Cloud-based molecular simulation for industrial chemical engineering applications

FORTISSIMO

The design and optimization of manufacturing processes in the chemical industry requires a large set of thermodynamic property data. Experimental data generation, however, can be an expensive endeavour, particularly for hazardous fluids that are explosive, toxic or mutagenic. In such cases, molecular dynamics or Monte Carlo simulations on the basis of optimized force fields are very attractive alternative routes. Such simulation results are usable to develop equations of state allowing for inter- and extrapolation. Molecular simulations are generally carried out on single mainframes and are as such subject to hardware and work load constraints. Within this EU coordinated project “FORTISSIMO” a cloud based simulation approach is investigated. The user specifies the simulation details via a web interface and the system distributes the simulation to all participating supercomputers in the cloud. This web-interface based approach does not only allow for a more efficient use of available resources but will also simplify access for potential industry-based users and therefore make molecular simulations accessible to a broader audience.