Vibrational spectra and crystal structure of the di-amino acid peptide cyclo(L-Met-L-Met): Comparison of experimental data and DFT calculations

Experimental Raman and FT-IR spectra of solid-state non-deuterated and N-deuterated samples of cyclo(L-Met-L-Met) are reported and discussed. The Raman and FT-IR results show characteristic amide I vibrations (Raman: 1649 cm-1, infrared: 1675 cm-1) for molecules exhibiting a cis amide conformation. A Raman band, assigned to the cis amide II vibrational mode, is observed at sim1493 cm-1 but no IR band is observed in this region. Cyclo(L-Met-L-Met) crystallises in the triclinic space group P1 with one molecule per unit cell. The overall shape of the diketopiperazine (DKP) ring displays a (slightly distorted) boat conformation. The crystal packing employs two strong hydrogen bonds, which traverse the entire crystal via translational repeats. B3-LYP/cc-pVDZ calculations of the structure of the molecule predict a boat conformation for the DKP ring, in agreement with the experimentally determined X-ray structure. Copyright © 2009 John Wiley & Sons, Ltd.

Virtual manufacturing and design in the real world - implementation and scalability on HPPC systems

Virtual manufacturing and design assessment increasingly involve the simulation of interacting phenomena, sic. multi-physics, an activity which is very computationally intensive. This chapter describes an attempt to address the parallel issues associated with a multi-physics simulation approach based upon a range of compatible procedures operating on one mesh using a single database - the distinct physics solvers can operate separately or coupled on sub-domains of the whole geometric space. Moreover, the finite volume unstructured mesh solvers use different discretization schemes (and, particularly, different ‘nodal’ locations and control volumes). A two-level approach to the parallelization of this simulation software is described: the code is restructured into parallel form on the basis of the mesh partitioning alone, that is, without regard to the physics. However, at run time, the mesh is partitioned to achieve a load balance, by considering the load per node/element across the whole domain. The latter of course is determined by the problem specific physics at a particular location.

Evaluation of distortions in laser welded shipbuilding parts using local-global finite element approach

In recognition of the differences of scale between the welding pool and the heat affected zone along the welding line on one hand, and the overall size of the components being welded on the other, a local-global finite element approach was developed for the evaluation of distortions in laser welded shipbuilding parts. The approach involves the tandem use of a 'local' and a 'global' step. The local step involves a three-dimensional finite element model for the simulation of the laser welding process using the Sysweld finite element code, which takes into account thermal, metallurgical, and mechanical aspects. The simulation of the laser welding process was performed using a non-linear heat transfer analysis, based on a keyhole formation model, and a coupled transient thermomechanical analysis, which takes into account metallurgical transformations using the temperature dependent material properties and the continuous cooling transformation diagram. The size and shape of the keyhole used in the local finite element analysis was evaluated using a keyhole formation model and the Physica finite volume code. The global step involves the transfer of residual plastic strains and the stiffness of the weld obtained from the local model to the global analysis, which then provides the predicted distortions for the whole part. This newly developed methodology was applied to the evaluation of global distortions due to laser welding of stiffeners on a shipbuilding part. The approach has been proved reliable in comparison with experiments and of practical industrial use in terms of computing time and storage.

Finite element modelling of crack detection tests

Four non-destructive tests for determining the length of fatigue cracks within the solder joints of a 2512 surface mount resistor are investigated. The sensitivity of the tests is obtained using finite element analysis with some experimental validation. Three of the tests are mechanically based and one is thermally based. The mechanical tests all operate by applying different loads to the PCB and monitoring the strain response at the top of the resistor. The thermal test operates by applying a heat source underneath the PCB, and monitoring the temperature response at the top of the resistor. From the modelling work done, two of these tests have shown to be sensitive to cracks. Some experimental results are presented but further work is required to fully validate the simulation results.

Study of Anisotropic Conductive Adhesive Joint Behaviour under 3-Point Bending

Flip chip interconnections using anisotropic conductive film (ACF) are now a very attractive technique for electronic packaging assembly. Although ACF is environmentally friendly, many factors may influence the reliability of the final ACF joint. External mechanical loading is one of these factors. Finite element analysis (FEA) was carried out to understand the effect of mechanical loading on the ACF joint. A 3-dimensional model of adhesively bonded flip chip assembly was built and simulations were performed for the 3-point bending test. The results show that the stress at its highest value at the corners, where the chip and ACF were connected together. The ACF thickness was increased at these corner regions. It was found that higher mechanical loading results in higher stress that causes a greater gap between the chip and the substrate at the corner position. Experimental work was also carried out to study the electrical reliability of the ACF joint with the applied bending load. As per the prediction from FEA, it was found that at first the corner joint failed. Successive open joints from the corner towards the middle were also noticed with the increase of the applied load.

Computer modeling of a micro-manufactured one-turn inductor

The results of a finite element computer modelling analysis of a micro-manufactured one-turn magnetic inductor using the software package ANSYS 10.0 are presented. The inductor is designed for a DC-DC converter used in microelectronic devices. It consists of a copper conductor with a rectangular cross-section plated with an insulation layer and a layer of magnetic core. The analysis has focused on the effects of the frequency and the air gaps on the on the inductance values and the Joule losses in the core and conductor. It has been found that an inductor with small multiple air gaps has lower losses than an inductor with a single larger gap

A hybrid Laplace transform/finite difference boundary element method for diffusion problems

The solution process for diffusion problems usually involves the time development separately from the space solution. A finite difference algorithm in time requires a sequential time development in which all previous values must be determined prior to the current value. The Stehfest Laplace transform algorithm, however, allows time solutions without the knowledge of prior values. It is of interest to be able to develop a time-domain decomposition suitable for implementation in a parallel environment. One such possibility is to use the Laplace transform to develop coarse-grained solutions which act as the initial values for a set of fine-grained solutions. The independence of the Laplace transform solutions means that we do indeed have a time-domain decomposition process. Any suitable time solver can be used for the fine-grained solution. To illustrate the technique we shall use an Euler solver in time together with the dual reciprocity boundary element method for the space solution