Static and dynamic simulation in process engineering

Application oriented research topic of WIAS

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This topic is currently not treated at the WIAS.

Static and dynamic process simulation has become an indispensable tool for design, analysis, and operation of complex plants in the process engineering industry. For the dynamic process simulation of complex, highly interconnected plants, initial value problems for large-scale systems of differential and algebraic equations (DAEs) have to be solved.

The simulation concept developed at WIAS is based on divide-and-conquer techniques and exploits the hierarchical, modular structure of large-scale process models for their simulation on parallel computers. For this purpose, a plant is considered as a network of connected process units.

In an equation-based flowsheet technique, a parameter-dependent mathematical model describing the unit operations is assigned to each unit type. Then, the units are connected, e.g. by mass and energy streams. According to the units, the corresponding system of DAEs is structured into subsystems and can be appropriately partioned into blocks.

For solving this block-partitioned system of DAEs, it is extended in such a way that the blocks can be treated almost concurrently. Within this approach, efficiently parallelizable block-structured Newton-type methods are used to get a widely applicable parallel approach, covering 'exact' methods as well as relaxation techniques. An adopted direct solver is used for the repeated solution of the arising linear systems with sparse, unsymmetric coefficient matrices.

The simulation approach uses a specific compiler to generate an hierarchically structured data interface for the solver. This compiler analyses the process description file, written with the high-level modeling language MLBOP, and generates appropriate FORTRAN routines for function and Jacobian evaluations.

Highlights

The simulation concept has been implemented in the Block Oriented Process Simulator BOP. Currently, BOP provides simulation modes and add-ons for

steady state simulation
transient simulation
Monte Carlo simulation
correction-curve simulation
stochastic and deterministic optimization
paramter calibration

While BOP provides an own graphical user interface (GUI), it may also run under a specific GUI of the applying industrial enterprise.

The simulator BOP has been successfully used in various industrial applications, e.g. in chemical process simulation of distillation plants (Bayer AG), in the simulation of oxygen sensors (Bosch GmbH), and in the simulation of heavy duty gas turbines (ALSTOM Power Ltd).

Since more than fifteen years, BOP is licensed to ALSTOM Power Ltd, now General Electric (Switzerland) GmbH, where it is used for a wide range of simulation tasks in the process engineering of industrial gas turbines. Currently, BOP is licensed to Ansaldo Energia S.p.A. (Italy).

Publications

Articles in Refereed Journals

E.K.Y. Yapp, R.I.A. Patterson, J. Akroyd, S. Mosbach, E.M. Adkins, J.H. Miller, M. Kraft, Numerical simulation and parametric sensitivity study of optical band gap in a laminar co-flow ethylene diffusion flame, Combustion and Flame, 167 (2016), pp. 320--334.
J. Pellerin, G. Caumon, Ch. Julio, P. Mejia-Herrera, A. Botella, Elements for measuring the complexity of 3D structural models: Connectivity and geometry, Computer & Geosciences, 76 (2015), pp. 130--140.
P. Collon-Drouaillet, W.S.-L. Steckiewicz-Laurent, J. Pellerin, G. Laurent, G. Caumon, G. Reichart, L. Vaute, 3D geomodelling combining implicit surfaces and Voronoi-based remeshing: A case study in the Lorraine coal basin, Computer & Geosciences, 77 (2015), pp. 29--43.
M. Liero, Passing from bulk to bulk/surface evolution in the Allen--Cahn equation, NoDEA. Nonlinear Differential Equations and Applications, 20 (2013), pp. 919--942.
Abstract
In this paper we formulate a boundary layer approximation for an Allen-Cahn-type equation involving a small parameter $eps$. Here, $eps$ is related to the thickness of the boundary layer and we are interested in the limit when $eps$ tends to 0 in order to derive nontrivial boundary conditions. The evolution of the system is written as an energy balance formulation of the L^2-gradient flow with the corresponding Allen-Cahn energy functional. By transforming the boundary layer to a fixed domain we show the convergence of the solutions to a solution of a limit system. This is done by using concepts related to Gamma- and Mosco convergence. By considering different scalings in the boundary layer we obtain different boundary conditions.

Contributions to Collected Editions

M. Arias Chao, D.S. Lilley, P. Mathé, V. Schlosshauer, Calibration and uncertainty quantification of gas turbines performance models, in: ASME Turbo Expo 2015: Turbine Technical Conference and Exposition, Volume 7A: Structures and Dynamics, ASME and Alstom Technologie AG, 2015, pp. V07AT29A001--V07AT29A012.
J. Borchardt, D. Horn, The process simulator BOP, in: Chemical Engineering Transactions, S. Pierucci, ed., 6, AIDIC, Milano, 2005, pp. 251--256.

Talks, Poster

N. Alia, V. John, Optimal control of ladle stirring, 1st Leibniz MMS Mini Workshop on CFD & GFD, WIAS Berlin, September 8 - 9, 2016.
R.I.A. Patterson, Monte Carlo simulation of soot, King Abdullah University of Science and Technology (KAUST), Clean Combustion Research Center, Thuwal, Saudi Arabia, January 11, 2016.
R.I.A. Patterson, Population balance simulation, University of Cambridge, Department for Chemical Engineering and Biotechnology, UK, May 5, 2016.
R.I.A. Patterson, Simulations of flame generated particles, Advances in Uncertainty Quantification Methods, Algorithms and Applications (UQAW 2016), January 5 - 10, 2016, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia, January 5, 2016.
H. Mai, Likelihood Inference for SDEs with jumps, Statistics for Stochastic Differential Equations, October 16 - 22, 2011, Forschungszentrum Oberwolfach (MFO), October 18, 2011.
K. Gärtner, Charge explosion simulations, 7th Meeting of the Detector Advisory Committee for the European XFEL, European XDAC, Hamburg, May 26, 2010.
K. Gärtner, Plasma effects --- Status of simulations (10'), 8th Meeting of the Detector Advisory Committee for the European XFEL, European XDAC, Hamburg, November 15, 2010.
J. Borchardt, The block oriented process simulator BOP, The Seventh Italian Conference on Chemical and Process Engineering (ICheaP-7), May 15 - 18, 2005, Giardini di Naxos, Italy, May 18, 2005.
J. Borchardt, F. Grund, D. Horn, Block-Orientierter Prozesssimulator BOP, ACHEMA 2003, Frankfurt am Main, May 19 - 24, 2003.
J. Borchardt, Solution of linear systems with sparse matrices and its application within the process simulator BOP, 5th International Congress on Industrial and Applied Mathematics (ICIAM 2003), July 7 - 11, 2003, Sydney, Australia, July 8, 2003.
J. Borchardt, Prozess-Simulation auf Parallelrechnern mit dem Simulator BOP, 23. Norddeutsches Kolloquium über Angewandte Analysis und Numerische Mathematik, May 31 - June 1, 2002, Universität Bremen, June 1, 2002.