(109a) Fundamental Insights in Industrial Chemical & Engineering Using Modeling & Simulation

Modern industrial chemical activities, i.e. discovery, development, management, design, scale-up, and manufacture, depend on computational technologies. Critical examples include process modeling and simulation, optimization of operations, and process control. More and more, the information supporting these tools comes from fundamental computations, e.g. computational fluid dynamics and molecular simulation. Modeling is useful because it complements data that cannot be obtained by experiment directly or easily. Moreover, many companies have successful efforts to accelerate the development of new and/ or better materials using an integrated blend of molecular modeling, simulation, and experimental techniques. This powerful scientific combination is proven capable of accurately predicting the physical, material, and performance properties of both established and new materials and processes.
This talk discusses how chemistry, micro-kinetic, and computational fluid dynamics modeling and simulation assisted the design, pilot, and production phases of a process and apparatus that removes tar from syngas of a breakthrough gasification and fermentation technology for conversion of biomass waste. This work lead to U.S. Patent 8,894,885 and a commercial-scale plant having an annual output of eight million gallons (24kta) of cellulosic ethanol and six megawatts of renewable power (Indian River BioEnergy Center). Key points are highlighted using examples from the chemical industry and the promise of industrial data analytics as a technical business tool is addressed.