TY - GEN A1 - Maas, Ulrich A1 - Nowak, Ulrich T1 - An adaptive method of lines for the simulation of complex laminar combustion processes N2 - For the simulation of one-dimensional flame configurations reliabl e numerical tools are needed which have to be both highly efficient (large num ber of parametric calculations) and at the same time accurate (in order t o avoid numerical errors). This can only be accomplished using fully adapt ive discretization techniques both in space and time together with a c ontrol of the discretization error. We present a method which accomplishes this task. It is based on a n adative MOL (method of lines) treatment. Space discretization is done by means of finite difference approxi mations on non-uniform grids. Time is discretized by the linearly-implicit Euler method. In order to control the discretization errors an extrapolation pro cedure is used in space and time. Results are presented for simple laser-induced ignition processes. The method, however, can be applied to other combustion processes, too. T3 - ZIB-Report - SC-96-56 Y1 - 1996 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-2665 ER - TY - GEN A1 - Dierkes, Thomas A1 - Wade, Moritz A1 - Nowak, Ulrich A1 - Röblitz, Susanna T1 - BioPARKIN - Biology-related Parameter Identification in Large Kinetic Networks N2 - Modelling, parameter identification, and simulation play an important rôle in Systems Biology. In recent years, various software packages have been established for scientific use in both licencing types, open source as well as commercial. Many of these codes are based on inefficient and mathematically outdated algorithms. By introducing the package BioPARKIN recently developed at ZIB, we want to improve this situation significantly. The development of the software BioPARKIN involves long standing mathematical ideas that, however, have not yet entered the field of Systems Biology, as well as new ideas and tools that are particularly important for the analysis of the dynamics of biological networks. BioPARKIN originates from the package PARKIN, written by P.Deuflhard and U.Nowak, that has been applied successfully for parameter identification in physical chemistry for many years. T3 - ZIB-Report - 11-15 KW - systems biology KW - ordinary differential equations KW - sensitivity analysis KW - parameter identification KW - affine invariant Gauss-Newton algorithm KW - numerical library KW - graphical user interface Y1 - 2011 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-12706 ER - TY - GEN A1 - Nowak, Ulrich A1 - Grah, Aleksander A1 - Schreier, Manfred T1 - Parameter Estimation and Accuracy Matching Strategies for 2-D Reactor Models N2 - The mathematical modeling of a special modular catalytic reactor kit leads to a system of partial differential equation in two space dimensions. As customary, this model contains unconfident physical parameters, which may be adapted to fit experimental data. To solve this nonlinear least squares problem we apply a damped Gauss-Newton method. A method of lines approach is used to evaluate the associated model equations. By an a priori spatial discretization a large DAE system is derived and integrated with an adaptive, linearly-implicit extrapolation method. For sensitivity evaluation we apply an internal numerical differentiation technique, which reuses linear algebra information from the model integration. In order not to interfere the control of the Gauss-Newton iteration these computations are done usually very accurately and, therefore, very costly. To overcome this difficulty, we discuss several accuracy adaptation strategies, e.g., a master-slave mode. Finally, we present some numerical experiments. T3 - ZIB-Report - 03-52 KW - parameter estimation KW - accuracy matching KW - method of lines KW - differential-algebraic systems KW - extrapolation methods KW - catalytic reactor models Y1 - 2004 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-7749 ER - TY - CHAP A1 - Ehrig, Rainald A1 - Nowak, Ulrich A1 - Oeverdieck, Lars A1 - Deuflhard, Peter ED - H.-J. Bungartz, F. T1 - Advanced Extrapolation Methods for Large Scale Differential Algebraic Problems T2 - High Performance Scientific and Engineering Computing Y1 - 1999 VL - 8 SP - 233 EP - 244 PB - Springer Verlag ER - TY - CHAP A1 - Ehrig, Rainald A1 - Nowak, Ulrich A1 - Deuflhard, Peter ED - Khoroshevsky, V. T1 - Massively Parallel Simulation in Chemical Engineering by Extrapolation Algorithms T2 - Procs. 16th International Workshop on Distributed Data Processing, Novosibirsk, Russia Y1 - 1998 SP - 1 EP - 6 ER - TY - CHAP A1 - Nowak, Ulrich A1 - Ehrig, Rainald A1 - Oeverdieck, Lars ED - Sloot, P. ED - Bubak, Marian ED - Hertzberger, B. T1 - Parallel Extrapolation Methods and Their Application in Chemical Engineering T2 - High-Performance Computing and Networking Y1 - 1998 VL - 1401 SP - 419 EP - 428 PB - Springer ER - TY - CHAP A1 - Nowak, Ulrich A1 - Pöhle, Uwe A1 - Roitzsch, Rainer ED - Mackens, W. ED - Rump, S. T1 - Eine graphische Oberfläche für numerische Programme T2 - Software Engineering im Scientific Computing Y1 - 1996 SP - 264 EP - 278 PB - Vieweg ER - TY - CHAP A1 - Nowak, Ulrich A1 - Pöhle, Uwe A1 - Roitzsch, Rainer A1 - Sukrow, B. ED - Mackens, W. ED - Rump, S. T1 - Formale Spezifikation des ZIB-GUI mit Hilfe von Graph-Grammatiken T2 - Software Engineering im Scientific Computing Y1 - 1996 SP - 290 EP - 296 PB - Vieweg ER - TY - CHAP A1 - Nowak, Ulrich A1 - Deuflhard, Peter T1 - Towards Parameter Identification for Large Chemical Reaction Systems T2 - Numerical Treatment of Inverse Problems in Differential and Integral Equations Y1 - 1983 VL - 2 SP - 13 EP - 26 PB - Boston: Birkhäuser ER - TY - JOUR A1 - Nowak, Ulrich A1 - Deuflhard, Peter T1 - Numerical Identification of Selected Rate Constants in Large Chemical Reaction Systems JF - Appl. Numer. Math. Y1 - 1985 VL - 1 SP - 59 EP - 75 ER -