Simulation study of wave propagation instabilities for the combustion synthesis of transition metals aluminides

Article Abstract:

The propagation instabilities in self-propagating high-temperature synthesis (SHS) of transition metal aluminides are studied using a computer simulation approach. The results are presented for the SHS of NiAl, CoAl, TiAl and NbA[l.sub.3] with particular emphasis made with respect to the influence of process variables and system parameters on the onset of propagation instabilities, in relation to the physicochemical processes taking place during the propagation of the combustion front.

Science & research, Research, Transition metals, Atomic properties, High temperature chemistry

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Computer simulation of protein adsorption to a material surface in aqueous solution: Biomaterials modeling of ternary system

Article Abstract:

Standardized computer modeling software was used to simulate protein adsorption to a materials surface in water. Molecular dynamics and local minimization were employed to simulate a multicomponent system in which a hydrated protein, bovine pancreatic trypsin inhibitor (BPTI), encounters an MgO surface in pure water.

Analysis, Proteins, Adsorption, Aqueous solution reactions

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Phase diagrams and sublimation enthalpies of model C(sub n>=60) fullerences: a comparative study by computer simulation

Article Abstract:

A comparative study of the phase diagrams and enthalpies of sublimation of four model Cn fullerenes carried out by computer simulation is presented. It was found that the liquid pockets for the studied fullerenes extend over ~450K and no liquid supercooling was observed.

Carbon compounds, Fullerenes, Sublimation (Physics)

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