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Modeling and Simulation: From Field-Tests to Computer Models

| Editor: Matthias Back

Examples of the many commercial molecular modelling packages for life sciences are the Biologics Suite (Schrödinger, Japan) and Lead Finder (Molecular Technologies, Russia). Open source software includes Delphi (USA) and Ascalaph (Russia/Sweden). For engineers, one example of a chemical simulation package is Chemkin/Chemkin-Pro (Reaction Design, USA), which is aimed at combustion processes and especially engines.

Accelrys (USA; a subsidiary of French 3-D systems specialist Dassault Systèmes) offers Materials Studio for studying catalysts, polymers, metals and electrical materials, alongside software for chemistry and the life sciences. According to Accelrys, simulation has allowed some customers to cut the number of experiments needed to launch a new product by 90%.

From Quantun Calculation to Multiscale-Models

Though modelling at quantum or atomic level is often important in its own right, developers are often more concerned with bulk properties or the challenges of manufacturing new materials — especially in materials research. As a result there is growing interest in multi-scale modelling, which seeks to combine knowledge at quantum, atomic, intermediate and bulk or continuum levels.

Academic work on multi-scale mod- elling is underway at institutions including the universities of Manchester and Oxford (UK), the University of Basel (Switzerland) and the Fraunhofer Ernst-Mach-Institut (Freiburg, Germany). The design and manufacture of materials and physical products via multi-scale modelling is also known as integrated computational materials engineering (ICME).

Computational Fluid Dynamics

At the opposite end of the size scale from molecular modelling, computational fluid dynamics (CFD) uses equations describing turbulence and heat transfer in bulk fluids to model engineering problems with fluid flow. Applications include aerodynamics, complex flows in reactors and packed beds, dryers and heaters, and combustion processes, including explosions. 20 years ago the first commercial CFD programs were time-consuming to set up and took days or weeks to solve practical problems. As a result, CFD was used only to confirm final designs or as a troubleshooting measure. Today, software advances and affordable HPC allow CFD to provide useful input much earlier in the design process, and to optimize designs via repeated simulations, with minimal input from engineers.

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