Multi-physics-multi-scale simulation and optimisation: the next generation

FEA and CFD analysis is becoming ever more complex with an emerging demand for simulation software technologies that can address ranges of problems that involve combinations of interactions amongst varying physical phenomena over a variety of time and length scales. Computation modelling of such problems requires software technologies that enable the representation of these complex suites of 'physical' interactions. This functionality requires the structuring of simulation modules for specific physical phemonmena so that the coupling can be effectiely represented. These 'multi-physics' and 'multi-scale' computations are very compute intensive and so the simulation software must operate effectively in parallel if it is to be used in this context. Of course the objective of 'multi-physics' and 'multi-scale' simulation is the optimal design of engineered systems so optimistation is an important feature of such classes of simulation. In this presentation, a multi-disciplinary approach to simulation based optimisation is described with some key examples of application to challenging engineering problems.

Polymer waveguide and VCSEL array multi-physics modelling for OECB based optical backplanes [opto-electrical circuit boards]

The deployment of OECBs (opto-electrical circuit boards) is expected to make a significant impact in the telecomm switches arena within the next five years. This will create optical backplanes with high speed point-to-point optical interconnects. The crucial aspect in the manufacturing process of the optical backplane is the successful coupling between VCSEL (vertical cavity surface emitting laser) device and embedded waveguide in the OECB. The results from a thermo-mechanical analysis are being used in a purely optical model, which solves optical energy and attenuation from the VCSEL aperture into, and then through, the waveguide. Results from the modelling are being investigated using DOE analysis to identify packaging parameters that minimise misalignment. This is achieved via a specialist optimisation software package. Results from the thermomechanical and optical models are discussed as are experimental results from the DOE.

Computational modelling of multi-physics and multi-scale processes in parallel

This paper provides an overview of the developing needs for simulation software technologies for the computational modelling of problems that involve combinations of interactions amongst varying physical phenomena over a variety of time and space scales. Computational modelling of such problems requires software tech1nologies that enable the mathematical description of the interacting physical phenomena together with the solution of the resulting suites of equations in a numerically consistent and compatible manner. This functionality requires the structuring of simulation modules for specific physical phenomena so that the coupling can be effectively represented. These multi-physics and multi-scale computations are very compute intensive and the simulation software must operate effectively in parallel if it is to be used in this context. An approach to these classes of multi-disciplinary simulation in parallel is described, with some key examples of application to2 challenging engineering problems.

Multi-physics modelling for microelectronics and microsystems - current capabilities and future challenges

At present the vast majority of Computer-Aided- Engineering (CAE) analysis calculations for microelectronic and microsystems technologies are undertaken using software tools that focus on single aspects of the physics taking place. For example, the design engineer may use one code to predict the airflow and thermal behavior of an electronic package, then another code to predict the stress in solder joints, and then yet another code to predict electromagnetic radiation throughout the system. The reason for this focus of mesh-based codes on separate parts of the governing physics is essentially due to the numerical technologies used to solve the partial differential equations, combined with the subsequent heritage structure in the software codes. Using different software tools, that each requires model build and meshing, leads to a large investment in time, and hence cost, to undertake each of the simulations. During the last ten years there has been significant developments in the modelling community around multi- physics analysis. These developments are being followed by many of the code vendors who are now providing multi-physics capabilities in their software tools. This paper illustrates current capabilities of multi-physics technology and highlights some of the future challenges

Multi-physics modelling for the fabrication, packaging and reliability of micro-systems components

The latest advances in multi-physics modelling both using high fidelity techniques and reduced order and behavioural models will be discussed. Particular focus will be given to the application and validation of these techniques for modelling the fabrication, packaging and subsequent reliability of micro-systems based components. The paper will discuss results from a number of research projects with particular emphasis on the techniques being developed in a major UK Goverment funded project - 3D-MINTEGRATION (www.3d-mintegration.com).

Modelling technologies and applications

Numerical modelling technology and software is now being used to underwrite the design of many microelectronic and microsystems components. The demands for greater capability of these analysis tools are increasing dramatically, as the user community is faced with the challenge of producing reliable products in ever shorter lead times. This leads to the requirement for analysis tools to represent the interactions amongst the distinct phenomena and physics at multiple length and timescales. Multi-physics and Multi-scale technology is now becoming a reality with many code vendors. This chapter discusses the current status of modelling tools that assess the impact of nano-technology on the fabrication/packaging and testing of microsystems. The chapter is broken down into three sections: Modelling Technologies, Modelling Application to Fabrication, and Modelling Application to Assembly/Packing and Modelling Applied for Test and Metrology.

[Reviews] Finding moonshine: a mathematician's journey through symmetry

Review of 'Finding Moonshine: A Mathematician’s Journey Through Symmetry' by Marcus du Sautoy, published by Fourth Estate, 2008 (ISBN 0-007-214618).

Choosing the appropriate level of coupling in multi-physics modeling of metallurgical processes

A computational model for the interrelated phenomena in the process of vacuum arc remelting is analyzed and adjusted of optimal accuracy and computation time. The decision steps in this case study are offered as an example how the coupling in models of similar processes can be addressed. Results show dominance of the electromagnetic forces over buoyancy and inertia for the investigated process conditions.

Vibrational spectroscopic studies of the structure of di-amino acid peptides. Part II: cyclo(L-Asp-L-Asp) in the solid state and in aqueous solution

Solid-state protonated and N,O-deuterated Fourier transform infrared (IR) and Raman scattering spectra together with the protonated and deuterated Raman spectra in aqueous solution of the cyclic di-amino acid peptide cyclo(L-Asp-L-Asp) are reported. Vibrational band assignments have been made on the basis of comparisons with previously cited literature values for diketopiperazine (DKP) derivatives and normal coordinate analyses for both the protonated and deuterated species based upon DFT calculations at the B3-LYP/cc-pVDZ level of the isolated molecule in the gas phase. The calculated minimum energy structure for cyclo(L-Asp-L-Asp), assuming C-2 symmetry, predicts a boat conformation for the DKP ring with both the two L-aspartyl side chains being folded slightly above the ring. The C=O stretching vibrations have been assigned for the side-chain carboxylic acid group (e.g. at 1693 and 1670 cm(-1) in the Raman spectrum) and the cis amide I bands (e.g. at 1660 cm(-1) in the Raman spectrum). The presence of two bands for the carboxylic acid C=O stretching modes in the solid-state Raman spectrum can be accounted for by factor group splitting of the two nonequivalent molecules in a crystallographic unit cell. The cis amide II band is observed at 1489 cm(-1) in the solid-state Raman spectrum, which is in agreement with results for cyclic di-amino acid peptide molecules examined previously in the solid state, where the DKP ring adopts a boat conformation. Additionally, it also appears that as the molecular mass of the substituent on the C-alpha atom is increased, the amide II band wavenumber decreases to below 1500 cm(-1); this may be a consequence of increased strain on the DKP ring. The cis amide II Raman band is characterized by its relatively small deuterium shift (29 cm(-1)), which indicates that this band has a smaller N-H bending contribution than the trans amide II vibrational band observed for linear peptides.

IR/Raman spectroscopy and DFT calculations of cyclic di-amino acid peptides. Part III: comparison of solid state and solution structures of cyclo(L-Ser-L-Ser)

B3-LYP/cc-pVDZ calculations of the gas-phase structure and vibrational spectra of the isolated molecule cyclo(L-Ser-L-Ser), a cyclic di-amino acid peptide (CDAP), were carried out by assuming C-2 symmetry. It is predicted that the minimum-energy structure is a boat conformation for the diketopiperazine (DKP) ring with both L-Beryl side chains being folded slightly above the ring. An additional structure of higher energy (15.16 kJ mol(-1)) has been calculated for a DKP ring with a planar geometry, although in this case two fundamental vibrations have been calculated with imaginary wavenumbers. The reported X-ray crystallographic structure of cyclo(L-Ser-L-Ser), shows that the DKP ring displays a near-planar conformation, with both the two L-Beryl side chains being folded above the ring. It is hypothesized that the crystal packing forces constrain the DKP ring in a planar conformation and it is probable that the lower energy boat conformation may prevail in the aqueous environment. Raman scattering and Fourier-transform infrared (FT-IR) spectra of solid state and aqueous solution samples of cyclo(L-Ser-L-Ser) are reported and discussed. Vibrational band assignments have been made on the basis of comparisons with the calculated vibrational spectra and band wavenumber shifts upon deuteration of labile protons. The experimental Raman and IR results for solid-state samples show characteristic amide I vibrations which are split (Raman:1661 and 1687 cm(-1), IR:1666 and 1680 cm(-1)), possibly due to interactions between molecules in a crystallographic unit cell. The cis amide I band is differentiated by its deuterium shift of ~ 30 cm(-1), which is larger than that previously reported for trans amide I deuterium shifts. A cis amide II mode has been assigned to a Raman band located at 1520 cm(-1). The occurrence of this cis amide II mode at a wavenumber above 1500 cm(-1) concurs with results of previously examined CDAP molecules with low molecular weight substituents on the C-alpha atoms, and is also indicative of a relatively unstrained DKP ring.

Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu)

Cyclo(L-Glu-L-Glu) has been crystallised in two different polymorphic forms. Both polymorphs are monoclinic, but form 1 is in space group P21 and form 2 is in space group C2. Raman scattering and FT-IR spectroscopic studies have been conducted for the N,O-protonated and deuterated derivatives. Raman spectra of orientated single crystals, solid-state and aqueous solution samples have also been recorded. The different hydrogen-bonding patterns for the two polymorphs have the greatest effect on vibrational modes with N&bond;H and C&dbond;O stretching character. DFT (B3-LYP/cc-pVDZ) calculations of the isolated cyclo(L-Glu-L-Glu) molecule predict that the minimum energy structure, assuming C2 symmetry, has a boat conformation for the diketopiperazine ring with the two L-Glu side chains being folded above the ring. The calculated geometry is in good agreement with the X-ray crystallographic structures for both polymorphs. Normal coordinate analysis has facilitated the band assignments for the experimental vibrational spectra. Copyright © 2009 John Wiley & Sons, Ltd.

Public sector pay in the UK: has the historic pattern of public/private sector pay movements been broken?

The historic pattern of public sector pay movements in the UK has been counter-cyclical with private sector pay growth. Periods of relative decline in public sector pay against private sector movements have been followed by periods of ‘catch-up’ as Government controls are eased to remedy skill shortages or deal with industrial unrest among public servants. Public sector ‘catch up’ increases have therefore come at awkward times for Government, often coinciding with economic downturn in the private sector (Trinder 1994, White 1996, Bach 2002). Several such epochs of public sector pay policy can be identified since the 1970s. The question is whether the current limits on public sector pay being imposed by the UK Government fit this historic pattern or whether the pattern has been broken and, if so, how and why? This paper takes a historical approach in considering the context to public sector pay determination in the UK. In particular the paper seeks to review the period since Labour came into office (White and Hatchett 2003) and the various pay ‘modernisation’ exercises that have been in process over the last decade (White 2004). The paper draws on national statistics on public sector employment and pay levels to chart changes in public sector pay policy and draws on secondary literature to consider both Government policy intentions and the impact of these policies for public servants.

Challenges in integrative approaches to modelling the marine ecosystems of the North Atlantic: Physics to fish and coasts to ocean

It has long been recognised that there are strong interactions and feedbacks between climate, upper ocean biogeochemistry and marine food webs, and also that food web structure and phytoplankton community distribution are important determinants of variability in carbon production and export from the euphotic zone. Numerical models provide a vital tool to explore these interactions, given their capability to investigate multiple connected components of the system and the sensitivity to multiple drivers, including potential future conditions. A major driver for ecosystem model development is the demand for quantitative tools to support ecosystem-based management initiatives. The purpose of this paper is to review approaches to the modelling of marine ecosystems with a focus on the North Atlantic Ocean and its adjacent shelf seas, and to highlight the challenges they face and suggest ways forward. We consider the state of the art in simulating oceans and shelf sea physics, planktonic and higher trophic level ecosystems, and look towards building an integrative approach with these existing tools. We note how the different approaches have evolved historically and that many of the previous obstacles to harmonisation may no longer be present. We illustrate this with examples from the on-going and planned modelling effort in the Integrative Modelling Work Package of the EURO-BASIN programme.

Arctic Oceanography - Oceanography: Atmosphere-Ocean Exchange, Biogeochemistry & Physics

The Arctic Ocean is, on average, the shallowest of Earth’s oceans. Its vast continental shelf areas, which account for approximately half of the Arctic Ocean’s total area, are heavily influenced by the surrounding land masses through river run-off and coastal erosion. As a main area of deep water formation, the Arctic is one of the main «engines» of global ocean circulation, due to large freshwater inputs, it is also strongly stratified. The Arctic Ocean’s complex oceanographic configuration is tightly linked to the atmosphere, the land, and the cryosphere. The physical dynamics not only drive important climate and global circulation patterns, but also control biogeochemical cycles and ecosystem dynamics. Current changes in Arctic sea-ice thickness and distribution, air and water temperatures, and water column stability are resulting in measurable shifts in the properties and functioning of the ocean and its ecosystems. The Arctic Ocean is forecast to shift to a seasonally ice-free ocean resulting in changes to physical, chemical, and biological processes. These include the exchange of gases across the atmosphere-ocean interface, the wind-driven ciruclation and mixing regimes, light and nutrient availability for primary production, food web dynamics, and export of material to the deep ocean. In anticipation of these changes, extending our knowledge of the present Arctic oceanography and these complex changes has never been more urgent.