4.6 Review

Computer-aided solvent selection and design for efficient chemical processes


Volume 27, Issue -, Pages 35-44


DOI: 10.1016/j.coche.2019.10.007




  1. Collaborative Research Center [SFB/TRR 63]
  2. Deutsche Forschungsgemeinschaft (DFG)

Ask authors/readers for more resources

The chemical industry makes extensive use of solvents, especially for chemical reactions and separations. When considering the large number of existing solvents and the necessity for finding new and alternative ones, systematic methods for the optimal selection and molecular design of solvents become significant for efficient and sustainable chemical manufacturing. During the past decade, a substantial number of contributions have been made in this area. This article summarizes property models for predicting solvent effects and introduces theoretical methods for solvent selection and design. Recent developments in computer-aided solvent selection/design for four selected application areas including reaction rate acceleration, carbon capture, extractive desulfurization, and homogeneous catalyst recovery are briefly reviewed. To conclude, several remaining challenges and possible future directions are discussed.


I am an author on this paper
Click your name to claim this paper and add it to your profile.


Primary Rating

Not enough ratings

Secondary Ratings

Scientific rigor
Rate this paper


Article Engineering, Chemical

Energy-efficient recovery of tetrahydrofuran and ethyl acetate by triple-column extractive distillation: entrainer design and process optimization

Ao Yang, Yang Su, Tao Shi, Jingzheng Ren, Weifeng Shen, Teng Zhou

Summary: An energy-efficient triple-column extractive distillation process is developed for recovering tetrahydrofuran and ethyl acetate from industrial effluent. Through a rigorous hierarchical design procedure and heat integration, the process shows improved process economics.


Article Engineering, Chemical

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

Tobias Kessler, Christian Kunde, Steffen Linke, Kai Sundmacher, Achim Kienle

Summary: An optimization-based hierarchical approach was used to investigate the integrated design of green solvents, achieving an efficient solvent-design space reduction. Group-contribution methods were employed to predict solvent properties and identify additional viable solvent candidates in the neighborhood of solvents obtained by database screening. The introduction of α-moment domains quantified this neighborhood, rapidly and effectively reducing the molecular search-space.


Review Chemistry, Multidisciplinary

Sustainability of green solvents - review and perspective

Volker Hessel, Nam Nghiep Tran, Mahdieh Razi Asrami, Quy Don Tran, Nguyen Van Duc Long, Marc Escriba-Gelonch, Jose Osorio Tejada, Steffen Linke, Kai Sundmacher

Summary: Solvents play a crucial role in chemical processing and reactions, influencing the quality of products and economic benefits. The emergence of new types of master solvents such as ionic liquids and supercritical carbon dioxide has expanded the options available. However, a comprehensive sustainability assessment of these master solvents is still lacking.


Article Engineering, Chemical

High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation

Hao Qin, Zihao Wang, Zhen Song, Xiang Zhang, Teng Zhou

Summary: In this study, a high-throughput computational screening of 36260 ILs was conducted to find proper entrainers for the separation of 1,3-butadiene and 1-butene, resulting in reduced energy consumption. The optimal IL solvent, 1,2,3,4,5-pentamethylimidazolium methylcarbonate, was identified and a new IL-based ED process was proposed to enhance the production efficiency of 1,3-butadiene.


Article Engineering, Chemical

Integrated metal-organic framework (MOF) and pressure/vacuum swing adsorption process design: MOF matching

Xiang Zhang, Teng Zhou, Kai Sundmacher

Summary: A two-step integrated metal-organic framework (MOF) and pressure/vacuum swing adsorption (P/VSA) process design has been developed for gas separation. The process first optimizes the MOF descriptors and operating conditions, and then addresses MOF matching for propene/propane separation. Computational MOF synthesis and screening are carried out to find new materials for improving process efficiency.


Article Thermodynamics

Optimal design of non-isothermal supercritical water gasification reactor: From biomass to hydrogen

Jialing Xu, Siqi Rong, Jingli Sun, Zhiyong Peng, Hui Jin, Liejin Guo, Xiang Zhang, Teng Zhou

Summary: A novel mathematical modeling and optimization approach is applied to design optimal tubular reactors for the supercritical water gasification (SCWG) of biomass. The study shows that non-isothermal reactors with three-stage zigzag-like temperature profiles are preferred for hydrogen production, and the optimal design can significantly increase the hydrogen yield.

ENERGY (2022)

Article Engineering, Chemical

Hierarchical Ionic Liquid Screening Integrating COSMO-RS andAspen Plus for Selective Recovery of Hydrofluorocarbons andHydrofluoroolefins from a Refrigerant Blend

Hao Qin, Jie Cheng, Hantao Yu, Teng Zhou, Zhen Song

Summary: This study presents a hierarchical screening of ionic liquids (ILs) for the recovery of R-32 and R-1234yf from R454C. Through modeling and analysis, the top six ILs are identified and their effectiveness is verified through simulation in Aspen Plus.


Article Chemistry, Multidisciplinary

Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture

Yageng Zhou, Xiang Zhang, Teng Zhou, Kai Sundmacher

Summary: This study focuses on the application of metal-organic frameworks (MOFs) in ethylene purification. Computational screening was conducted to identify potential adsorbents for the separation of ethylene from a ternary mixture. Modified evaluation metrics were proposed to effectively describe the performance of MOFs in the separation process. The relationships between MOF structural characteristics and adsorption properties were also discussed, providing valuable information for optimal MOF design.


Article Biotechnology & Applied Microbiology

Computer-aided molecular design of solvents for chemical separation processes

Shiyang Chai, Zhen Song, Teng Zhou, Lei Zhang, Zhiwen Qi

Summary: This article reviews the application of solvent design in chemical manufacturing, including prediction methods for solvent properties, solution strategies for solvent design problems, and the latest progress of computer-aided solvent process design in separation processes. It also points out the remaining challenges and possible future directions for solvent design in separation processes.


Article Engineering, Environmental

Interpretable machine learning for accelerating the discovery of metal-organic frameworks for ethane/ethylene separation

Zihao Wang, Teng Zhou, Kai Sundmacher

Summary: This study applies interpretable machine learning models to accelerate the discovery of promising metal-organic frameworks for the selective separation of ethane and ethylene. The results show that the model developed with force-field inspired descriptors achieves higher classification accuracy, while the PubChem fingerprint-based model is more interpretable.


Article Engineering, Chemical

A neural recommender system for efficient adsorbent screening

Xiang Zhang, Sahil Sethi, Zihao Wang, Teng Zhou, Zhiwen Qi, Kai Sundmacher

Summary: A data-driven neural recommender system is developed for preliminary adsorbent screening by constructing a sparse matrix and applying the neural collaborative filtering method. The recommender system can impute the missing adsorption uptake data in the matrix and identify promising adsorbents for gas separation and storage.


Article Thermodynamics

Optimal retrofit of a novel multi-component supercritical thermal fluid generation system via thermodynamic analysis

Jialing Xu, Zhiyong Peng, Siqi Rong, Qiuyang Zhao, Hui Jin, Liejin Guo, Teng Zhou, Xiang Zhang

Summary: In this study, a novel experimental system for generating multi-component supercritical thermal fluid (mcSCTF) was introduced and theoretically analyzed for energy and exergy. Through sensitivity analysis, a retrofit design with around 10% efficiency enhancement was proposed.


Article Engineering, Environmental

High-throughput computational solvent screening for lignocellulosic biomass processing

Laura Koenig-Mattern, Anastasia O. Komarova, Arpa Ghosh, Steffen Linke, Liisa K. Rihko-Struckmann, Jeremy Luterbacher, Kai Sundmacher

Summary: This article presents a computational screening approach for selecting effective solvents for processing lignocellulosic biomass. By considering physico-chemical properties, solubilities, and environmental and safety properties, the method identifies highly efficient and applicable solvents. Solubility experiments confirm the feasibility of the proposed framework for lignin and cellulose fractionation.


Article Thermodynamics

Solvent selection for chemical reactions toward optimal thermodynamic and kinetic performances: Group contribution and COSMO-based modeling

Jiayuan Wang, Zhen Song, Richard Lakerveld, Teng Zhou

Summary: The chemical industry relies heavily on solvents for reaction and separation processes. While there have been numerous studies on the optimal selection and design of solvents for separation processes, limited work has been done on reaction solvent selection. This article summarizes the state-of-the-art studies on reaction solvent selection using computational methods, with a focus on group contribution and COSMO-based modeling approaches. The integration of reaction solvent selection with catalyst and process design is highlighted as a potential future direction.


Article Engineering, Chemical

Multi-level computational screening of anion-pillared metal-organic frameworks for propane and propene separation

Xiang Zhang, Yongxin Hu, Hao Lyu, Jia Li, Teng Zhou

Summary: In this study, a multi-level computational screening is performed to identify promising adsorbents for propane/propene separation. 15 anion-pillared metal-organic frameworks (AP MOFs) are found to be suitable for the separation of 15%/85% feed gas, and 2 of them are feasible for 50%/50% separation. The screened adsorbent consumes less energy compared with the benchmark 4A zeolite process, providing an effective approach for rapid screening of adsorbents in PVSA processes.


Review Biotechnology & Applied Microbiology

Multiphase flow in PEM water electrolyzers: a mini-review

Xiaoping Guan, Jinhao Bai, Jingchang Zhang, Ning Yang

Summary: This paper presents an overview of multiphase flow characteristics and modeling methods in polymer electrolyte membrane water electrolysis (PEMWE), emphasizing the significance of regulating the microstructure of the transport layer and distinguishing the effects of multiphase flow in the flow channel from those in the transport layer.


Article Biotechnology & Applied Microbiology

Metrics and methods for resilience-aware design of process systems: advances and challenges

Natasha J. Chrisandina, Shivam Vedant, Eleftherios Iakovou, Efstratios N. Pistikopoulos, Mahmoud M. El-Halwagi

Summary: This paper provides a brief review of recent progress in conceptual frameworks and quantitative metrics for analyzing and designing resilience-aware process systems, as well as discussing key research opportunities in the field of process system resilience, specifically the challenges in integrating resilience throughout the life cycle and across the spatiotemporal scales.


Article Biotechnology & Applied Microbiology

Runaway criteria for predicting the thermal behavior of chemical reactors

Ya-Nan Yang, Jie Jin, Li-Tao Zhu, Yin-Ning Zhou, Zheng-Hong Luo

Summary: This article reviews the application of thermal runaway criteria, with emphasis on the significance of the divergence criterion. The general application procedures of the divergence criterion are illustrated through examples in process safety assessment, process parameter optimization, and process monitoring and control.


Article Biotechnology & Applied Microbiology

Economic feasibility of developing alternative water supplies for agricultural irrigation*

Edirisooriya Mudiyanselage Nimanthi Thiloka Edirisooriya, Huiyao Wang, Sankha Banerjee, Karl Longley, William Wright, Walter Mizuno, Pei Xu

Summary: This study evaluates the economic feasibility of using alternative water sources for agriculture and identifies strategies to address the challenges. In the Southwest United States, the reuse of filtered disinfected municipal wastewater is the most cost-effective option. Using alternative water for irrigation faces challenges such as high costs, energy demand, concentrate disposal, and soil salinity management. Economic feasibility can be improved by implementing renewable energy-powered decentralized desalination systems.


Article Biotechnology & Applied Microbiology

The promise of PFAS remediation by the fourth state of matter

Manoj Kolel-Veetil

Summary: Recent advances in nonthermal plasma technology have led to remarkable progress in the remediation of PFAS, occurring at the water-bubble/air interface and increasingly in the bubble interiors, with simultaneous presence of multiple oxidative and reductive species.