Abstract
In this paper, we developed a reactive molecular dynamics (RMD) scheme to simulate the Self-Stable Precipitation (SP) polymerization of 1-pentene and cyclopentene (C5) with maleic anhydride (MAn) in an all-atom resolution. We studied the chain propagation mechanism by tracking the changes in molecular conformation and analyzing end-to-end distance and radius of gyration. The results show that the main reason of chain termination in the reaction process was due to intramolecular cyclic entanglement, which made the active center wrapped in the center of the globular chain. After conducting the experiment in the same condition with the simulation, we found that the distribution trend and peak value of the molecular-weight-distribution curve in the simulation were consistent with experimental results. The simulated number average molecular weight (Mn) and weight average molecular weight (Mw) were in good agreement with the experiment. Moreover, the simulated molecular polydispersity index (PDI) for cyclopentene reaction with maleic anhydride was accurate, differing by 0.04 from the experimental value. These show that this model is suitable for C5–maleic anhydride self-stable precipitation polymerization and is expected to be used as a molecular weight prediction tool for other maleic anhydride self-stable precipitation polymerization system.
Highlights
Our group proposed that α-olefin and maleic anhydride can undergo a self-stable precipitation polymerization reaction in a specific solvent environment [1,2,3]
This paper proposed a new algorithm for simulating low-molecular-weight (degree of polymerization (DP) < 100) polymers in the early stage of Self-Stable Precipitation (SP)
It was found that the reason for the termination of the two chains 1-pentene–maleic anhydride
Summary
Our group proposed that α-olefin and maleic anhydride can undergo a self-stable precipitation polymerization reaction in a specific solvent environment [1,2,3]. Xing et al studied the Self-Stable Precipitation polymerization process of Vinyl Acetate and Maleic Anhydride [4,5] and investigated the influence of reaction time, monomer concentration and ratio, and effect of the reaction medium on the morphology and size of the prepared polymer microspheres. Wang et al used a fluorescence self-imaging method based on aggregation-induced luminescence to monitor the process of particle generation and growth in SP polymerization solution [8]. This method confirmed the behavior of the abovementioned nucleation and growth process
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