activity
20192023
most citedA smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing

80 citations · 279 across the 12 of their papers we have counts for

collaborators

12 papers

physics.chem-ph2023★ 8 cited

Understanding the language of molecules: Predicting pure component parameters for the PC-SAFT equation of state from SMILES

Benedikt Winter, Philipp Rehner, Timm Esper +2

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 pre…

quant-ph2023★ 8 cited

Integrating quantum and classical computing for multi-energy system optimization using Benders decomposition

Ludger Leenders, Martin Sollich, Christiane Reinert +1

During recent years, quantum computers have received increasing attention, primarily due to their ability to significantly increase computational performance for specific problems.…

math.OC2023

This is SpArta: Rigorous Optimization of Regionally Resolved Energy Systems by Spatial Aggregation and Decomposition

Christiane Reinert, Benedikt Nilges, Nils Baumgärtner +1

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 wi…

math.OC2022★ 8 cited

Where to Market Flexibility? Optimal Participation of Industrial Energy Systems in Balancing-Power, Day-Ahead, and Continuous Intraday Electricity Markets

Niklas Nolzen, Alissa Ganter, Nils Baumgärtner +2

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 throug…

physics.chem-ph2022★ 75 cited

SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficients

Benedikt Winter, Clemens Winter, Timm Esper +2

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…

physics.chem-ph2022★ 80 cited

A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing

Benedikt Winter, Clemens Winter, Johannes Schilling +1

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental…

math.OC2022★ 9 cited

Demand Response for Flat Nonlinear MIMO Processes using Dynamic Ramping Constraints

Florian Joseph Baader, Philipp Althaus, André Bardow +1

Volatile electricity prices make demand response (DR) attractive for processes that can modulate their production rate. However, if nonlinear dynamic processes must be scheduled si…

math.OC2021★ 13 cited

Simultaneous mixed-integer dynamic scheduling of processes and their energy systems

Florian Joseph Baader, André Bardow, Manuel Dahmen

Increasingly volatile electricity prices make simultaneous scheduling optimization desirable for production processes and their energy systems. Simultaneous scheduling needs to acc…

math.OC2021★ 8 cited

Dynamic Ramping for Demand Response of Processes and Energy Systems based on Exact Linearization

Florian Joseph Baader, Philipp Althaus, André Bardow +1

The increasing share of volatile renewable electricity production motivates demand response. Substantial potential for demand response is offered by flexible processes and their lo…

math.OC2021★ 3 cited

COMANDO: A Next-Generation Open-Source Framework for Energy Systems Optimization

Marco Langiu, David Yang Shu, Florian Joseph Baader +7

Existing open-source modeling frameworks dedicated to energy systems optimization typically utilize (mixed-integer) linear programming ((MI)LP) formulations, which lack modeling fr…

math.OC2020★ 67 cited

Extreme events in time series aggregation: A case study for optimal residential energy supply systems

Holger Teichgraeber, Constantin P. Lindenmeyer, Nils Baumgärtner +5

To account for volatile renewable energy supply, energy systems optimization problems require high temporal resolution. Many models use time-series clustering to find representativ…

math.OC2019

Flexible here-and-now decisions for two-stage multi-objective optimization: Method and application to energy system design selection

Dinah Elena Hollermann, Marc Goerigk, Dörthe Franzisca Hoffrogge +2

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 c…