Integrated solvent and process design for continuous crystallization and solvent recycling using PC‐SAFT

Wang, Jiayuan; Lakerveld, Richard

doi:10.1002/aic.15998

Cited by 26 publications

(49 citation statements)

References 66 publications

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“…For some of the compounds in this article PC-SAFT parameters have already been presented in the literature (2-methylfuran, [50,51]; 2-pentanone [37,52]; cyclopentyl methyl ether [53]; furfural [37,54]; tetrahydrofuran [37,55] and γ-valerolactone [56]. We have refit parameters for these compounds because we had more data to include in the regression, including the new data measured in this article.…”

Section: Modeling With Pc-saftmentioning

confidence: 99%

Vapor Pressures, Densities, and PC-SAFT Parameters for 11 Bio-compounds

et al. 2019

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One major sustainable development goal is to produce chemicals and fuels from renewable resources, such as biomass, rather than from fossil fuels. A key part of this development is data on the properties of chemicals that appear in this bio-based supply chain. Many of the chemicals have yet to be studied thoroughly, and data on their properties is lacking. Here, we present new experimental data on the properties of 11 bio-compounds, along with PC-SAFT parameters for modeling their properties. The measured data includes vapor pressures, compressed densities, and refractive indexes. The 11 bio-compounds are tetrahydrofuran, 2-pentanone, furfural, 2-methoxy-4-methylphenol, 2-methylfuran, dihydrolevoglucosenone, cyclopentyl methyl ether, 2-sec-butylphenol, levoglucosenone, γ-valerolactone, and 2,6-dimethoxyphenol.

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Section: Modeling With Pc-saftmentioning

confidence: 99%

Vapor Pressures, Densities, and PC-SAFT Parameters for 11 Bio-compounds

et al. 2019

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“…on material balances only [21], which was later extended with energy balances and distillation with a fixed configuration of two equilibrium stages [24]. Although such extension allowed for energy costs to be included in the objective function, the fixed configuration for distillation restricted the solution space.…”

Section: Approachmentioning

confidence: 99%

“…The solvent should be selected not only based on the optimal properties for crystallization, but the ability for regeneration and recycling [19], or the easiness for solvent-swap [20] should also be considered. We have previously developed a systematic approach for simultaneous solvent and process optimization for a continuous anti-solvent crystallization process with solvent separation by flash [21]. A perturbed-chain statistical associated fluid theory (PC-SAFT) model [22] with a unified parameterization scheme was adopted to calculate thermodynamic properties, including the solubility of pharmaceuticals in solvent mixtures for crystallization and component fugacity coefficients for the flash separation.…”

Section: Introductionmentioning

confidence: 99%

“…This solution strategy relaxed the solvent PC-SAFT parameters and searched for optimal parameters within a predefined convex hull, which reduced the computational load. The successful application of this integrated optimization approach has been demonstrated for a case involving a process model based on material balances only [21], which was later extended with energy balances and distillation with a fixed configuration of two equilibrium stages [24]. Although such extension allowed for energy costs to be included in the objective function, the fixed configuration for distillation restricted the solution space.…”

Section: Introductionmentioning

confidence: 99%

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A Hybrid Framework for Simultaneous Process and Solvent Optimization of Continuous Anti-Solvent Crystallization with Distillation for Solvent Recycling

2020

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Anti-solvent crystallization is frequently applied in pharmaceutical processes for the separation and purification of intermediate compounds and active ingredients. The selection of optimal solvent types is important to improve the economic performance and sustainability of the process, but is challenged by the discrete nature and large number of possible solvent combinations and the inherent relations between solvent selection and optimal process design. A computational framework is presented for the simultaneous solvent selection and optimization for a continuous process involving crystallization and distillation for recycling of the anti-solvent. The method is based on the perturbed-chain statistical associated fluid theory (PC-SAFT) equation of state to predict relevant thermodynamic properties of mixtures within the process. Alternative process configurations were represented by a superstructure. Due to the high nonlinearity of the thermodynamic models and rigorous models for distillation, the resulting mixed-integer nonlinear programming (MINLP) problem is difficult to solve by state-of-the-art solvers. Therefore, a continuous mapping method was adopted to relax the integer variables related to solvent selection, which makes the scale of the problem formulation independent of the number of solvents under consideration. Furthermore, a genetic algorithm was used to optimize the integer variables related to the superstructure. The hybrid stochastic and deterministic optimization framework converts the original MINLP problem into a nonlinear programming (NLP) problem, which is computationally more tractable. The successful application of the proposed method was demonstrated by a case study on the continuous anti-solvent crystallization of paracetamol.

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“…The EOS parameters for the solvent are left as optimization variables and determined by the solver. In a following step, a Taylor series expansion of the objective function is used to find real-world molecules with the best matching EOS parameters [25][26][27]. Lampe et al [28] increased the applicability of this approach by using GPC-SAFT to design a molecule with EOS parameters that are nearest to those optimally found instead of depending on a database of given values.…”

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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Integrated solvent and process design for continuous crystallization and solvent recycling using PC‐SAFT

Cited by 26 publications

References 66 publications

Vapor Pressures, Densities, and PC-SAFT Parameters for 11 Bio-compounds

Vapor Pressures, Densities, and PC-SAFT Parameters for 11 Bio-compounds

A Hybrid Framework for Simultaneous Process and Solvent Optimization of Continuous Anti-Solvent Crystallization with Distillation for Solvent Recycling

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

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