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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering (2003)
Board on Chemical Sciences and Technology (BCST)

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering

Off-line analysis, controller design, and optimization are now performed in the area of dynamics. The largest dynamic simulation has been about 100,000 differential algebraic equations (DAEs) for analysis of control systems. Simulations formulated with process models having over 10,000 DAEs are considered frequently. Also, detailed training simulators have models with over 10,000 DAEs. On-line model predictive control (MPC) and nonlinear MPC using first-principle models are seeing a number of industrial applications, particularly in polymeric reactions and processes. At this point, systems with over 100 DAEs have been implemented for on-line dynamic optimization and control.

While the developments described above are currently implemented and available, significant remaining issues are being investigated to further improve the capability of process simulators. One example is the use of object-oriented approaches to integrating models from different sources and vendors in a single simulation. Another challenge is combining partial differential equation models with DAE and algebraic process models, which will require parallel computations to solve models with millions of variables. Finally, nonlinear optimization algorithms are needed that can handle very large models as well as discrete variables for performing topology optimization in process flow sheets.

To tackle these problems successfully, new concepts will be required for developing systematic modeling techniques that can describe parts of the chemical supply chain at different levels of abstraction. A specific example is the integration of molecular thermodynamics in process simulation computations. This would fulfill the objective of predicting the properties of new chemical products when designing a new manufacturing plant. However, such computations remain unachievable at the present time and probably will remain so for the next decade. The challenge is how to abstract the details and description of a complex system into a reduced dimensional space.

Another important aspect in the modeling and optimization of the chemical supply chain is the description of the dynamics of the information and material flow through the chain. This will require a better understanding of the integration of R&D, process design, process operation, and business logistics. The challenge will be to develop quantitative models that can be used to better coordinate and optimize the chemical enterprise. Progress will be facilitated by new advances in information technology, particularly through advances in the Internet and by new methods and mathematical concepts. Advances in computer technology will play a central role. Fulfilling the goal of effectively integrating the various functions

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