Determining the Kinetic and Thermodynamic Parameters of Anionic Polymerization of Styrene Using Linear Free‐Energy Relationship DOI Open Access
Shen Li,

Zhong‐Xin Liu,

Yin‐Ning Zhou

et al.

Macromolecular Reaction Engineering, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 9, 2024

Abstract The effect of solvents on kinetic parameters anionic polymerization is complex and a comprehensive theoretical study has been rare. In this work, four solvent polarity descriptors (i.e., polarizability, dipole moment, nucleophilic index, electrophilic index) are correlated with ( E , A Δ H ‡, S ‡) by multiple linear regression using the Catalan free‐energy relationship (LFER) equation for styrene. results show that ‡ have low correlation whereas strongly moment. Given fact larger effective collision frequency Z it hypothesized in polar solvents, polymer chains more extended, enabling collisions between monomers active species during polymerization. contrast, nonpolar collapse, making difficult monomer to be inserted into ion pairs. Subsequently, n‐pentane tetrahydrofuran chosen as representatives confirm conjecture molecular simulations. Lastly, k p predicted 173 well‐established descriptive relationships.

Language: Английский

Vapor-liquid phase equilibrium study and computational thermodynamics of mixed inorganic salt aqueous solution DOI
Yongqiang Cheng, Yangfan Zhou, Hongwei Kang

et al.

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121608 - 121608

Published: March 1, 2025

Language: Английский

Citations

0
Mechanism and kinetics of polycarbonate synthesized from isosorbide: Identification on the reactivity of terminal groups DOI

Junyao Shen,

Xinyi Gao,

Wenze Guo

et al.

AIChE Journal, Journal Year: 2024, Volume and Issue: 70(10)

Published: July 10, 2024

Abstract Challenges in the mechanistic and kinetic study on polymerization with multiple functional monomers hinder scale‐up for controllable reaction process. Herein, poly (isosorbide carbonate) synthesized from isosorbide (ISB) was employed to investigate behavior of during polymerization. DFT calculations not only determined energetically preferable pathways but also provided explanations significant differences between terminal groups at molecular level. Subsequently, characteristic absorption bands were detected 1000 1100 cm −1 hydroxyls ISB, providing a quantitative measure asymmetric hydroxyls. The network indicated that reactivity dominated by types instead chain length. Thereafter, group model six parameters built, acting crucial role control reactor design. This method can be promoted other monomers, conducing industrialization high‐performance polymers.

Language: Английский

Citations

0
Determining the Kinetic and Thermodynamic Parameters of Anionic Polymerization of Styrene Using Linear Free‐Energy Relationship DOI Open Access
Shen Li,

Zhong‐Xin Liu,

Yin‐Ning Zhou

et al.

Macromolecular Reaction Engineering, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 9, 2024

Abstract The effect of solvents on kinetic parameters anionic polymerization is complex and a comprehensive theoretical study has been rare. In this work, four solvent polarity descriptors (i.e., polarizability, dipole moment, nucleophilic index, electrophilic index) are correlated with ( E , A Δ H ‡, S ‡) by multiple linear regression using the Catalan free‐energy relationship (LFER) equation for styrene. results show that ‡ have low correlation whereas strongly moment. Given fact larger effective collision frequency Z it hypothesized in polar solvents, polymer chains more extended, enabling collisions between monomers active species during polymerization. contrast, nonpolar collapse, making difficult monomer to be inserted into ion pairs. Subsequently, n‐pentane tetrahydrofuran chosen as representatives confirm conjecture molecular simulations. Lastly, k p predicted 173 well‐established descriptive relationships.

Language: Английский

Citations

0