Search Results for "chemical process"

...The engine is hidden entirely behind C++ classes, so that no OpenCL knowledge is required from application programmers. ASL can be utilized to model various coupled physical and chemical phenomena and employed in a multitude of fields: computational fluid dynamics, virtual sensing, industrial process data validation and reconciliation, image-guided surgery, computer-aided engineering, high-performance scientific computing, etc..

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach is general and the definition of PIV only requires to specify the range of interatomic distances that is relevant for the process under study. ...