Influence of ion energy and substrate temperature on the optical and electronic properties of tetrahedral amorphous carbon (ta-C) films

The properties of amorphous carbon (a-C) deposited using a filtered cathodic vacuum arc as a function of the ion energy and substrate temperature are reported. The sp3 fraction was found to strongly depend on the ion energy, giving a highly sp3 bonded a-C denoted as tetrahedral amorphous carbon (ta-C) at ion energies around 100 eV. The optical band gap was found to follow similar trends to other diamondlike carbon films, varying almost linearly with sp2 fraction. The dependence of the electronic properties are discussed in terms of models of the electronic structure of a-C. The structure of ta-C was also strongly dependent on the deposition temperature, changing sharply to sp2 above a transition temperature, T1, of ≈200°C. Furthermore, T1 was found to decrease with increasing ion energy. Most film properties, such as compressive stress and plasmon energy, were correlated to the sp3 fraction. However, the optical and electrical properties were found to undergo a more gradual transition with the deposition temperature which we attribute to the medium range order of sp2 sites. We attribute the variation in film properties with the deposition temperature to diffusion of interstitials to the surface above T1 due to thermal activation, leading to the relaxation of density in context of a growth model. © 1997 American Institute of Physics.

Comparing the sustainability of an innovative dry sanitation (Ecosan) system in China to a conventional waterborne sanitation system

The use of sustainability indicators for evaluating sanitation systems is applied to the Erdos Eco- Town Project (EETP) in China for illustration. The EETP is the largest urban settlement in the world employing ecological sanitation, which incorporates separation of waste streams, dry toilets, and resource recovery. The EETP’s dry sanitation system is compared against the Dongsheng District’s conventional sewer and centralised STP. The two systems are compared based on technological, environmental, economic, and societal indicators. Overall, the two systems perform reasonably well from a technological perspective. The conventional system performs significantly better than the dry system with regards to land and energy requirements, and global warming potential; it also performs better based on freshwater aquatic and terrestrial ecotoxicity potentials, but by a smaller margin. The dry system has superior environmental performance based on water consumption, eutrophication potential, and nutrient and organic matter recovery. The dry system is a more costly system as it requires greater infrastructure and higher operational costs, and does not benefit from economies of scale. The waterborne system performs better based on the societal indicators largely because it is a well-established system.

Density stratified environments: The double-tank method

We present an alternative method of producing density stratifications in the laboratory based on the 'double-tank' method proposed by Oster (Sci Am 213:70-76, 1965). We refer to Oster's method as the 'forced-drain' approach, as the volume flow rates between connecting tanks are controlled by mechanical pumps. We first determine the range of density profiles that may be established with the forced-drain approach other than the linear stratification predicted by Oster. The dimensionless density stratification is expressed analytically as a function of three ratios: the volume flow rate ratio n, the ratio of the initial liquid volumes λ and the ratio of the initial densities ψ. We then propose a method which does not require pumps to control the volume flow rates but instead allows the connecting tanks to drain freely under gravity. This is referred to as the 'free-drain' approach. We derive an expression for the density stratification produced and compare our predictions with saline stratifications established in the laboratory using the 'free-drain' extension of Oster's method. To assist in the practical application of our results we plot the region of parameter space that yield concave/convex or linear density profiles for both forced-drain and free-drain approaches. The free-drain approach allows the experimentalist to produce a broad range of density profiles by varying the initial liquid depths, cross-sectional and drain opening areas of the tanks. One advantage over the original Oster approach is that density profiles with an inflexion point can now be established. © 2008 Springer-Verlag.

First-principles energetics of water: a many-body analysis

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.

First-principles energetics of water clusters and ice: a many-body analysis.

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

Enhanced integrated modelling approach to reconfiguring manufacturing enterprises

Dynamism and uncertainty are real challenges for present day manufacturing enterprises (MEs). Reasons include: an increasing demand for customisation, reduced time to market, shortened product life cycles and globalisation. MEs can reduce competitive pressure by becoming reconfigurable and change-capable. However, modern manufacturing philosophies, including agile and lean, must complement the application of reconfigurable manufacturing paradigms. Choosing and applying the best philosophies and techniques is very difficult as most MEs deploy complex and unique configurations of processes and resource systems, and seek economies of scope and scale in respect of changing and distinctive product flows. It follows that systematic methods of achieving model driven reconfiguration and interoperation of component based manufacturing systems are required to design, engineer and change future MEs. This thesis, titled Enhanced Integrated Modelling Approach to Reconfiguring Manufacturing Enterprises , introduces the development and prototyping a model-driven environment for the design, engineering, optimisation and control of the reconfiguration of MEs with an embedded capability to handle various types of change. The thesis describes a novel systematic approach, namely enhanced integrated modelling approach (EIMA), in which coherent sets of integrated models are created that facilitates the engineering of MEs especially their production planning and control (PPC) systems. The developed environment supports the engineering of common types of strategic, tactical and operational processes found in many MEs. The EIMA is centred on the ISO standardised CIMOSA process modelling approach. Early study led to the development of simulation models during which various CIMOSA shortcomings were observed, especially in its support for aspects of ME dynamism. A need was raised to structure and create semantically enriched models hence forming an enhanced integrated modelling environment. The thesis also presents three industrial case examples: (1) Ford Motor Company; (2) Bradgate Furniture Manufacturing Company; and (3) ACM Bearings Company. In order to understand the system prior to realisation of any PPC strategy, multiple process segments of any target organisation need to be modelled. Coherent multi-perspective case study models are presented that have facilitated process reengineering and associated resource system configuration. Such models have a capability to enable PPC decision making processes in support of the reconfiguration of MEs. During these case studies, capabilities of a number of software tools were exploited such as Arena®, Simul8®, Plant Simulation®, MS Visio®, and MS Excel®. Case study results demonstrated effectiveness of the concepts related to the EIMA. The research has resulted in new contributions to knowledge in terms of new understandings, concepts and methods in following ways: (1) a structured model driven integrated approach to the design, optimisation and control of future reconfiguration of MEs. The EIMA is an enriched and generic process modelling approach with capability to represent both static and dynamic aspects of an ME; and (2) example application cases showing benefits in terms of reduction in lead time, cost and resource load and in terms of improved responsiveness of processes and resource systems with a special focus on PPC; (3) identification and industrial application of a new key performance indicator (KPI) known as P3C the measuring and monitoring of which can aid in enhancing reconfigurability and responsiveness of MEs; and (4) an enriched modelling concept framework (E-MUNE) to capture requirements of static and dynamic aspects of MEs where the conceptual framework has the capability to be extended and modified according to the requirements. The thesis outlines key areas outlining a need for future research into integrated modelling approaches, interoperation and updating mechanisms of partial models in support of the reconfiguration of MEs.