The physical nature of the interaction in DMSO extraction separation of C8H10 isomer/n-decane systems

Literature Information

Publication Date 2021-09-14
DOI 10.1039/D1CP03128G
Impact Factor 3.676
Authors

Chen Liu, Haiyong Zhang, Yonggang Wang, Hongcun Bai, Di Zhao, Qian Liu


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Abstract

In this study, the liquid–liquid equilibrium of DMSO–C8H10 aromatic isomer–n-decane systems was measured at 30 °C under atmospheric pressure at first, followed by Othmer-Tobias equation data reliability verification and NRTL/UNIQUAC activity coefficient model correlation. Moreover, intermolecular interaction energies and molecular polarity indexes (MPI) were calculated to interpret the extraction results. Finally, a set of wave function analyses was accomplished to elaborate the physical nature of the interaction in the DMSO extraction process. These investigations show that: (1) intermolecular interaction energy and the MPI results corroborate the aromatic and alkane extraction distribution coefficients well. (2) The interactions between aromatics and DMSO are weak hydrogen bonding and van der Waals (vdW) interactions. The attractive part mainly involves dispersion (49.57–53.30%) and electrostatic (35.49–37.83%) effects. (3) The interactions between aromatics and n-decane are vdW interactions, dominated by attractive dispersion (70.41–70.93%) and repulsive exchange effects.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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