Parallel optimisation algorithms for multilevel mesh partitioning

Three parallel optimisation algorithms, for use in the context of multilevel graph partitioning of unstructured meshes, are described. The first, interface optimisation, reduces the computation to a set of independent optimisation problems in interface regions. The next, alternating optimisation, is a restriction of this technique in which mesh entities are only allowed to migrate between subdomains in one direction. The third treats the gain as a potential field and uses the concept of relative gain for selecting appropriate vertices to migrate. The results are compared and seen to produce very high global quality partitions, very rapidly. The results are also compared with another partitioning tool and shown to be of higher quality although taking longer to compute.

CBE-conveyor: a case-based reasoning system to assist engineers in designing conveyor systems

In this paper, we address the use of CBR in collaboration with numerical engineering models. This collaborative combination has a particular application in engineering domains where numerical models are used. We term this domain “Case Based Engineering” (CBE), and present the general architecture of a CBE system. We define and discuss the general characteristics of CBE and the special problems which arise. These are: the handling of engineering constraints of both continuous and nominal kind; interpolation over both continuous and nominal variables, and conformability for interpolation. In order to illustrate the utility of the method proposed, and to provide practical examples of the general theory, the paper describes a practical application of the CBE architecture, known as CBE-CONVEYOR, which has been implemented by the authors.Pneumatic conveying is an important transportation technology in the solid bulks conveying industry. One of the major industry concerns is the attrition of powders and granules during pneumatic conveying. To minimize the fraction of particles during pneumatic conveying, engineers want to know what design parameters they should use in building a conveyor system. To do this, engineers often run simulations in a repetitive manner to find appropriate input parameters. CBE-Conveyor is shown to speed up conventional methods for searching for solutions, and to solve problems directly that would otherwise require considerable intervention from the engineer.

Surface-enhanced Raman scattering studies of rhodanines: Evidence for substrate surface-induced dimerization

The surface-enhanced Raman scattering (SERS) spectra of rhodanine adsorbed on silver nanoparticles have been examined using 514.5 and 632.8 nm excitation. There is evidence that, under the experimental conditions used, rhodanine undergoes a nanoparticle surface-induced reaction resulting in the formation of a dimeric species via the active methylene group in a process which is analogous to the Knoevenagel reaction. The experimental observations are supported by DFT calculations at the B3-LYP/cc-pVDZ level. Calculated energies for the interaction of the E and Z isomers of the dimers of rhodanine with silver nanoparticles support a model in which the (intra-molecular hydrogen bonded) E isomer dimer is of lower energy than the Z isomer. A strong band, at 1566 cm(-1), in the SERS spectrum of rhodanine is assigned to the nu(C=C) mode of the dimer species.

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.