Ian M. Atkinson

Self Assembly in Supramolecular Systems

Self-assembly: What Does it Mean? Intermolecular Interactions: The Glue of Supramolecular Chemistry Hydrogen-bonded and pi-Stacked Systems Rotaxanes Catenanes Metal-directed Synthesis - Rotaxanes, Catenanes, Helicates and Knots Further Metal-containing Systems Subject Index.

SEMAT — The Next Generation of Inexpensive Marine Environmental Monitoring and Measurement Systems

There is an increasing need for environmental measurement systems to further science and thereby lead to improved policies for sustainable management. Marine environments are particularly hostile and extremely difficult for deploying sensitive measurement systems. As a consequence the need for data is greatest in marine environments, particularly in the developing economies/regions. Expense is typically the most significant limiting factor in the number of measurement systems that can be deployed, although technical complexity and the consequent high level of technical skill required for deployment and servicing runs a close second. This paper describes the Smart Environmental Monitoring and Analysis Technologies (SEMAT) project and the present development of the SEMAT technology. SEMAT is a “smart” wireless sensor network that uses a commodity-based approach for selecting technologies most appropriate to the scientifically driven marine research and monitoring domain/field. This approach allows for significantly cheaper environmental observation systems that cover a larger geographical area and can therefore collect more representative data. We describe SEMATs goals, which include: (1) The ability to adapt and evolve; (2) Underwater wireless communications; (3) Short-range wireless power transmission; (4) Plug and play components; (5) Minimal deployment expertise; (6) Near real-time analysis tools; and (7) Intelligent sensors. This paper illustrates how the capacity of the system has been improved over three iterations towards realising these goals. The result is an inexpensive and flexible system that is ideal for short-term deployments in shallow coastal and other aquatic environments.

Sensor Abstraction Layer: a unique software interface to effectively manage sensor networks

In this paper, we present a sensor abstraction layer (SAL) which provides instrument middleware architectures with a consistent and uniform view of heterogenous sensor networks regardless of the technologies involved. SAL is designed to run on sensor gateways (also referred to as base stations) and aggregates multiple sensing technologies. The many hardware disparities and specificities related to accessing, probing and piloting heterogenous sensors are hidden and abstracted by SAL, which in turn offers a single, stable and hardware-independent interface to manage the entire network. The result is a single software library which aggregates multiple heterogenous sensor networks, hides their disparities, provides consistent access and control functions, and allows middleware software to be technology-independent.

SPDYing up the web

Improved performance and a proven deployment strategy make SPDY a potential successor to HTTP.

A Meta-Synthesis of Behavioral Outcomes from Telemedicine Clinical Trials for Type 2 Diabetes and the Clinical User-Experience Evaluation (CUE)

A worldwide demographic shift is in progress and the aged population proportion is projected to more than double across the next four decades. Our current healthcare models may not be adequate to handle this shift in demography, which may have serious consequences for the ageing population who are more prone to chronic diseases. One proposed remediation is to provide in-home assisted healthcare with technology-intervened approaches. Telemedicine, telehealth, e-health are paradigms found in scientific literature that provide clinical treatment through a technology intervention. In evidence-based medical science, these technology interventions are evaluated through clinical trials, which are targeted to measure improvements in medical conditions and the treatment’s cost effectiveness. However, effectiveness of a technology also depends on the interaction pattern between the technology and its’ users, especially the patients. This paper presents (1) a meta-synthesis of clinical trials for technology-intervened treatments of type 2 diabetes and (2) the Clinical User-Experience Evaluation (CUE). CUE is a recommendation for future telemedicine clinical trials that focuses on the patient as the user from Human-Computer Interaction (HCI) perspective and was developed as part of this research. The clinical trials reviewed were interpreted from a technology perspective and the non-medical or non-biological improvements of the users (patients) rather than the medical outcome. Results show that technology-intervened treatments provide positive behavior changes among patients and are potentially highly beneficial for chronic illness management such as type 2 diabetes. The results from the CUE method show how it complements clinical trials to capture patients’ interaction with a technology.

On the nature of the host–guest interaction between cyclam and 4-tert-butylbenzoic acid—a system pre-assembled for metal complex formation

The host–guest interaction between cyclam and 4-tert-butylbenzoic acid has been investigated by NMR titration, X-ray diffraction, neutron diffraction and semi-empirical MO calculation; the product represents a system preassembled for metal-ion complexation.

Comparative molecular mechanics study of the high-spin nickel(II) complexes of an extended series of tetraaza macrocycles

Abstract Force field parameters for modeling tetraaza macrocyclic ligand complexes of high-spin Ni(II) are reported. The MM2 force field has been modified and extended to include systems containing a tetraaza macrocyclic ligand coordinated around four positions of an octahedral nickel ion (that contains halide or other monodentate ligands in the remaining coordinations sites). X-ray structural data for twenty-one such high-spin complexes have been used in the calibration of an extended force field which is capable of modeling the geometries of complexes within the above category. However, it was found that relatively minor changes in particular force field parameters may lead to considerable variation in the relative strain energies for different stereoisomers of a given complex type. Comparative strain energies for metal complexes obtained in this manner should be considere, at best, to be only semiquantitative.

Infrastructure for a Sensor Network on Davies Reef, Great Barrier Reef

This paper describes the design and installation of infrastructure to support a sensor network on Davies Reef in the Great Barrier Reef. This infrastructure incorporates a sensor gateway that provides an aggregation point for sensor data, a hybrid power supply and a high-speed microwave link. The resulting system is self-sufficient. It provides a robust interface for a planned sensor network in a location that has limited access and is in an extremely harsh environment.

Evaluation of the semiempirical PM3(tm) method for modeling high- and low-spin nickel(II) complexes of an extended series of tetraaza macrocycles

Abstract The semiempirical PM3(tm) program, employing the recently released parametrization for high- and low-spin nickel(II), has been evaluated for modeling the structures of both high- and low-spin nickel(II) complexes of an extended series of tetraaza macrocyclic ligands. The results obtained were compared with those available from our previous parallel studies using the molecular mechanics procedure based on an extended MM2 force field. In general terms, the semiempirical method was found to be clearly less effective, using the available parametrization, than the molecular mechanics studies for modeling the structures of the above categories of nickel complexes.

CIMA Based Remote Instrument and Data Access: An Extension into the Australian e-Science Environment

The Common Instrument Middleware Architecture (CIMA) is being used as a core component of a portal based remote instrument access system being developed as an Australian e-Science project. The CIMA model is being enhanced to use federated Grid storage infrastructure (SRB), and the Kepler workflow system to, as much as possible, automate data management, and the facile extraction and generation of instrument and experimental metadata. The Personal Grid Library is introduced as a user friendly portlet interface to SRB data and metadata, and which supports customisable metadata schemas. An Instrument Instruction Module has been introduced as a CIMA plug-in for instrument control. A virtual instrument portlet provides a simulation of the instrument during a data collection. The system is being further augmented with a tool for collaborative data visualisation and evaluation.