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Uncertainties surrounding the energy transition often lead modelers to present large sets of scenarios that are challenging for policymakers to interpret and act upon. An alternative approach is to define a few qualitative storylines from stakeholder discussions, which can be affected by biases and infeasibilities. Leveraging decision trees, a popular machine-learning technique, we derive interpretable storylines from many quantitative scenarios and show how the key decisions in the energy transition are interlinked. Specifically, our results demonstrate that choosing a high deployment of renewables and sector coupling makes global decarbonization scenarios robust against uncertainties in climate sensitivity and demand. Also, the energy transition to a fossil-free Europe is primarily determined by choices on the roles of bioenergy, storage, and heat electrification. Our transferrable approach translates vast energy model results into a small set of critical decisions, guiding decision-makers in prioritizing the key factors that will shape the energy transition.

During recent years, quantum computers have received increasing attention, primarily due to their ability to significantly increase computational performance for specific problems. Computational performance could be improved for mathematical optimization by quantum annealers. This special type of quantum computer can solve quadratic unconstrained binary optimization problems. However, multi-energy systems optimization commonly involves integer and continuous decision variables. Due to their mixed-integer problem structure, quantum annealers cannot be directly used for multi-energy system optimization. To solve multi-energy system optimization problems, we present a hybrid Benders decomposition approach combining optimization on quantum and classical computers. In our approach, the quantum computer solves the master problem, which involves only the integer variables from the original energy system optimization problem. The subproblem includes the continuous variables and is solved by a classical computer. For better performance, we apply improvement techniques to the Benders decomposition. We test the approach on a case study to design a cost-optimal multi-energy system. While we provide a proof of concept that our Benders decomposition approach is applicable for the design of multi-energy systems, the computational time is still higher than for approaches using classical computers only. We therefore estimate the potential improvement of our approach to be expected for larger and fault-tolerant quantum computers.

A major bottleneck in developing sustainable processes and materials is a lack of property data. Recently, machine learning approaches have vastly improved previous methods for predicting molecular properties. However, these machine learning models are often not able to handle thermodynamic constraints adequately. In this work, we present a machine learning model based on natural language processing to predict pure-component parameters for the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state. The model is based on our previously proposed SMILES-to-Properties-Transformer (SPT). By incorporating PC-SAFT into the neural network architecture, the machine learning model is trained directly on experimental vapor pressure and liquid density data. Combining established physical modeling approaches with state-of-the-art machine learning methods enables high-accuracy predictions across a wide range of pressures and temperatures, while maintaining the physical meaning of PC-SAFT parameters. SPT-PCSAFT demonstrates exceptional prediction accuracy even for complex molecules with various functional groups, outperforming traditional group contribution methods by a factor of four in the mean average percentage deviation. Moreover, SPT-PCSAFT captures the behavior of stereoisomers without any special consideration. To facilitate the application of our model, we provide predicted PC-SAFT parameters of more than 13645 components, making PC-SAFT accessible to all researchers.

Energy systems with high shares of renewable energy are characterized by local variability and grid limitations. The synthesis of such energy systems, therefore, requires models with high spatial resolution. However, high spatial resolution increases the computational effort. Here, we present the SpArta method for rigorous optimization of regionally resolved energy systems by Spatial Aggregation and decomposition. SpArta significantly reduces computational effort while maintaining the full spatial resolution of sector-coupled energy systems. SpArta first reduces problem size by spatially aggregating the energy system using clustering. The aggregated problem is then relaxed and restricted to obtain a lower and an upper bound. The spatial resolution is iteratively increased until the difference between upper and lower bound satisfies a predefined optimality gap. Finally, each cluster of the aggregated problem is redesigned at full resolution. For this purpose, SpArta decomposes the original synthesis problem into subproblems for each cluster. Combining the redesigned cluster solutions yields an optimal feasible solution of the full-scale problem within a predefined optimality gap. SpArta thus optimizes large-scale energy systems rigorously with significant reductions in computational effort. We apply SpArta to a case study of the sector-coupled German energy system, reducing the computational time by a factor of 7.5, compared to the optimization of the same problem at full spatial resolution. As SpArta shows a linear increase in computational time with problem size, SpArta enables computing larger problems allowing to resolve energy system designs with improved accuracy.

The rising share of volatile renewable generation increases the demand for flexibility in the electricity grid. Flexible capacity can be offered by industrial energy systems through participation on either the continuous intraday, day-ahead, or balancing-power markets. Thus, industrial energy systems face the problem of where to market their flexible capacity. Here, we propose a method to integrate trading on the continuous intraday market into a multi-market optimization for flexible industrial energy systems. To estimate the intraday market revenues, we employ option-price theory. Subsequently, a multi-stage stochastic optimization determines an optimized bidding strategy and allocates the flexible capacity. The method is applied to a case study of a multi-energy system showing that coordinated bidding in all three considered markets reduces cost most. A sensitivity analysis for the intraday market volatility reveals changing market preferences, thus emphasizing the need for multi-market optimization. The proposed method provides a practical decision-support tool in short-term electricity and balancing-power markets., Comment: manuscript (25 pages, 9 figures, 2 tables)

The availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a small number of known molecules. This bottleneck has been the motivation behind the continuing development of predictive property models. For the property prediction of novel molecules, group contribution methods have been groundbreaking. In recent times, machine learning has joined the more established property prediction models. However, even with recent successes, the integration of physical constraints into machine learning models remains challenging. Physical constraints are vital to many thermodynamic properties, such as the Gibbs-Duhem relation, introducing an additional layer of complexity into the prediction. Here, we introduce SPT-NRTL, a machine learning model to predict thermodynamically consistent activity coefficients and provide NRTL parameters for easy use in process simulations. The results show that SPT-NRTL achieves higher accuracy than UNIFAC in the prediction of activity coefficients across all functional groups and is able to predict many vapor-liquid-equilibria with near experimental accuracy, as illustrated for the exemplary mixtures water/ethanol and chloroform/n-hexane. To ease the application of SPT-NRTL, NRTL-parameters of 100 000 000 mixtures are calculated with SPT-NRTL and provided online., Comment: NRTL parameters for 100 000 000 are currently hosted here: https://polybox.ethz.ch/index.php/s/unM7rbgj2FQPFdy

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches., Comment: Code available at: https://github.com/Bene94/SMILES2PropertiesTransformer; Data available at: https://polybox.ethz.ch/index.php/s/kyVOt3pwHW26PP4

Volatile electricity prices make demand response (DR) attractive for processes that can modulate their production rate. However, if nonlinear dynamic processes must be scheduled simultaneously with their local multi-energy system, the resulting scheduling optimization problems often cannot be solved in real time. For single-input single-output processes, the problem can be simplified without sacrificing feasibility by dynamic ramping constraints that define a derivative of the production rate as the ramping degree of freedom. In this work, we extend dynamic ramping constraints to flat multi-input multi-output processes by a coordinate transformation that gives the true nonlinear ramping limits. Approximating these ramping limits by piecewise affine functions gives a mixed-integer linear formulation that guarantees feasible operation. As a case study, dynamic ramping constraints are derived for a heated reactor-separator process that is subsequently scheduled simultaneously with its multi-energy system. The dynamic ramping formulation bridges the gap between rigorous process models and simplified process representations for real-time scheduling., Comment: manuscript (23 pages, 11 figures, 1 table), supporting information (10 pages, 3 figures, 5 tables)

Increasingly volatile electricity prices make simultaneous scheduling optimization desirable for production processes and their energy systems. Simultaneous scheduling needs to account for both process dynamics and binary on/off-decisions in the energy system leading to challenging mixed-integer dynamic optimization problems. We propose an efficient scheduling formulation consisting of three parts: a linear scale-bridging model for the closed-loop process output dynamics, a data-driven model for the process energy demand, and a mixed-integer linear model for the energy system. Process dynamics are discretized by collocation yielding a mixed-integer linear programming (MILP) formulation. We apply the scheduling method to three case studies: a multi-product reactor, a single-product reactor, and a single-product distillation column, demonstrating the applicability to multi-input multi-output processes. For the first two case studies, we can compare our approach to nonlinear optimization and capture 82 % and 95 % of the improvement. The MILP formulation achieves optimization runtimes sufficiently fast for real-time scheduling., Comment: 30 pages, 17 figures, 2 tables

The increasing share of volatile renewable electricity production motivates demand response. Substantial potential for demand response is offered by flexible processes and their local multi-energy supply systems. Simultaneous optimization of their schedules can exploit the demand response potential, but leads to numerically challenging problems for nonlinear dynamic processes. In this paper, we propose to capture process dynamics using dynamic ramping constraints. In contrast to traditional static ramping constraints, dynamic ramping constraints are a function of the process state and can capture high-order dynamics. We derive dynamic ramping constraints rigorously for the case of single-input single-output processes that are exactly input-state linearizable. The resulting scheduling problem can be efficiently solved as a mixed-integer linear program. In a case study, we study two flexible reactors and a multi-energy system. The proper representation of process dynamics by dynamic ramping allows for faster transitions compared to static ramping constraints and thus higher economic benefits of demand response. The proposed dynamic ramping approach is sufficiently fast for application in online optimization., Comment: manuscript (26 pages, 9 figures, 3 tables), supplement (2 pages)

Existing open-source modeling frameworks dedicated to energy systems optimization typically utilize (mixed-integer) linear programming ((MI)LP) formulations, which lack modeling freedom for technical system design and operation. We present COMANDO, an open-source Python package for component-oriented modeling and optimization for nonlinear design and operation of integrated energy systems. COMANDO allows to assemble system models from component models including nonlinear, dynamic and discrete characteristics. Based on a single system model, different deterministic and stochastic problem formulations can be obtained by varying objective function and underlying data, and by applying automatic or manual reformulations. The flexible open-source implementation allows for the integration of customized routines required to solve challenging problems, e.g., initialization, problem decomposition, or sequential solution strategies. We demonstrate features of COMANDO via case studies, including automated linearization, dynamic optimization, stochastic programming, and the use of nonlinear artificial neural networks as surrogate models in a reduced-space formulation for deterministic global optimization., Comment: 24 pages, 1 graphical abstract, 13 figures, 4 tables

To account for volatile renewable energy supply, energy systems optimization problems require high temporal resolution. Many models use time-series clustering to find representative periods to reduce the amount of time-series input data and make the optimization problem computationally tractable. However, clustering methods remove peaks and other extreme events, which are important to achieve robust system designs. We present a general decision framework to include extreme events in a set of representative periods. We introduce a method to find extreme periods based on the slack variables of the optimization problem itself. Our method is evaluated and benchmarked with other extreme period inclusion methods from the literature for a design and operations optimization problem: a residential energy supply system. Our method ensures feasibility over the full input data of the residential energy supply system although the design optimization is performed on the reduced data set. We show that using extreme periods as part of representative periods improves the accuracy of the optimization results by 3% to more than 75% depending on system constraints compared to results with clustering only, and thus reduces system cost and enhances system reliability.

The synthesis of energy systems is a two-stage optimization problem where design decisions have to be implemented here-and-now (first stage), while for the operation of installed components, we can wait-and-see (second stage). To identify a sustainable design, we need to account for both economical and environmental criteria leading to multi-objective optimization problems. However, multi-objective optimization leads not to one optimal design but to multiple Pareto-efficient design options in general. Thus, the decision maker usually has to decide manually which design should finally be implemented. In this paper, we propose the flexible here-and-now decision (flex-hand) approach for automatic identification of one single design for multi-objective optimization. The approach minimizes the distance of the Pareto front based on one fixed design to the Pareto front allowing multiple designs. Uncertainty regarding parameters of future operations can be easily included through a robust extension of the flex-hand approach. Results of a real-world case study show that the obtained design is highly flexible to adapt operation to the considered objective functions. Thus, the design provides an energy system with the ability to adapt to a changing focus in decision criteria, e. g., due to changing political aims., Comment: 20 pages, 9 figures