete cladding has been used.

Did pterosaurs feed by skimming? Physical modelling and anatomical evaluation of an unusual feeding method

Similarities between the anatomies of living organisms are often used to draw conclusions regarding the ecology and behaviour of extinct animals. Several pterosaur taxa are postulated to have been skim-feeders based largely on supposed convergences of their jaw anatomy with that of the modern skimming bird, Rynchops spp. Using physical and mathematical models of Rynchops bills and pterosaur jaws, we show that skimming is considerably more energetically costly than previously thought for Rynchops and that pterosaurs weighing more than one kilogram would not have been able to skim at all. Furthermore, anatomical comparisons between the highly specialised skull of Rynchops and those of postulated skimming pterosaurs suggest that even smaller forms were poorly adapted for skim-feeding. Our results refute the hypothesis that some pterosaurs commonly used skimming as a foraging method and illustrate the pitfalls involved in extrapolating from limited morphological convergence.