Integrated computer-aided molecular and process design: Green solvents for the hydroformylation of long-chain olefines

Keßler, Tobias; Kunde, Christian; Linke, Steffen; Sundmacher, Kai; Kienle, Achim

doi:10.1016/j.ces.2021.117243

Cited by 7 publications

(9 citation statements)

References 50 publications

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“…Also, these decomposition-based hierarchical approaches have been applied in conjunction with QC-based molecular descriptors to efficiently reduce the feasible space. For example, in the first stage of the work by Keßler et al [182], the sigma-moments are used to define a neighborhood of the reference solvent candidates. New molecules are generated satisfying structural feasibility and afterward, the sigma moments of the feasible molecules are calculated using GC-COSMO method.…”

Section: Stavrou Et Al [173]mentioning

confidence: 99%

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An Overview of Computer‐aided Molecular and Process Design

Iftakher

Monjur

Hasan

2023

Chemie Ingenieur Technik

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Identifying sustainable chemical processes often depends on the choice of enabling materials that directly influence the overall performance. Matching property targets while incorporating adequate process knowledge is essential for optimal material selection. Multi-scale decisions need to be taken simultaneously to determine the optimal process configurations, operating conditions, and material structures. Integrating molecular to process scale decisions within an equation-oriented optimization framework leads to large-scale mixed-integer nonlinear programs (MINLP). Over the years, several solution approaches have been suggested to tackle this issue. Here, the current state-of-the-art in the field of computer-aided molecular and process design (CAMPD) is discussed and key challenges and open questions are highlighted that may stimulate future research.

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Section: Stavrou Et Al [173]mentioning

confidence: 99%

“…For example, in the first stage of the work by Keßler et al. 182, the sigma‐moments are used to define a neighborhood of the reference solvent candidates. New molecules are generated satisfying structural feasibility and afterward, the sigma moments of the feasible molecules are calculated using GC‐COSMO method.…”

Section: Optimization Techniquesmentioning

confidence: 99%

An Overview of Computer‐aided Molecular and Process Design

Iftakher

Monjur

Hasan

2023

Chemie Ingenieur Technik

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“…Computer‐aided molecular design (CAMD) provides a promising route for systematically designing solvents fulfilling a set of target molecular properties or process performance indicators 4–6 . Taking advantage of modern molecular property models and process models, CAMD methods have been extensively used to design solvents for various applications such as absorption, 7,8 extraction, 9,10 reaction, 11–14 and extractive distillation 15,16 among others 17–19 . So far, the most commonly used approach for representing molecular structures in CAMD is to decompose solvents into functional groups 20 .…”

Section: Introductionmentioning

confidence: 99%

“…advantage of modern molecular property models and process models, CAMD methods have been extensively used to design solvents for various applications such as absorption, 7,8 extraction, 9,10 reaction, [11][12][13][14] and extractive distillation 15,16 among others. [17][18][19] So far, the most commonly used approach for representing molecular structures in CAMD is to decompose solvents into functional groups.…”

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confidence: 99%

Data‐driven integrated design of solvents and extractive distillation processes

Wang,

Zhou,

Sundmacher

2023

AIChE Journal

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As property and process models with many variables need to be considered, integrated computer‐aided molecular and process design (CAMPD) problems are computationally expensive. An efficient CAMPD approach is proposed for the simultaneous design of solvents and extractive distillation (ED) processes based on a data‐driven modeling strategy. First, artificial neural network (ANN)‐based process models are trained to replace the physical models conventionally used in CAMPD. Subsequently, optimization is performed to maximize process performance, through which optimal solvent properties and corresponding optimal process parameters are obtained. Then, real solvents approximating the optimal property values are identified from a large solvent database. Rigorous simulations of the ED process are performed to evaluate the performance of the optimal solvents and corresponding process parameters. Further economic evaluation (6.11% lower annual cost compared to the benchmark process) and chemical hazard assessment confirm that acetylacetone is a promising solvent for the ED separation of 1‐butene from 1,3‐butadiene.

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“…CAMPD methods modeling the whole process flowsheet typically simplify the molecular design scope by simplifying property prediction [32,33] or limiting the molecular design space to specific molecular groups [34][35][36][37][38][39][40][41][42]. These CAMPD methods rely on one or more group contribution (GC) methods for predicting thermodynamic properties of candidate molecules.…”

Section: Introductionmentioning

confidence: 99%

From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry

Fleitmann

Gertig

Scheffczyk

et al. 2022

Chemie Ingenieur Technik

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Solvents are key to many chemical and energy conversion processes. Solvents should be selected as part of process design, optimizing a process-level objective to account for the interactions between molecular properties and process performance. In this paper, we integrate the computer-aided molecular design of solvents with the design of heat-integrated processes for minimum utility demand. The process flowsheet is represented by thermodynamically accurate shortcut process models, encompassing the most common unit operations: extraction, distillation, absorption, and multiphase reaction. For each candidate solvent, we optimize the process considering heat integration and design solvents based on their process performance. All thermodynamic properties are predicted using quantum chemistry. The method is applied to two case studies: extraction-distillation and integrated carbon capture and utilization. In both studies, designed solvents improve process performance compared to literature benchmarks, where simpler heuristics lead to suboptimal choices. Thus, the results highlight the importance of integrating molecular and process design to achieve maximum process performance.

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Integrated computer-aided molecular and process design: Green solvents for the hydroformylation of long-chain olefines

Cited by 7 publications

References 50 publications

An Overview of Computer‐aided Molecular and Process Design

An Overview of Computer‐aided Molecular and Process Design

Data‐driven integrated design of solvents and extractive distillation processes

From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry

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