Exploiting the 1,2,3-triazolium motif in anion-templated formation of a bromide-selective rotaxane host assembly

Stimulated by the efficacy of copper (I) catalysed Huisgen-type 1,3-dipolar cycloaddition of terminal alkynes and organic azides to generate 1,4-disubstituted 1,2,3-triazole derivatives, the importance of ‘click’ chemistry in the synthesis of organic and biological molecular systems is ever increasing.[1] The mild reaction conditions have also led to this reaction gaining favour in the construction of interlocked molecular architectures.[2-4] In the majority of cases however, the triazole group simply serves as a covalent linkage with no function in the resulting organic molecular framework. More recently a renewed interest has been shown in the transition metal coordination chemistry of triazole ligands.[3, 5, 6] In addition novel aryl macrocyclic and acyclic triazole based oligomers have been shown to recognise halide anions via cooperative triazole C5-H….anion hydrogen bonds.[7] In light of this it is surprising the potential anion binding affinity of the positively charged triazolium motif has not, with one notable exception,[8] been investigated. With the objective of manipulating the unique topological cavities of mechanically bonded molecules for anion recognition purposes, we have developed general methods of using anions to template the formation of interpenetrated and interlocked structures.[9-13] Herein we report the first examples of exploiting the 1,2,3-triazolium group in the anion templated formation of pseudorotaxane and rotaxane assemblies. In an unprecedented discovery the bromide anion is shown to be a superior templating reagent to chloride in the synthesis of a novel triazolium axle containing [2]rotaxane. Furthermore the resulting rotaxane interlocked host system exhibits the rare selectivity preference for bromide over chloride...

Efficient hybrid-game strategies coupled to evolutionary algorithms for robust multidisciplinary design optimization in aerospace engineering

A number of game strategies have been developed in past decades and used in the fields of economics, engineering, computer science, and biology due to their efficiency in solving design optimization problems. In addition, research in multiobjective and multidisciplinary design optimization has focused on developing a robust and efficient optimization method so it can produce a set of high quality solutions with less computational time. In this paper, two optimization techniques are considered; the first optimization method uses multifidelity hierarchical Pareto-optimality. The second optimization method uses the combination of game strategies Nash-equilibrium and Pareto-optimality. This paper shows how game strategies can be coupled to multiobjective evolutionary algorithms and robust design techniques to produce a set of high quality solutions. Numerical results obtained from both optimization methods are compared in terms of computational expense and model quality. The benefits of using Hybrid and non-Hybrid-Game strategies are demonstrated.

Sky high and back again : the evolution of simulation-based design from aerospace to construction

Emerging from the challenge to reduce energy consumption in buildings is a need for research and development into the more effective use of simulation as a decision-support tool. Despite significant research, persistent limitations in process and software inhibit the integration of energy simulation in early architectural design. This paper presents a green star case study to highlight the obstacles commonly encountered with current integration strategies. It then examines simulation-based design in the aerospace industry, which has overcome similar limitations. Finally, it proposes a design system based on this contrasting approach, coupling parametric modelling and energy simulation software for rapid and iterative performance assessment of early design options.

Polymer self assembly on carbon nanotubes

This chapter analyses the poly(3-hexylthiophene) self-assembly on carbon nanotubes and the interaction between the two materials forming a new hybrid nanostructure. The chapter starts with a review of the several studies investigating polymers and biomolecules self-assembled on nanotubes. Then conducting polymers and polythiophenes are briefly introduced. Accordingly, carbon nanotube structure and properties are reported in Sect. 3. The experimental section starts with the bulk characterisation of polymer thin films with the inclusion of uniformly distributed carbon nanotubes. By using volume film analysis techniques (AFM, TEM, UV–Vis and Raman), we show how the polymer’s higher degree of order is a direct consequence of interaction with carbon nanotubes. Nevertheless, it is through the use of nanoscale analysis and molecular dynamic simulations that the self-assembly of the polymer on the nanotube surface can be clearly evidenced and characterised. In Sect. 6, the effect of the carbon templating structure on the P3HT organisation on the surface is investigated, showing the chirality-driven polymer assembly on the carbon nanotube surface. The interaction between P3HT and CNTs brings also to charge transfer, with the modification of physical properties for both species. In particular, the alteration of the polymer electronic properties and the modification of the nanotube mechanical structure are a direct consequence of the P3HT p-p stacking on the nanotube surface. Finally, some considerations based on molecular dynamics studies are reported in order to confirm and support the experimental results discussed.

Development of distributed fuzzy systems with a runtime-adaptable mobile components framework

A distributed fuzzy system is a real-time fuzzy system in which the input, output and computation may be located on different networked computing nodes. The ability for a distributed software application, such as a distributed fuzzy system, to adapt to changes in the computing network at runtime can provide real-time performance improvement and fault-tolerance. This paper introduces an Adaptable Mobile Component Framework (AMCF) that provides a distributed dataflow-based platform with a fine-grained level of runtime reconfigurability. The execution location of small fragments (possibly as little as few machine-code instructions) of an AMCF application can be moved between different computing nodes at runtime. A case study is included that demonstrates the applicability of the AMCF to a distributed fuzzy system scenario involving multiple physical agents (such as autonomous robots). Using the AMCF, fuzzy systems can now be developed such that they can be distributed automatically across multiple computing nodes and are adaptable to runtime changes in the networked computing environment. This provides the opportunity to improve the performance of fuzzy systems deployed in scenarios where the computing environment is resource-constrained and volatile, such as multiple autonomous robots, smart environments and sensor networks.

Facet-controlled Self-assembly of ZnO Nanocrystals by Non-Hydrolytic Aminolysis and their Photodegradation Activities

We report a method for controlling the exposed facets and hence the dimensionality and shape of ZnO nanocrystals using a non-hydrolytic aminolysis synthesis route. The effects of changes to reaction conditions on ZnO formation were investigated and possible self-assembly mechanisms proposed. The crystal facet growth and hence morphologies of the ZnO nanocrystals were controlled by varying reaction temperature and the reactant ratio. Four distinct ZnO nanocrystal types were produced (nanocones, nanobullets, nanorods and nanoplates). The relative photocatalytic activities of the exposed facets of these ZnO nanostructures were also examined, which showed the activities obviously depended on the reactivity of exposed crystal facets in the order: {1011}>>{0001}, {1010}.

Vapour phase assembly of a halogen bonded complex of an isoindoline nitroxide and 1,2-diiodotetrafluorobenzene

Vapour phase assembly has been used for the first time to prepare co-crystals in which the primary intermolecular interaction is halogen bonding. Co-crystals of the nitroxide 1,1,3,3-tetramethylisoindolin-2-yloxyl (TMIO) and 1,2-diiodotetrafluorobenzene (1,2-DITFB) are readily formed under standard sublimation conditions. Single crystal X-ray diffraction confirmed the structure of a 2:2 cyclic tetramer, (TMIO)2·(1,2-DITFB)2, which exhibits a new halogen bonding motif, with each nitroxide oxygen atom accepting two halogen bonds. Powder X-ray diffraction confirmed the homogeneity of the bulk sample. The crystalline complex was further characterized in the solid state using thermal analysis and vibrational spectroscopy (infrared and Raman). Density functional theory calculations were also used to evaluate the enthalpy of formation, electrostatic potential and unpaired electron density of the complex. These findings illustrate the preparation of co-crystals where solution state methodology is problematic and the potential of this approach for the formation of novel organic spin systems.

Simulation-based comparison of pull-push system in motorcycle assembly line

To investigate the effects of adopting a pull system in assembly lines in contrast to a push system, simulation software called “ARENA” is used as a tool in order to present numerical results from both systems. Simulation scenarios are created to evaluate the effects of attributes changing in assembly systems, with influential factors including the change of manufacturing system (push system to pull system) and variation of demand. Moreover, pull system manufacturing consists of the addition attribute, which is the number of buffer storage. This paper will provide an analysis based on a previous case study, hence process time and workflow refer to the journal name “Optimising and simulating the assembly line balancing problem in a motorcycle manufacturing company: a case study” [2]. The implementation of the pull system mechanism is to produce a system improvement in terms of the number of Work-In-Process (WIP), total time of products in the system, and the number of finished product inventory, while retaining the same throughput.

Assembly line balancing the comparison of COMSOAL and MSNSH technique in Motorcycle manufacturing company

Today’s highly competitive market influences the manufacturing industry to improve their production systems to become the optimal system in the shortest cycle time as possible. One of most common problems in manufacturing systems is the assembly line balancing problem. The assembly line balancing problem involves task assignments to workstations with optimum line efficiency. The line balancing technique, namely “COMSOAL”, is an abbreviation of “Computer Method for Sequencing Operations for Assembly Lines”. Arcus initially developed the COMSOAL technique in 1966 [1], and it has been mainly applied to solve assembly line balancing problems [6]. The most common purposes of COMSOAL are to minimise idle time, optimise production line efficiency, and minimise the number of workstations. Therefore, this project will implement COMSOAL to balance an assembly line in the motorcycle industry. The new solution by COMSOAL will be used to compare with the previous solution that was developed by Multi‐Started Neighborhood Search Heuristic (MSNSH), which will result in five aspects including cycle time, total idle time, line efficiency, average daily productivity rate, and the workload balance. The journal name “Optimising and simulating the assembly line balancing problem in a motorcycle manufacturing company: a case study” will be used as the case study for this project [5].