Model based optimum

design of experiments
Executive summary
New methods and software for model based optimum
design of experiments and their application in industry
open up the potential of gaining more information about
processes and significantly improving models at drastically lower experimental cost.

Challenge overview
In chemical industry there is a high demand for the
understanding and for quantitative simulations of
dynamic chemical processes and for the scale-up of
processes. This requires the description of processes
by validated models based on physical and chemical
laws of nature. The interdisciplinary cooperation in the
field of Scientific Computing presented here brings
together two partners with different profiles: BASF deals
with real-world problems, describes them by
mathematical models and has demand of state-of-theart numerical tools. Heidelberg University is researching
on application-driven development of mathematical
methods and software tools.

Implementation of the initiative

The collaboration has started 1996 as a Dechema
initiative funded by the German Federal Ministry of
Education and Research. Currently, a Junior Research
Group at Heidelberg University is funded by BASF.

The problem
The standard approach of statistical design of experiments is insufficient for highly nonlinear dynamic
processes, e.g. reaction kinetics, catalysis, thermodynamics, separation processes. Appropriate is the
description of the processes by nonlinear differential
equation systems. Such models have to be calibrated
from experimental data. The main question in model
based optimum design of experiments is: What experiments should be performed to obtain a fast and reliable
calibration? This results in optimization of layout, setup,
operation, selection of measurement devices, sampling
subject to restrictions to cost, safety, time, model
validity. Highly nonlinear non-standard mixed-integer
optimal control problems with state and control
constraints have to be solved.

Results
A new mathematical methodology for the treatment of
problems of model based optimum design of experiments has been developed. It comprises:
the description of processes by nonlinear differential
equation models,
parameter estimation including statistical analysis,
the formulation of intricate non-standard nonlinear
optimal control problems,
tailored methods for the numerical solution,
the implementation in the software package VPLAN,

Example: Experiment, modeling, simulation of heat transport.

the demonstration of efficiency by treating

benchmark problems,
the application to practical problems in industry.
The new methods are now routinely used by 4 staff
members at BASF.

Achievements
The application of model based optimum design of
experiments yields information about processes much
more reliable, much faster and at significantly lower
cost than other (trial-and-error or black-box)
approaches. Quantitative information from the simulation of processes can be improved drastically. Due to
BASF, up to 80% of the experimental effort can be
saved. Validated models allow scale-up of process
simulations from laboratory to production plant scale
and from short term experiments to long time behavior.

Lessons learned and replicability

The results of the collaboration give rise to new
mathematical challenges, e.g. the optimum design of
experiments with robustification, in real-time, for
spatially distributed processes. Further application fields
for the methodology are mechanics and bio-mechanics,
systems biology and life sciences, chemical and
mechanical engineering. As an ongoing cooperation,
BASF is investing in further university research.

Contact point at university

Prof. Dr. Dr. h.c. H. G. Bock,
Dr. J. P. Schlder, Dr. S. Krkel
Interdisciplinary Center for
Scientific Computing (IWR)
Heidelberg University
Im Neuenheimer Feld 368
69120 Heidelberg, Germany
expdesign@uni-hd.de
expdesign.uni-hd.de

Contact point in the company

Dr. Anna Schreieck
Scientific Computing
GVC/S - B009
BASF SE
67056 Ludwigshafen, Germany
anna.schreieck@basf.com
www.basf.com