Computer-aided molecular design of solvents for chemical separation processes

Chai, Senchun; Song, Zhen; Zhou, Teng; Zhang, Lei; Qi, Zhiwen

doi:10.1016/j.coche.2021.100732

Cited by 34 publications

(27 citation statements)

References 92 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These findings provide a valuable route involving the simple mixing of pure ILs rather than performing complex syntheses of novel ILs, which will extend the applicability of ILs using the COSMO-SAC-2010 + PDH model. 121 In addition, they can serve as fundamental thermodynamic methods for building equilibrium stage (EQ) models to use in the design and optimization of separation processes.…”

Section: Sle Predictionmentioning

confidence: 99%

Predictive molecular thermodynamic models for ionic liquids

Wei

Chen

et al. 2022

AIChE Journal

View full text Add to dashboard Cite

Predictive molecular thermodynamic models can bridge the gap between the microscopic molecular level and macroscopic system scale. Over the past few decades, ionic liquids (ILs), as a class of green solvents and functional materials, have received widespread research interest in the field of chemical processing owing to their unique physicochemical merits. This review aims to provide an easy‐to‐read and exhaustive reference regarding state‐of‐the‐art predictive thermodynamic models for ILs, with more focuses on UNIFAC‐ and COSMO‐based models and various applications involving phase equilibrium prediction, guidance for IL screening and design, and building equilibrium stage models for separation processes. This review provides a theoretical perspective on the structure–property relationships between molecular structures and phase behaviors for the systems and the constituted components covering a multi‐scale viewpoint from molecular level to industrial scale. Moreover, the predictive capacities of different thermodynamic models are comprehensively compared.

show abstract

Section: Sle Predictionmentioning

confidence: 99%

Predictive molecular thermodynamic models for ionic liquids

Wei

Chen

et al. 2022

AIChE Journal

View full text Add to dashboard Cite

show abstract

“…Hence, solvent selection based on the trial-and-error procedure is time-consuming, and suitable solvents may not be found. 4 Accordingly, model-based solvent selection/design is highly recommended. These models connect the molecular structures to the macroscopic properties.…”

Section: Introductionmentioning

confidence: 99%

“…Solvent screening can be targeted based on the technical suitability or practical considerations such as technico-commercial aspects; health, safety, and environment impact; thermodynamic solubility; and so forth. , Because of the many factors that need to be considered, it is difficult to select suitable solvents for the desired processes. Hence, solvent selection based on the trial-and-error procedure is time-consuming, and suitable solvents may not be found . Accordingly, model-based solvent selection/design is highly recommended.…”

Section: Introductionmentioning

confidence: 99%

Parametrization of PC-SAFT EoS for Solvents Reviewed for Use in Pharmaceutical Process Design: VLE, LLE, VLLE, and SLE Study

Seyf

Asgari

2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

The perturbed chain-statistical associating fluid theory equation of state (PC-SAFT EoS) is one of the state-of-the-art thermodynamic models used in the phase equilibrium calculation of associating mixtures, in particular, in the pharmaceutical industry. Accordingly, parametrization of the PC-SAFT EoS for approved solvents reviewed for use in pharmaceutical process design by the International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) was done in the present study. First, the PeC-SAFT EoS model parameters for 41 pure solvents were regressed (of 62 solvents). The available high-quality binary vapor–liquid equilibrium (VLE) data (944 out of 1891 binary systems) and also binary liquid–liquid equilibrium (LLE) data were used to tune the interaction parameters of the PC-SAFT model between the 62 solvents. The interaction parameters of 944 binary systems from 1891 (50%) solvent–solvent systems were regressed. To best fit the PC-SAFT model to the experimental data of 254 binary systems, in addition to the interaction parameters of the dispersion contribution (k ij ), the temperature-dependent effective cross-association volume of the association contribution (k A i B j ) was also fitted. The latter term plays a very important role in the fitting of the experimental VLE (systems that contain at least one associating component) and also LLE data (254 out of 944 binary systems). Using the obtained binary LLE parameters, the LLE phase behavior of 11 ternary LLE systems was successfully predicted by the PC-SAFT model. In addition, the heterogeneous residue curve map, azeotrope compositions, and temperatures of the water–ethanol–benzene system were successfully predicted by the PC-SAFT model. It was also shown that the performance of the PC-SAFT model was superior to those of UNIFAC, UNIFAC-LLE, UNIFAC-DMD, PSRK, VTPR, and UMR-PR models. Finally, the solubility of aripiprazole, cilostazol, imatinib, linagliptin, and naftopidil was regressed in pure solvents, and their solubility was successfully predicted in binary solvents. Hence, the PC-SAFT EoS in the current state together with the solvents confirmed by the ICH is a useful thermodynamic package to be used in the synthesis of active pharmaceutical ingredients, finished product formulations, and also purification operations.

show abstract

“…The thermodynamic model, COSMOSPACE, 23 leverages σ-profiles for all system components to determine chemical potentials, which are then used to determine component/mixture properties. COSMO-RS only requires DFT calculations, and not experimental data, for each new molecule and has been widely applied in solvent design, 24 drug design, 25 and surfactant systems. 26 Despite the success and broad application of COSMO-RS, challenges exist for predicting the properties of long-chain flexible bioproduct molecules (e.g., fatty acids, lipid-derived species, and waxes).…”

Section: Introductionmentioning

confidence: 99%

“…The thermodynamic model, COSMOSPACE, leverages σ-profiles for all system components to determine chemical potentials, which are then used to determine component/mixture properties. COSMO-RS only requires DFT calculations, and not experimental data, for each new molecule and has been widely applied in solvent design, drug design, and surfactant systems …”

Section: Introductionmentioning

confidence: 99%

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

Maravelias

Lehn

2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

The valorization of lignocellulose-derived bioproducts requires effective separation from excessive water. Liquid−liquid extraction is a promising low-energy separation technology, but effective extraction requires solvent selection based on the thermodynamic properties of the bioproduct and solvent components. We propose a computational framework for predicting such properties by developing an adaptive conformer selection approach for use with COSMO-RS (conductor-like screening model for real solvents) calculations. In this framework, molecular dynamics simulations are used to generate many molecular structures (conformers) at representative temperatures in varying solvent environments. Conformers are then clustered based on structural metrics in a low-dimensional space and selected using a mixed-integer quadratic programming problem to iteratively insert a sampled conformer. At each iteration, we determine bioproduct properties using COSMO-RS. We demonstrate the capability of the proposed framework on representative bioproducts to show convergence of the adaptive sampling toward experimentally measured properties with fewer calculations than required by random conformer sampling, enabling the improved screening of solvent systems for liquid-phase separation.

show abstract

Computer-aided molecular design of solvents for chemical separation processes

Cited by 34 publications

References 92 publications

Predictive molecular thermodynamic models for ionic liquids

Predictive molecular thermodynamic models for ionic liquids

Parametrization of PC-SAFT EoS for Solvents Reviewed for Use in Pharmaceutical Process Design: VLE, LLE, VLLE, and SLE Study

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

Contact Info

Product

Resources

About