HPC Cloud-based simulation of hazardous chemicals
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- POC
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- HPC Cloud-based simulation of...
Lonza, a trusted supplier to Pharma&Biotech and Specialty Ingredients markets, uses distillation columns for thermodynamic properties calculations. Computer-based simulations offer predictive methods for chemical engineering processes, especially for hazardous substances, where physical testing may be prohibitive.
Start date: 01/07/2013
Duration in months: 18
Problem Description
An accurate calculation of thermodynamic properties at a given state point currently requires around 20 hours on a computer with 16 processing cores. In order to acquire enough data to determine the full set of physical properties, around 200 state points need to be evaluated. This means that even with exclusive access to small compute cluster, the calculation would take up to 4000 hours (close to six months). Access to an HPC system through a Cloud-based approach would therefore be very attractive because it would enable simulations to be made in a reasonable length of time.
Goals
Porting on new architecture
Challenges
The challenge of this case study was to take an existing third-party code for the determination of the physical properties of compounds, port it to an HPC-system and to demonstrate the accuracy and cost-effectiveness of such an approach.
Innovation results
A detailed molecular-simulation code has been implemented. Multiple simulations of state points can be initiated and the complete thermodynamic properties of a compound to be determined in a reasonable length of time: the calculation of a complete set of physical properties would take ~6 months on a 16-core cluster, the calculation time can be reduced to below 20 hours on an HPC system.
Business impact
For the design of a distillation column costing €1.5 million, the following cost calculation can be made: A given system requiring €100,000 to obtain all required physical properties through experimental measurements , would be expected to be developed by calculating the same physical properties by rigorous modelling, which would cost only approximately €13,600. The overall saving in the design process would add up to approximately €86,400.