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CO2-Expanded Ethanol as A Tunable Green Solvent: Experimental Densities, PC-SAFT Predictions, Molecular Dynamics Simulations, and Solvation Insights into Triolein.

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Title: CO2-Expanded Ethanol as A Tunable Green Solvent: Experimental Densities, PC-SAFT Predictions, Molecular Dynamics Simulations, and Solvation Insights into Triolein.
Authors: Wang, Lida1 (AUTHOR), Matsui, Hibiki2 (AUTHOR), Fu, Yao1 (AUTHOR), Zhang, Tao3 (AUTHOR), Onodera, Norihiro4 (AUTHOR), Kong, Chang Yi1,2 (AUTHOR) kong.changyi@shizuoka.ac.jp
Source: Journal of Industrial & Engineering Chemistry. May2026, Vol. 157, p438-452. 15p.
Subjects: Nonaqueous solvents, Density, Dissolution (Chemistry), Molecular dynamics, Thermodynamics, Equations of state
Abstract: [Display omitted] • CXE densities were measured using a novel pulse response method. • The PC-SAFT EoS accurately predicted the densities of CXE. • MD simulations reproduced the thermodynamic behavior and structural changes of the CXE system. • Molecular dynamics revealed the dissolution behavior of triolein in CXE. CO 2 -expanded ethanol (CXE) as a promising, tunable, sustainable green solvent widely used in green extraction processes. However, systematic studies on its thermodynamic behaviors and microscopic mechanisms remain limited. In this study, the behavior of the CXE solvent system was deeply explored through high-pressure density experiments, PC-SAFT equation of state (EoS), and molecular dynamics (MD) simulations. The densities of CXE were measured at 308.15 ∼ 318.15 K, 10.0 ∼ 20.0 MPa and x 1 = 0.1 ∼ 0.9, with an average absolute relative deviation (AARD) of 0.48 % (N = 51) compared to literature. The densities of CXE decreased with temperature, increased with pressure, showed a parabolic trend with x 1 and reached a peak value. PC-SAFT EoS accurately predicted the density and variation trend of CXE, with an AARD of 0.68 % (N = 17) compared with literature. MD simulations of the CXE system were performed under a wider range of conditions (308.15 ∼ 318.15 K, 8.0 ∼ 30.0 MPa, x 1 = 0 ∼ 1.0), and the simulated density was in good agreement with the PC-SAFT results (AARD = 0.34 %, N = 50), demonstrating the accuracy of the model and simulation. Structural analysis based on MD trajectories revealed the dynamic reorganization of hydrogen bonds and the evolution of the solvent microenvironment with increasing CO 2 content. In addition, the dissolution behavior of triolein in high-pressure CXE was studied at the molecular scale, providing mechanistic insights into the solute–solvent interaction in CO 2 -expanded liquids. These results provide a theoretical basis for the rational design and adjustment of green solvents using an integrated modeling strategy. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:[Display omitted] • CXE densities were measured using a novel pulse response method. • The PC-SAFT EoS accurately predicted the densities of CXE. • MD simulations reproduced the thermodynamic behavior and structural changes of the CXE system. • Molecular dynamics revealed the dissolution behavior of triolein in CXE. CO 2 -expanded ethanol (CXE) as a promising, tunable, sustainable green solvent widely used in green extraction processes. However, systematic studies on its thermodynamic behaviors and microscopic mechanisms remain limited. In this study, the behavior of the CXE solvent system was deeply explored through high-pressure density experiments, PC-SAFT equation of state (EoS), and molecular dynamics (MD) simulations. The densities of CXE were measured at 308.15 ∼ 318.15 K, 10.0 ∼ 20.0 MPa and x 1 = 0.1 ∼ 0.9, with an average absolute relative deviation (AARD) of 0.48 % (N = 51) compared to literature. The densities of CXE decreased with temperature, increased with pressure, showed a parabolic trend with x 1 and reached a peak value. PC-SAFT EoS accurately predicted the density and variation trend of CXE, with an AARD of 0.68 % (N = 17) compared with literature. MD simulations of the CXE system were performed under a wider range of conditions (308.15 ∼ 318.15 K, 8.0 ∼ 30.0 MPa, x 1 = 0 ∼ 1.0), and the simulated density was in good agreement with the PC-SAFT results (AARD = 0.34 %, N = 50), demonstrating the accuracy of the model and simulation. Structural analysis based on MD trajectories revealed the dynamic reorganization of hydrogen bonds and the evolution of the solvent microenvironment with increasing CO 2 content. In addition, the dissolution behavior of triolein in high-pressure CXE was studied at the molecular scale, providing mechanistic insights into the solute–solvent interaction in CO 2 -expanded liquids. These results provide a theoretical basis for the rational design and adjustment of green solvents using an integrated modeling strategy. [ABSTRACT FROM AUTHOR]
ISSN:1226086X
DOI:10.1016/j.jiec.2025.10.021