Computer-Aided Molecular Design of Optimal Sustainable Solvent for Liquid-Liquid Extraction

Ten, Joon Yoon; Liew, Zhi Hao; Oh, Xin Yao; Hassim, Mimi Haryani; Chemmangattuvalappil, Nishanth G.

doi:10.1007/s41660-021-00166-7

Cited by 16 publications

(6 citation statements)

References 46 publications

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“…However, selecting the most appropriate MCDA methodology is complicated and sometimes hard to support without a consensus regarding which approach best fits a specific application . Among the MCDA methodologies, it is well-documented that Analytical Hierarchy Process (AHP) has been successfully applied to solvent selection problems in the pharmaceutical industry, recovery of added-value products, e.g., palm oil and carotenoids, solvents molecular design, and selecting sustainable routes in early design stages. − Moreover, AHP provides a framework for consistently quantifying decision priorities . Besides, qualitative and quantitative criteria can be integrated into the same analysis, mainly when expert judgments are a relevant part of the decision-making process.…”

Section: Methodsmentioning

confidence: 99%

In Situ Product Recovery of β-Ionone from a Fermentation Broth: Computational Solvent Selection and Process Design of Its Extraction and Purification

Arroyo-Avirama,

Carreño-Guzmán,

Lorenzo-Llanes

et al. 2023

ACS Sustainable Chem. Eng.

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Flavors and fragrances are important compounds used in the food, cosmetic, and pharmaceutical industries. They have an added value in the market when obtained through natural processes instead of synthetic routes. β-Ionone raises special interest if produced through a biotechnological process with genetically modified Sacharomyces cerevisiae, which is considered a natural production alternative. The main problem is that βionone is toxic to S. cerevisiae when its concentration increases in the fermentation broth. However, an in situ liquid−liquid extraction can alleviate the toxicity problem by removing the solute when it is produced. Thus, a screening of 6012 solvents for liquid−liquid extraction was performed by predicting the partition coefficient of β-ionone between an aqueous and an extracting organic phase using COSMO-RS. The best solvents for β-ionone extraction were selected after evaluating several parameters like solvent−water mutual solubility, solute extraction capacity, boiling temperature, thermophysical properties, and life cycle assessment of the solvent. The process was simulated and optimized in Aspen Plus V10 where in situ extraction was considered as a liquid−liquid extraction unit and the purification as two distillation towers in series. Then, a multicriteria decision-making analytical hierarchy process was performed based on the screening and simulation results with a subsequent sensitivity analysis. Finally, extracting solvents selected with the previous methodology were 2-methyl-2-butanol, 2-methyl-3-butene-2-ol, methyl isobutyl ketone, 1-pentanol, 1-octanol, myrcene, and n-decane, which were compared with the performance of dodecane, the benchmark extracting solvent used in the literature. Branched alcohols appear as a promising family of compounds for extracting β-ionone from aqueous phases.

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Section: Methodsmentioning

confidence: 99%

In Situ Product Recovery of β-Ionone from a Fermentation Broth: Computational Solvent Selection and Process Design of Its Extraction and Purification

Arroyo-Avirama,

Carreño-Guzmán,

Lorenzo-Llanes

et al. 2023

ACS Sustainable Chem. Eng.

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“…, toxicity, safety, environmental impact, etc .) 4–6 is also becoming a key design objective, 7 which is especially important for the green solvent design task, and for complying with regulations such as the US Toxicity Characteristic Leaching Procedure (TCLP) or the EU Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH), which affect process authorization. Considering the vast number of potential solvents, the trial-and-error method for solvent identification may be highly time-consuming and even unrealistic when one considers only a single property.…”

Section: Introductionmentioning

confidence: 99%

Multi-objective optimization strategy for green solvent design via a deep generative model learned from pre-set molecule pairs

Zhang,

Wang,

Wen

et al. 2024

Green Chem.

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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%

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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Computer-Aided Molecular Design of Optimal Sustainable Solvent for Liquid-Liquid Extraction

Cited by 16 publications

References 46 publications

In Situ Product Recovery of β-Ionone from a Fermentation Broth: Computational Solvent Selection and Process Design of Its Extraction and Purification

In Situ Product Recovery of β-Ionone from a Fermentation Broth: Computational Solvent Selection and Process Design of Its Extraction and Purification

Multi-objective optimization strategy for green solvent design via a deep generative model learned from pre-set molecule pairs

Data‐driven integrated design of solvents and extractive distillation processes

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