@misc{ArnoldBertholdHeinzetal., author = {Arnold, Thomas and Berthold, Timo and Heinz, Stefan and Vigerske, Stefan and Henrion, Ren{\´e} and Gr{\"o}tschel, Martin and Koch, Thorsten and Tischendorf, Caren and R{\"o}misch, Werner}, title = {A Jack of all Trades? Solving stochastic mixed-integer nonlinear constraint programs}, series = {MATHEON - Mathematics for Key Technologies}, volume = {1}, journal = {MATHEON - Mathematics for Key Technologies}, editor = {Deuflhard, Peter and Gr{\"o}tschel, Martin and H{\"o}mberg, Dietmar and Horst, Ulrich and Kramer, J{\"u}rg and Mehrmann, Volker and Polthier, Konrad and Schmidt, Frank and Sch{\"u}tte, Christof and Skutella, Martin and Sprekels, J{\"u}rgen}, publisher = {European Mathematical Society}, doi = {10.4171/137}, pages = {135 -- 146}, abstract = {Natural gas is one of the most important energy sources in Germany and Europe. In recent years, political regulations have led to a strict separation of gas trading and gas transport, thereby assigning a central role in energy politics to the transportation and distribution of gas. These newly imposed political requirements influenced the technical processes of gas transport in such a way that the complex task of planning and operating gas networks has become even more intricate. Mathematically, the combination of discrete decisions on the configuration of a gas transport network, the nonlinear equations describing the physics of gas, and the uncertainty in demand and supply yield large-scale and highly complex stochastic mixed-integer nonlinear optimization problems. The Matheon project "Optimization of Gas Transport" takes the key role of making available the necessary core technology to solve the mathematical optimization problems which model the topology planning and the operation of gas networks. An important aspect of the academic impact is the free availability of our framework. As a result of several years of research and development, it is now possible to download a complete state-of-the-art framework for mixed-integer linear and nonlinear programming in source code at http://scip.zib.de}, language = {en} } @misc{ArnoldBertholdHeinzetal., author = {Arnold, Thomas and Berthold, Timo and Heinz, Stefan and Vigerske, Stefan and Henrion, Ren{\´e} and Gr{\"o}tschel, Martin and Koch, Thorsten and Tischendorf, Caren and R{\"o}misch, Werner}, title = {A Jack of all Trades? Solving stochastic mixed-integer nonlinear constraint programs}, issn = {1438-0064}, doi = {10.4171/137}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-49947}, abstract = {Natural gas is one of the most important energy sources in Germany and Europe. In recent years, political regulations have led to a strict separation of gas trading and gas transport, thereby assigning a central role in energy politics to the transportation and distribution of gas. These newly imposed political requirements influenced the technical processes of gas transport in such a way that the complex task of planning and operating gas networks has become even more intricate. Mathematically, the combination of discrete decisions on the configuration of a gas transport network, the nonlinear equations describing the physics of gas, and the uncertainty in demand and supply yield large-scale and highly complex stochastic mixed-integer nonlinear optimization problems. The Matheon project "Optimization of Gas Transport" takes the key role of making available the necessary core technology to solve the mathematical optimization problems which model the topology planning and the operation of gas networks. An important aspect of the academic impact is the free availability of our framework. As a result of several years of research and development, it is now possible to download a complete state-of-the-art framework for mixed-integer linear and nonlinear programming in source code at http://scip.zib.de}, language = {en} } @article{PfetschFuegenschuhGeissleretal., author = {Pfetsch, Marc and F{\"u}genschuh, Armin and Geißler, Bj{\"o}rn and Geißler, Nina and Gollmer, Ralf and Hiller, Benjamin and Humpola, Jesco and Koch, Thorsten and Lehmann, Thomas and Martin, Alexander and Morsi, Antonio and R{\"o}vekamp, Jessica and Schewe, Lars and Schmidt, Martin and Schultz, R{\"u}diger and Schwarz, Robert and Schweiger, Jonas and Stangl, Claudia and Steinbach, Marc and Vigerske, Stefan and Willert, Bernhard}, title = {Validation of Nominations in Gas Network Optimization: Models, Methods, and Solutions}, series = {Optimization Methods and Software}, journal = {Optimization Methods and Software}, publisher = {Taylor \& Francis}, doi = {10.1080/10556788.2014.888426}, abstract = {In this article we investigate methods to solve a fundamental task in gas transportation, namely the validation of nomination problem: Given a gas transmission network consisting of passive pipelines and active, controllable elements and given an amount of gas at every entry and exit point of the network, find operational settings for all active elements such that there exists a network state meeting all physical, technical, and legal constraints. We describe a two-stage approach to solve the resulting complex and numerically difficult feasibility problem. The first phase consists of four distinct algorithms applying linear, and methods for complementarity constraints to compute possible settings for the discrete decisions. The second phase employs a precise continuous programming model of the gas network. Using this setup, we are able to compute high quality solutions to real-world industrial instances that are significantly larger than networks that have appeared in the mathematical programming literature before.}, language = {en} } @inproceedings{ShinanoAchterbergBertholdetal., author = {Shinano, Yuji and Achterberg, Tobias and Berthold, Timo and Heinz, Stefan and Koch, Thorsten and Winkler, Michael}, title = {Solving Hard MIPLIP2003 Problems with ParaSCIP on Supercomputers: An Update}, series = {IPDPSW'14 Proceedings of the 2014 IEEE, International Parallel \& Distributed Processing Symposium Workshops}, booktitle = {IPDPSW'14 Proceedings of the 2014 IEEE, International Parallel \& Distributed Processing Symposium Workshops}, editor = {IEEE,}, publisher = {IEEE Computer Society}, address = {Washington, DC, USA}, isbn = {978-1-4799-4117-9}, doi = {10.1109/IPDPSW.2014.174}, pages = {1552 -- 1561}, language = {en} } @article{AndraeMerkelDurmazetal., author = {Andrae, Karsten and Merkel, Stefan and Durmaz, Vedat and Fackeldey, Konstantin and K{\"o}ppen, Robert and Weber, Marcus and Koch, Matthias}, title = {Investigation of the Ergopeptide Epimerization Process}, series = {Computation}, volume = {2}, journal = {Computation}, number = {3}, doi = {10.3390/computation2030102}, pages = {102 -- 111}, abstract = {Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore, computational methods are used to understand this configurational preference. Standard quantum chemical methods can predict the favored configurations by using minimum energy calculations on the potential energy landscape. However, the explicit role of the solvent is not revealed by this type of methods. In order to better understand its influence, classical mechanical molecular simulations are applied. It appears from our research that "folding" the ergopeptide molecules into an intermediate state (between the S- and the R-configuration) is mechanically hindered for the preferred configurations.}, language = {en} }