Predicting the density and viscosity of deep eutectic solvents at atmospheric and elevated pressures

被引:9
作者
Peng, Daili [1 ]
Minceva, Mirjana [1 ]
机构
[1] Tech Univ Munich, TUM Sch Life Sci, Biothermodynam, Maximus von Imhof Forum 2, D-85354 Freising Weihenstephan, Germany
关键词
Deep eutectic solvents; Density; Viscosity; PC; -SAFT; Entropy scaling; PERTURBED-CHAIN SAFT; EQUATION-OF-STATE; CHOLINE CHLORIDE; ENTROPY; MIXTURES; DESIGN;
D O I
10.1016/j.fluid.2024.114086
中图分类号
O414.1 [热力学];
学科分类号
摘要
Deep eutectic solvents (DESs) are promising and sustainable substitutes for organic solvents in various applications. The knowledge of their density and viscosity at different temperatures and pressures is crucial for the corresponding process design. However, most literature primarily focuses on predicting these properties at atmospheric pressure. In this study, we employed the perturbed chain polar statistical associating fluid theory (PCP-SAFT) model and entropy scaling method to predict DESs' density and viscosity at atmospheric and elevated pressures. 2831 density data points of 38 DESs and 1018 viscosity data points of 31 DESs at different temperatures and pressures were used to evaluate the accuracy of the applied methods. The pure component PCP-SAFT parameters of choline chloride (ChCl) were regressed using density data of ChCl-based DES at various temperatures and pressures. It was found that the PCP-SAFT model can provide satisfactory density predictions for DESs at atmospheric pressure, even without using the system-specific binary interaction parameter (kij = 0). However, accurate viscosity prediction at atmospheric pressure for DESs necessitated the inclusion of the binary interaction parameter (kij = aijT + bij) in the PCP-SAFT model. The system-specific coefficients aij and bij, derived from experimental data at atmospheric pressure, were used to predict the density or viscosity of DES at elevated pressures. Accurate predictions for density were observed across the entire pressure range, whereas effective viscosity predictions were confined to a specific pressure range.
引用
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页数:10
相关论文
共 57 条
[31]   Viscosity model for choline chloride-based deep eutectic solvents [J].
Mjalli, Farouq S. ;
Naser, Jamil .
ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, 2015, 10 (02) :273-281
[32]   EMPIRICAL EQUATIONS TO CALCULATE 16 OF TRANSPORT COLLISION INTEGRALS-OMEGA(L,S)' FOR LENNARD-JONES (12-6) POTENTIAL [J].
NEUFELD, PD ;
AZIZ, RA ;
JANZEN, AR .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (03) :1100-&
[33]   Free-volume theory coupled with modified group-contribution PC-SAFT for predicting the viscosities. II. Alcohols and their mixtures [J].
NguyenHuynh, Dong ;
Luu, My T. ;
Nguyen, Xuan T. T. ;
Mai, Chau T. Q. ;
Tran, Siem T. K. .
FLUID PHASE EQUILIBRIA, 2019, 502
[34]  
Novak L, 2011, INT J CHEM REACT ENG, V9
[35]   Modeling the Viscosity of ChCl-Based Deep Eutectic Solvents and Their Mixtures with Water [J].
Peng, Daili ;
Yu, Zhen ;
Alhadid, Ahmad ;
Minceva, Mirjana .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2024, 63 (03) :1623-1633
[36]   Assessment of COSMO-SAC Predictions for Solid-Liquid Equilibrium in Binary Eutectic Systems [J].
Peng, Daili ;
Alhadid, Ahmad ;
Minceva, Mirjana .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2022, 61 (35) :13256-13264
[37]   Computer-aided ionic liquid design for separation processes based on group contribution method and COSMO-SAC model [J].
Peng, Daili ;
Zhang, Jianan ;
Cheng, Hongye ;
Chen, Lifang ;
Qi, Zhiwen .
CHEMICAL ENGINEERING SCIENCE, 2017, 159 :58-68
[38]  
Poole CF, 2020, HBK SEPART SCI, P45, DOI 10.1016/B978-0-12-816911-7.00002-5
[39]   Predictive, correlative and machine learning models for estimation of viscosity of liquid mixtures [J].
Prabhune, Aditi ;
Mathur, Archana ;
Saha, Snehanshu ;
Dey, Ranjan .
JOURNAL OF MOLECULAR LIQUIDS, 2024, 397
[40]   Green and sustainable solvents of the future: Deep eutectic solvents [J].
Prabhune, Aditi ;
Dey, Ranjan .
JOURNAL OF MOLECULAR LIQUIDS, 2023, 379