Cloud-based molecular simulation for industrial chemical engineering applications

Cloud-based molecular simulation for industrial chemical engineering applications
Summary

The result of this Fortissimo experiment is the ability to simulate the thermo-physical properties of substances using cloud-based HPC systems. Such calculations have significant advantages compared to physical testing and may even calculate properties which it is not possible to assess in the laboratory. Typically, the chemical industry measures the required data experimentally. However, if they are needed for hazardous substances (explosive, toxic or mutagenic), the associated costs of physical testing may be prohibitive. In such cases, computer-based simulations are very attractive alternatives. To carry out such simulations, a large number of model runs are necessary requiring a very powerful computer. The main improvement to the industrial process is the increased flexibility the Cloud-based simulations bring and to the significant reduction in costs there use brings. Also the use of HPC-based simulation can take place much more quickly than physical measurements with the inherent advantages of faster time to market.

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