Next Article in Journal
Multi-Agent Consensus Algorithm-Based Optimal Power Dispatch for Islanded Multi-Microgrids
Previous Article in Journal
Computational Analysis of Imbalance-Based Irregularity Indices of Boron Nanotubes
Previous Article in Special Issue
Comparison of Irregularity Indices of Several Dendrimers Structures
Open AccessArticle

A Theoretical and Experimental Study for Screening Inhibitors for Styrene Polymerization

Chemical Engineering Department, Shiraz University, Shiraz 71345, Iran
*
Author to whom correspondence should be addressed.
Processes 2019, 7(10), 677; https://doi.org/10.3390/pr7100677
Received: 23 August 2019 / Revised: 20 September 2019 / Accepted: 23 September 2019 / Published: 1 October 2019
(This article belongs to the Special Issue Computational Methods for Polymers)
Styrene is one of the most important monomers utilized in the synthesis of various polymers. Nevertheless, during distillation, storage, and transportation of ST, undesired polymer (i.e., UP) formation can take place. Thus, the control of undesired polymerization of styrene is a challenging issue facing industry. To tackle the mentioned issue, the antipolymer and antioxidant activity of stable nitroxide radicals (i.e., SNRs) and phenolics in styrene polymerization were studied by density functional theory (DFT) calculation and experimental approach. The electrophilicity index and growth percentage have been determined by DFT calculation and experimental approach, respectively. It is depicted that 2,6-di-tert-butyl-4-methoxyphenol (DTBMP) and 2,6-di-tert-butyl-4-methylphenol (BHT) from phenolics, and 4-hydroxy-2,2,6,6-tetramethyl piperidine 1-Oxyl (4-hydroxy-TEMPO) and 4-oxo-2,2,6,6-tetramethylpiperidine 1-Oxyl (4-oxo-TEMPO) from stable nitroxide radicals were the most effective inhibitors. Also, the growth percentage of DTMBP, BHT, 4-hydroxy-TEMPO, and 4-oxo-TEMPO after 4 h were 16.40, 42.50, 24.85, and 46.8, respectively. In addition, the conversion percentage of DTMBP, BHT, 4-hydroxy-TEMPO, and 4-oxo-TEMPO after 4 h were obtained to be 0.048, 0.111, 0.065, and 0.134, respectively. Furthermore, the synergistic effect of these inhibitors was investigated experimentally, indicating that DTMBP/4-hydroxy-TEMPO exerted the best synergistic effects on the inhibition of polymerization. The optimum inhibition effect was observed at the blend of 4-hydroxy-TEMPO (25 wt.%) and DTMBP (75 wt.%) corresponding to 6.8% polymer growth after 4 h. View Full-Text
Keywords: density functional theory; inhibitors; phenolic; stable nitroxide radicals; styrene; polymerization density functional theory; inhibitors; phenolic; stable nitroxide radicals; styrene; polymerization
Show Figures

Graphical abstract

MDPI and ACS Style

Darvishi, A.; Rahimpour, M.R.; Raeissi, S. A Theoretical and Experimental Study for Screening Inhibitors for Styrene Polymerization. Processes 2019, 7, 677.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop