Software Products for Modelling and Simulation in Materials Science

Models and software products have been developed for modelling, simulation and prediction of different correlations in materials science, including 1. the correlation between processing parameters and properties in titanium alloys and ?-titanium aluminides; 2. time–temperature–transformation (TTT) diagrams for titanium alloys; 3. corrosion resistance of titanium alloys; 4. surface hardness and microhardness profile of nitrocarburised layers; 5. fatigue stress life (S–N) diagrams for Ti–6Al–4V alloys. The programs are based on trained artificial neural networks. For each particular case appropriate combination of inputs and outputs is chosen. Very good performances of the models are achieved. Graphical user interfaces (GUI) are created for easy use of the models. In addition interactive text versions are developed. The models designed are combined and integrated in software package that is built up on a modular fashion. The software products are available in versions for different platforms including Windows 95/98/2000/NT, UNIX and Apple Macintosh. Description of the software products is given, to demonstrate that they are convenient and powerful tools for practical applications in solving various problems in materials science. Examples for optimisation of the alloy compositions, processing parameters and working conditions are illustrated. An option for use of the software in materials selection procedure is described.

Stochastic protein folding simulation in the three-dimensional HP-model

We present results from three-dimensional protein folding simulations in the HP-model on ten benchmark problems. The simulations are executed by a simulated annealing-based algorithm with a time-dependent cooling schedule. The neighbourhood relation is determined by the pull-move set. The results provide experimental evidence that the maximum depth D of local minima of the underlying energy landscape can be upper bounded by D < n(2/3). The local search procedure employs the stopping criterion (In/delta)(D/gamma) where m is an estimation of the average number of neighbouring conformations, gamma relates to the mean of non-zero differences of the objective function for neighbouring conformations, and 1-delta is the confidence that a minimum conformation has been found. The bound complies with the results obtained for the ten benchmark problems. (c) 2008 Elsevier Ltd. All rights reserved.

Ionic Liquid-Based Routes to Conversion or Reuse of Recycled Ammonium Perchlorate

New, potentially green, and efficient synthetic routes for the remediation and/or re-use of perchlorate-based energetic materials have been developed. Four simple organic imidazolium- and phosphonium-based perchlorate salts/ionic liquids have been synthesized by simple, inexpensive, and nonhazardous methods, using ammonium perchlorate as the perchlorate source. By appropriate choice of the cation, perchlorate can be incorporated into an ionic liquid which serves as its own electrolyte for the electrochemical reduction of the perchlorate anion, allowing for the regeneration of the chloride-based parent ionic liquid. The electrochemical degradation of the hazardous perchlorate ion and its conversion to harmless chloride during electrolysis was studied using IR and Cl-35 NMR spectroscopies.

A study of the biological effects of modulated 6 MV radiation fields

The delivery of spatially modulated radiation fields has been shown to impact on in vitro cell survival responses. To study the effect of modulated fields on cell survival, dose response curves were determined for human DU-145 prostate, T98G glioma tumour cells and normal primary AGO-1552 fibroblast cells exposed to modulated and non-modulated field configurations delivered using a 6 MV Linac with multi-leaf collimator. When exposed to uniform fields delivered as a non-modulated or modulated configuration, no significant differences in survival were observed with the exception of DU-145 cells at a dose of 8 Gy (p = 0.024). Survival responses were determined for exposure to non-uniform-modulated beams in DU-145 and T98G and showed no deviation from the survival response observed following uniform non-modulated exposures. The results of these experiments indicate no major deviation in response to modulated fields compared to uniform exposures.

On the dissolution of non-metallic solid elements (sulfur, selenium, tellurium and phosphorus) in ionic liquids

Ionic liquids are shown to be good solvents for elemental sulfur, selenium, phosphorus and tellurium, and can be designed to maximise the solubility of these elements. The presence of the [S-3](center dot-) radical anion in diluted solutions of sulfur in some ionic liquids has been confirmed, and is the origin of their intense blue colour (cf. lapis lazuli).