Computer Aided Design of Green Thermomorphic Solvent Systems for Homogeneous Catalyst Recovery

McBride, Kevin; Linke, Steffen; Xu, Shuang; Sundmacher, Kai

doi:10.1016/b978-0-444-64241-7.50292-5

Cited by 7 publications

(11 citation statements)

References 6 publications

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“…These solvents, namely, 5methyl-2(3h)-furanone (MFO), tetrahydro-4h-pyran-4-one (THPO), methoxyacetonitrile (MOAN), and 4,5-dihydro-3(2h)thiophenone (DHSO), can be found in the lower part of Table 7. It has to be mentioned that THPO was already found as a potential solvent in a former study 10 and was investigated in process optimization. 29 The evaluation of the SDSs underscores the importance of performing this final checking step based on available experimental data since some hazardous components have not been predictively identified as such.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…17 Despite the extraction power of DMF, a computer-aided process design revealed that a multistage extraction process is still needed in order to ensure that the catalyst recovery is economically feasible. 10 However, using multistage extraction also allows one to explore the use of more environmentally benign solvents. The lower extraction power of a new solvent can be counterbalanced with an increased number of extraction stages.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Recently, preliminary results using a new solvent selection methodology for such a process have been presented. 10 The work presented here is the further development of this approach.…”

Section: ■ Introductionmentioning

confidence: 99%

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Systematic Green Solvent Selection for the Hydroformylation of Long-Chain Alkenes

Linke

McBride

Sundmacher

2020

ACS Sustainable Chem. Eng.

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When selecting solvents, not only thermodynamic criteria but also environmental, health, and safety (EHS) properties should be considered. To this end, we present a fully automated solvent selection approach for the homogeneous catalyzed hydroformylation of 1-decene in a temperature-dependent thermomorphic multicomponent system (TMS) using the conductor-like screening model for real solvents (COSMO-RS). The state-of-the-art TMS uses N,N-dimethylformamide (DMF) as the catalyst carrier, which is developmentally toxic, thereby demanding replacement. In order to evaluate the EHS properties holistically, 30 predictive EHS models for 15 different properties are considered in the solvent selection framework, as well as the reliability of the predictions. From a database containing approximately 7800 molecules, the most promising candidates are identified. The best solvent among them, diethyl sulfoxide (DESO), is predicted as outperforming DMF as a catalyst solvent in the hydroformylation. The evidence suggests that DESO may be a broadly applicable environmentally benign substitute solvent for DMF.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Systematic Green Solvent Selection for the Hydroformylation of Long-Chain Alkenes

Linke

McBride

Sundmacher

2020

ACS Sustainable Chem. Eng.

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“…The screening methodology identifies promising catalyst solvents by searching a database for desired properties. The approach was published recently as a conference paper [29]. In summary, the screening starts by taking into account all components within the COSMObase database.…”

Section: Solvent Screeningmentioning

confidence: 99%

“…In the present work, the second approach, database screening, is used. A modified version of a recently developed screening approach [29] is used to select solvent candidates. A subsequent process optimization is conducted for the ecologically benign candidates as well as for a toxic and commonly used benchmark solvent.…”

Section: Introductionmentioning

confidence: 99%

Systematic Selection of Green Solvents and Process Optimization for the Hydroformylation of Long-Chain Olefines

et al. 2019

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Including ecologic and environmental aspects in chemical engineering requires new methods for process design and optimization. In this work, a hydroformylation process of long-chain olefines is investigated. A thermomorphic multiphase system is employed that is homogeneous at reaction conditions and biphasic at lower temperatures for catalyst recycling. In an attempt to replace the toxic polar solvent N,N-dimethylformamide (DMF), ecologically benign alternatives are selected using a screening approach. Economic process optimization is conducted for DMF and two candidate solvents. It is found that one of the green candidates performs similarly well as the standard benchmark solvent DMF, without being toxic. Therefore, the candidate has the potential to replace it.

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Future perspectives for green solvents in environmental remediation

Vishali

2021

Green Sustainable Process for Chemical and Environmental Engineering and Science

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Computer Aided Design of Green Thermomorphic Solvent Systems for Homogeneous Catalyst Recovery

Cited by 7 publications

References 6 publications

Systematic Green Solvent Selection for the Hydroformylation of Long-Chain Alkenes

Systematic Green Solvent Selection for the Hydroformylation of Long-Chain Alkenes

Systematic Selection of Green Solvents and Process Optimization for the Hydroformylation of Long-Chain Olefines

Future perspectives for green solvents in environmental remediation

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