Grid Workflows for Molecular Simulations in Chemical Industry

Abstract

Today, molecular simulation is a very important technique not only for fundamental research in the science, but also for chemical engineering and chemical industry. Sometimes it is the most efficient or even the only way to obtain useful estimates for parameters and behaviour needed to do traditional chemical engineering process development and design. In order to elaborate appropriate molecular models, one has to carry out extensive parameter studies for workflows, consisting of multiple different operations. This paper discusses a number of aspects of using grid computing methods in support of molecular simulations, with examples drawn from the vapour-liquid equilibria simulations, concerns the GridSFEA software tools development, designed to facilitate the execution, monitoring, and management of such simulations in computational grids, and presents an integrated scientific workflow solution aiming at automating parameter studies for the fast elaboration of molecular models.