TY - GEN A1 - Yueksel-Erguen, Inci A1 - Most, Dieter A1 - Wyrwoll, Lothar A1 - Schmitt, Carlo A1 - Zittel, Janina T1 - Modeling the transition of the multimodal pan-European energy system including an integrated analysis of electricity and gas transport N2 - The European energy system has been through a fundamental transformation since the Paris Agreement to reduce greenhouse gas emissions. The transition involves several energy-generating and consuming sectors emphasizing sector coupling. The increase in the share of renewable energy sources has revealed the need for flexibility in the electri city grid. Thus, holistic planning of pathways towards decarbonized energy systems also involves assessing the gas infrastructure to provide such a flexibility and support for the security of supply. In this paper, we propose a workflow to investigate such optimal energy transition pathways considering sector coupling. This workflow involves an integrated operational analysis of the electricity market, its transmission grid, and the gas grid in high spatio-temporal resolution. In a case study on a pan-European scale between 2020-2050, we show that carbon neutrality can be reached within feasible additional costs and in time. However, the manifestation of the potential pathways strongly depends on political and technological constraints. Sector coupling acts as an enabler of cross-border cooperation to achieve both, decarbonization and security of supply. T3 - ZIB-Report - 22-17 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-87774 SN - 1438-0064 ER - TY - GEN A1 - Turner, Mark A1 - Koch, Thorsten A1 - Serrano, Felipe A1 - Winkler, Michael T1 - Adaptive Cut Selection in Mixed-Integer Linear Programming N2 - Cut selection is a subroutine used in all modern mixed-integer linear programming solvers with the goal of selecting a subset of generated cuts that induce optimal solver performance. These solvers have millions of parameter combinations, and so are excellent candidates for parameter tuning. Cut selection scoring rules are usually weighted sums of different measurements, where the weights are parameters. We present a parametric family of mixed-integer linear programs together with infinitely many family-wide valid cuts. Some of these cuts can induce integer optimal solutions directly after being applied, while others fail to do so even if an infinite amount are applied. We show for a specific cut selection rule, that any finite grid search of the parameter space will always miss all parameter values, which select integer optimal inducing cuts in an infinite amount of our problems. We propose a variation on the design of existing graph convolutional neural networks, adapting them to learn cut selection rule parameters. We present a reinforcement learning framework for selecting cuts, and train our design using said framework over MIPLIB 2017. Our framework and design show that adaptive cut selection does substantially improve performance over a diverse set of instances, but that finding a single function describing such a rule is difficult. Code for reproducing all experiments is available at https://github.com/Opt-Mucca/Adaptive-Cutsel-MILP. T3 - ZIB-Report - 22-04 KW - cut selection KW - mixed-integer linear programming KW - reinforcement learning Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-86055 SN - 1438-0064 ER - TY - GEN A1 - Turner, Mark A1 - Berthold, Timo A1 - Besançon, Mathieu A1 - Koch, Thorsten T1 - Cutting Plane Selection with Analytic Centers and Multiregression N2 - Cutting planes are a crucial component of state-of-the-art mixed-integer programming solvers, with the choice of which subset of cuts to add being vital for solver performance. We propose new distance-based measures to qualify the value of a cut by quantifying the extent to which it separates relevant parts of the relaxed feasible set. For this purpose, we use the analytic centers of the relaxation polytope or of its optimal face, as well as alternative optimal solutions of the linear programming relaxation. We assess the impact of the choice of distance measure on root node performance and throughout the whole branch-and-bound tree, comparing our measures against those prevalent in the literature. Finally, by a multi-output regression, we predict the relative performance of each measure, using static features readily available before the separation process. Our results indicate that analytic center-based methods help to significantly reduce the number of branch-and-bound nodes needed to explore the search space and that our multiregression approach can further improve on any individual method. T3 - ZIB-Report - 22-28 KW - cut selection KW - anlalytic center KW - mixed-integer programming Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-89065 SN - 1438-0064 ER - TY - GEN A1 - Straube, Arthur A1 - Winkelmann, Stefanie A1 - Höfling, Felix T1 - Accurate reduced models for the pH oscillations in the urea-urease reaction confined to giant lipid vesicles N2 - Our theoretical study concerns an urea-urease-based pH oscillator confined to giant lipid vesicles. Under suitable conditions, differential transport of urea and hydrogen ion across the unilamellar vesicle membrane periodically resets the pH clock that switches the system from acid to basic, resulting in self-sustained oscillations. We analyse the structure of the limit cycle, which controls the dynamics for giant vesicles and dominates the strongly stochastic oscillations in small vesicles of submicrometer size. To this end, we derive reduced models, amenable to analytic treatments, and show that the accuracy of predictions, including the period of oscillations, is highly sensitive to the choice of the reduction scheme. In particular, we suggest an accurate two-variable model and show its equivalence to a three-variable model that admits an interpretation in terms of a chemical reaction network. The accurate description of a single pH oscillator appears crucial for rationalizing experiments and understanding communication of vesicles and synchronization of rhythms. T3 - ZIB-Report - 22-21 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-88179 SN - 1438-0064 ER - TY - GEN A1 - Schütte, Christof A1 - Klus, Stefan A1 - Hartmann, Carsten T1 - Overcoming the Timescale Barrier in Molecular Dynamics: Transfer Operators, Variational Principles, and Machine Learning N2 - One of the main challenges in molecular dynamics is overcoming the “timescale barrier”, a phrase used to describe that in many realistic molecular systems, biologically important rare transitions occur on timescales that are not accessible to direct numerical simulation, not even on the largest or specifically dedicated supercomputers. This article discusses how to circumvent the timescale barrier by a collection of transfer operator-based techniques that have emerged from dynamical systems theory, numerical mathematics, and machine learning over the last two decades. We will focus on how transfer operators can be used to approximate the dynamical behavior on long timescales, review the introduction of this approach into molecular dynamics, and outline the respective theory as well as the algorithmic development from the early numerics-based methods, via variational reformulations, to modern data-based techniques utilizing and improving concepts from machine learning. Furthermore, its relation to rare event simulation techniques will be explained, revealing a broad equivalence of variational principles for long-time quantities in MD. The article will mainly take a mathematical perspective and will leave the application to real-world molecular systems to the more than 1000 research articles already written on this subject. T3 - ZIB-Report - 22-25 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-88637 SN - 1438-0064 ER - TY - GEN A1 - Rehfeldt, Daniel A1 - Koch, Thorsten A1 - Shinano, Yuji T1 - Faster exact solution of sparse MaxCut and QUBO problems T3 - ZIB-Report - 22-02 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-85715 SN - 1438-0064 ER - TY - GEN A1 - Rehfeldt, Daniel A1 - Fujisawa, Katsuki A1 - Koch, Thorsten A1 - Nakao, Masahiro A1 - Shinano, Yuji T1 - Computing single-source shortest paths on graphs with over 8 trillion edges N2 - This paper introduces an implementation for solving the single-source shortest path problem on distributed-memory machines. It is tailored to power-law graphs and scales to trillions of edges. The new implementation reached 2nd and 10th place in the latest Graph500 benchmark in June 2022 and handled the largest and second-largest graphs among all participants. T3 - ZIB-Report - 22-22 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-88180 SN - 1438-0064 ER - TY - GEN A1 - Petkovic, Milena A1 - Zakiyeva, Nazgul T1 - Mathematical Optimization for Analyzing and Forecasting Nonlinear Network Time Series N2 - This work presents an innovative short to mid-term forecasting model that analyzes nonlinear complex spatial and temporal dynamics in energy networks under demand and supply balance constraints using Network Nonlinear Time Series (TS) and Mathematical Programming (MP) approach. We address three challenges simultaneously, namely, the adjacency matrix is unknown; the total amount in the network has to be balanced; dependence is unnecessarily linear. We use a nonparametric approach to handle the nonlinearity and estimate the adjacency matrix under the sparsity assumption. The estimation is conducted with the Mathematical Optimisation method. We illustrate the accuracy and effectiveness of the model on the example of the natural gas transmission network of one of the largest transmission system operators (TSOs) in Germany, Open Grid Europe. The obtained results show that, especially for shorter forecasting horizons, the proposed method outperforms all considered benchmark models, improving the average nMAPE for 5.1% and average RMSE for 79.6% compared to the second-best model. The model is capable of capturing the nonlinear dependencies in the complex spatial-temporal network dynamics and benefits from both sparsity assumption and the demand and supply balance constraint. T3 - ZIB-Report - 22-19 KW - nonlinear time series KW - mathematical optimization KW - energy networks Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-88037 SN - 1438-0064 ER - TY - GEN A1 - Pedersen, Jaap A1 - Le, Thi Thai A1 - Koch, Thorsten A1 - Zittel, Janina T1 - Optimal discrete pipe sizing for tree-shaped CO2 networks N2 - While energy-intensive industries like the steel industry plan to switch to renewable energy sources, other industries, such as the cement industry, have to rely on carbon capture storage and utilization technologies to reduce the inevitable carbon dioxide (CO2) emissions of their production processes. In this context, we investigate the problem of finding optimal pipeline diameters from a discrete set of diameters for a tree-shaped network transporting captured CO2 from multiple sources to a single sink. The general problem of optimizing arc capacities in potential-based fluid networks is a challenging mixed-integer nonlinear program. Additionally, the behaviour of CO2 is highly sensitive and nonlinear regarding temperature and pressure changes. We propose an iterative algorithm splitting the problem into two parts: a) the pipe-sizing problem under a fixed supply scenario and temperature distribution and b) the thermophysical modelling including mixing effects, the Joule-Thomson effect, and heat exchange with the surrounding environment. We show the effectiveness of our approach by applying our algorithm to a real-world network planning problem for a CO2 network in Western Germany. T3 - ZIB-Report - 22-15 KW - CO2 Transport KW - Network Design KW - Pipeline Sizing Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-87574 SN - 1438-0064 ER - TY - GEN A1 - Nava-Yazdani, Esfandiar A1 - Hanik, Martin A1 - Ambellan, Felix A1 - von Tycowicz, Christoph T1 - On Gradient Formulas in an Algorithm for the Logarithm of the Sasaki Metric N2 - The Sasaki metric is the canonical metric on the tangent bundle TM of a Riemannian manifold M. It is highly useful for data analysis in TM (e.g., when one is interested in the statistics of a set of geodesics in M). To this end, computing the Riemannian logarithm is often necessary, and an iterative algorithm was proposed by Muralidharan and Fletcher. In this note, we derive approximation formulas of the energy gradients in their algorithm that we use with success. T3 - ZIB-Report - 22-12 Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-87174 SN - 1438-0064 ER -