Masoud Soroush

Sriraj Srinivasan10
Andrew M Rappe10
Myung Won Lee3
10Sriraj Srinivasan
10Andrew M Rappe
3Myung Won Lee
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This paper presents computational evidence for the occurrence of diradical mechanism of self-initiation in thermal polymerization of methyl methacrylate. Two self-initiation mechanisms of interest were explored with first-principles density functional theory calculations. Singlet and triplet potential energy surfaces were constructed. The formation of two(More)
In this study, the mechanism of self-initiation in spontaneous thermal polymerization of ethyl and n-butyl acrylate is explored using first-principles calculations. Density functional theory (with B3LYP functional and 6-31G* basis set) was used to study [4 + 2] and [2 + 2] cycloaddition reactions on the singlet and triplet potential energy surfaces.(More)
The increasingly aggressive global competition for the production of higher quality polymer products at lower costs, along with a general trend away from new capital investments in the U.S., has placed considerable pressure on the process engineers in the U.S. to operate the existing polymer plants more efficiently and to use the same plant for the(More)
This paper presents a systematic computational study of the mechanism of cyclohexanone-monomer co-initiation in high-temperature homopolymerization of methyl acrylate (MA) and methyl methacrylate (MMA). Previous experimental studies of spontaneous thermal homopolymerization of MA and MMA showed higher monomer conversion in the presence of cyclohexanone than(More)
— This paper presents a macroscopic mechanistic mathematical modeling and optimization study of a batch polymerization reactor in which self-initiated free-radical poly-merization of n-butyl acrylate at 140 and 160 • C takes place. The model is obtained using a comprehensive free-radical polymerization reaction mechanism. The rate constant of the monomer(More)
This article presents a computational study of chain transfer to monomer (CTM) reactions in self-initiated high-temperature homopolymerization of alkyl acrylates (methyl, ethyl, and n-butyl acrylate). Several mechanisms of CTM are studied. The effects of the length of live polymer chains and the type of monoradical that initiated the live polymer chains on(More)
This computational study deals with the mechanism of spontaneous initiation in thermal polymerization of alkyl acrylates (e.g., methyl, ethyl, and n-butyl acrylate). The mechanism is presently still unknown. Density-functional theory (DFT) and Møller-Plesset (MP2) calculations are used to explore the Flory and Mayo mechanisms of self-initiation in methyl(More)
A spin-forbidden reaction is a reaction in which the total electronic spin-state changes. The standard transition-state theory that assumes a reaction occurs on a single potential energy surface with spin-conservation cannot be applied to a spin-forbidden reaction directly. In this work, we derive the crossing coefficient based on the(More)
This computational and theoretical study deals with chain transfer to solvent (CTS) reactions of methyl acrylate (MA), ethyl acrylate (EA), and n-butyl acrylate (n-BA) self-initiated homopolymerization in solvents such as butanol (polar, protic), methyl ethyl ketone (MEK) (polar, aprotic), and p-xylene (nonpolar). The results indicate that abstraction of a(More)