System-agnostic prediction of pharmaceutical excipient miscibility via computing-as-a-service and experimental validation.

We applied computing-as-a-service to the unattended system-agnostic miscibility prediction of the pharmaceutical surfactants, Vitamin E TPGS and Tween 80, with Copovidone VA64 polymer at temperature relevant for the pharmaceutical hot melt extrusion process. The computations were performed in lieu of running exhaustive hot melt extrusion experiments to identify surfactant-polymer miscibility limits. The computing scheme involved a massively parallelized architecture for molecular dynamics and free energy perturbation from which binodal, spinodal, and mechanical mixture critical points were detected on molar Gibbs free energy profiles at 180 °C.

Three-dimensional computational fluid dynamics analysis of an electric submerged arc furnace.

A computational fluid dynamics (CFD) method is proposed to analyze the operation of a submerged electric arc furnace (SAF) used in ferronickel production. A three-dimensional mathematical model was used for the time-dependent solution of the fluid flow, heat transfer and electromagnetic phenomena. The slag's physical properties, which play a crucial role in the SAF operation, were previously determined using classical molecular dynamics simulations and empirical relationships.

Direct determination of amorphous number density from the reduced pair distribution function.

The inference of amorphous bulk density, while straightforward for nonporous, soluble materials, may present a formidable challenge in some of the most important classes of industrial applications, involving melts, porous solids, and non-soluble organic pharmaceuticals, with varied implications depending on the material's level of technological interest. Within nanotechnology and the life sciences in particular, accurate determination of amorphous true density is a frequent requirement and a regular puzzle, when, e.g.

Pragmatic analysis of the electric submerged arc furnace continuum.

A transient mathematical model was developed for the description of fluid flow, heat transfer and electromagnetic phenomena involved in the production of ferronickel in electric arc furnaces. The key operating variables considered were the thermal and electrical conductivity of the slag and the shape, immersion depth and applied electric potential of the electrodes. It was established that the principal stimuli of the velocities in the slag bath were the electric potential and immersion depth of the electrodes and the thermal and electrical conductivities of the slag.