Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations

A review of the atomistic modelling of the behaviour of nano-scale structures and processes via molecular dynamics (MD) simulation method of a canonical ensemble is presented. Three areas of application in condensed matter physics are considered. We focus on the adhesive and indentation properties of the solid surfaces in nano-contacts, the nucleation and growth of nano-phase metallic and semi-conducting atomic and molecular films on supporting substrates, and the nano- and multi-scale crack propagation properties of metallic lattices. A set of simulations selected from these fields are discussed, together with a brief introduction to the methodology of the MD simulation. The pertinent inter-atomic potentials that model the energetics of the metallic and semi-conducting systems are also given.

A volume of fluid numerical model for wave impacts at coastal structures

The first stages in the development of a new design tool, to be used by coastal engineers to improve the efficiency, analysis, design, management and operation of a wide range of coastal and harbour structures, are described. The tool is based on a two-dimensional numerical model, NEWMOTICS-2D, using the volume of fluid (VOF) method, which permits the rapid calculation of wave hydrodynamics at impermeable natural and man-made structures. The critical hydrodynamic flow processes and forces are identified together with the equations that describe these key processes. The different possible numerical approaches for the solution of these equations, and the types of numerical models currently available, are examined and assessed. Preliminary tests of the model, using comparisons with results from a series of hydraulic model test cases, are described. The results of these tests demonstrate that the VOF approach is particularly appropriate for the simulation of the dynamics of waves at coastal structures because of its flexibility in representing the complex free surfaces encountered during wave impact and breaking. The further programme of work, required to develop the existing model into a tool for use in routine engineering design, is outlined.

A case based model to assist in the design process in the manufacture of furniture products

This paper describes progress on a project to utilise case based reasoning methods in the design and manufacture of furniture products. The novel feature of this research is that cases are represented as structures in a relational database of products, components and materials. The paper proposes a method for extending the usual "weighted sum" over attribute similarities for a ·single table to encompass relational structures over several tables. The capabilities of the system are discussed, particularly with respect to differing user objectives, such as cost estimation, CAD, cutting scheme re-use, and initial design. It is shown that specification of a target case as a relational structure combined with suitable weights can fulfil several user functions. However, it is also shown that some user functions cannot satisfactorily be specified via a single target case. For these functions it is proposed to allow the specification of a set of target cases. A derived similarity measure between individuals and sets of cases is proposed.

A hybrid fractal video compression method

Fractal image compression is a relatively recent image compression method. Its extension to a sequence of motion images is important in video compression applications. There are two basic fractal compression methods, namely the cube-based and the frame-based methods, being commonly used in the industry. However there are advantages and disadvantages in both methods. This paper proposes a hybrid algorithm highlighting the advantages of the two methods in order to produce a good compression algorithm for video industry. Experimental results show the hybrid algorithm improves the compression ratio and the quality of decompressed images.

Matching search in fractal video compression and its parallel implementation in distributed computing environments

Fractal video compression is a relatively new video compression method. Its attraction is due to the high compression ratio and the simple decompression algorithm. But its computational complexity is high and as a result parallel algorithms on high performance machines become one way out. In this study we partition the matching search, which occupies the majority of the work in a fractal video compression process, into small tasks and implement them in two distributed computing environments, one using DCOM and the other using .NET Remoting technology, based on a local area network consists of loosely coupled PCs. Experimental results show that the parallel algorithm is able to achieve a high speedup in these distributed environments.

Adaptive partition and hybrid method in fractal video compression

Fractal image compression is a relatively recent image compression method, which is simple to use and often leads to a high compression ratio. These advantages make it suitable for the situation of a single encoding and many decoding, as required in video on demand, archive compression, etc. There are two fundamental fractal compression methods, namely, the cube-based and the frame-based methods, being commonly studied. However, there are advantages and disadvantages in both methods. This paper gives an extension of the fundamental compression methods based on the concept of adaptive partition. Experimental results show that the algorithms based on adaptive partition may obtain a much higher compression ratio compared to algorithms based on fixed partition while maintaining the quality of decompressed images.

Computational methodology for analysis of historic composite structures

This paper details the computational methodology for analysis of the structural behaviour of historic composite structures. The modelling approach is based on finite element analysis and has been developed to aid the efficient and inexpensive computational mechanics of complex composite structures. The discussion is primarily focussed on the modelling methodology and analysis of structural designs that comprise of structural beam components acting as stiffeners to a wider shell part of the structure. A computational strategy for analysis of this type of composite structures that exploits their representation through smeared shell models is detailed in the paper.

An architecture of multiple heterogeneous case-based reasoning employing agent technologies

This paper presents an investigation into applying Case-Based Reasoning to Multiple Heterogeneous Case Bases using agents. The adaptive CBR process and the architecture of the system are presented. A case study is presented to illustrate and evaluate the approach. The process of creating and maintaining the dynamic data structures is discussed. The similarity metrics employed by the system are used to support the process of optimisation of the collaboration between the agents which is based on the use of a blackboard architecture. The blackboard architecture is shown to support the efficient collaboration between the agents to achieve an efficient overall CBR solution, while using case-based reasoning methods to allow the overall system to adapt and “learn” new collaborative strategies for achieving the aims of the overall CBR problem solving process.

DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes

Structures of the [M(bpy)(3)](2+) complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy)(3) ](2+) which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the E-1 MLCT excited state. (C) 2008 Elsevier B.V. All rights reserved.

X-ray crystallographic structures of neuroprotective pyrimidine derivatives: (I) the mesylate salt of BW1003C87 and (II) sipatrigine base

Drugs based on 5-phenyl-2,4 diamino pyrimidine and 6-phenyl-1,2,4 triazine derivatives are well known for their effects on the central nervous system. The study presented here provides detailed crystal structures of two pyrimidine derivatives which have neuroprotective properties in models of both grey and white matter ischemia. Recently published studies suggest that the compounds lamotrigine (a triazine derivative), and the two pyrimidines BW1003C87 (I) and sipatrigine (II) mediate their primary in vivo mode of action by inhibiting voltage-gated Na+ channels. The X-ray crystal structures will contribute valuable data for applications involving binding and modelling studies of the biological actions of these drugs.

Application of regularization methods to damage detection in large scale plane frame structures using incomplete noisy modal data

This paper presents an approach for detecting local damage in large scale frame structures by utilizing regularization methods for ill-posed problems. A direct relationship between the change in stiffness caused by local damage and the measured modal data for the damaged structure is developed, based on the perturbation method for structural dynamic systems. Thus, the measured incomplete modal data can be directly adopted in damage identification without requiring model reduction techniques, and common regularization methods could be effectively employed to solve the developed equations. Damage indicators are appropriately chosen to reflect both the location and severity of local damage in individual components of frame structures such as in brace members and at beam-column joints. The Truncated Singular Value Decomposition solution incorporating the Generalized Cross Validation method is introduced to evaluate the damage indicators for the cases when realistic errors exist in modal data measurements. Results for a 16-story building model structure show that structural damage can be correctly identified at detailed level using only limited information on the measured noisy modal data for the damaged structure.