Multiscale simulations for polymer melt spinning process using Kremer–Grest CG model and continuous fluid mechanics model

Xu, Yan; Hamada, Yuji; Taniguchi, Takashi

doi:10.1016/j.jnnfm.2024.105195

Cited by 2 publications

(1 citation statement)

References 26 publications

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“…Table provides details of the three distinct melt systems with different terminal groups (see Figure ). Molecular modeling and MD simulations have been invaluable in investigating the mechanical and chemical properties of polymers, complementing experimental studies. ,− In our recent research, − we employed a multiscale approach to explore the interactions of terminal groups in the cis -1,4-PI chain, which was recently generated as reported by Choi et al In the current study, we focus on cis -1,4-PI with ω-terminal and two distinct types of α′ terminals, namely, the α6-terminal group and the PO 4 terminal group. In addition, as a reference melt system, we also consider a melt system of hydrogen-terminated cis -1,4-PI ( H PI H ).…”

Section: Introductionmentioning

confidence: 99%

Exploring the Role of Hydroxy- and Phosphate-Terminated cis-1,4-Polyisoprene Chains in the Formation of Physical Junction Points in Natural Rubber: Insights from Molecular Dynamics Simulations

Dixit,

Taniguchi

2024

ACS Polym. Au

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This study elucidates the pivotal role of terminal structures in cis-1,4-polyisoprene (PI) chains, contributing to the exceptional mechanical properties of Hevea natural rubber (NR). NR's unique networking structure, crucial for crack resistance, elasticity, and strain-induced crystallization, involves two terminal groups, ω and α. The proposed ω terminal structure is dimethyl allyl-(trans-1,4-isoprene) 2 , and α terminals exist in various forms, including hydroxy, ester, and phosphate groups. Among others, we investigated three types of cis-1,4-PI with different terminal combinations: H PI H (pure PI with H terminal), ω PI α6 (PI with ω and α6 terminals), and ω PI POd 4 (PI with ω and PO 4 terminals) and revealed significant dynamics variations. Hydrogen bonds between α6 and α6 and PO 4 and PO 4 residues in ω PI α6 and ω PI POd 4 systems induce slower dynamics of hydroxy-and phosphate-terminated PI chains. Associations between α6 and α6 and PO 4 and PO 4 terminals are markedly stronger than ω and ω, and hydrogen terminals in H PI H and ω PI α6,POd 4 systems. Phosphate terminals exhibit a stronger mutual association than hydroxy terminals. Potentials of mean force analysis and cluster-formation-fraction computations reveal stable clusters in ω PI α6 and ω PI POd 4 , supporting the formation of polar aggregates (physical junction points). Notably, phosphate terminal groups facilitate large and highly stable phosphate polar aggregates, crucial for the natural networking structure responsible for NR's outstanding mechanical properties compared to synthetic PI rubber. This comprehensive investigation provides valuable insights into the role of terminal groups in cis-1,4-PI melt systems and their profound impact on the mechanical properties of NR.

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Section: Introductionmentioning

confidence: 99%

Exploring the Role of Hydroxy- and Phosphate-Terminated cis-1,4-Polyisoprene Chains in the Formation of Physical Junction Points in Natural Rubber: Insights from Molecular Dynamics Simulations

Dixit,

Taniguchi

2024

ACS Polym. Au

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Recent developments on multiscale simulations for rheology and complex flow of polymers

Sato,

Yoshimoto

2024

Korea-Aust. Rheol. J.

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This review summarized the multiscale simulation (MSS) methods for polymeric liquids. Since polymeric liquids have multiscale characteristics of monomeric, mesoscopic, and macroscopic flow scales, MSSs that relate different hierarchical levels are adequate to reproduce flow properties accurately. Our review includes pioneering studies to the most advanced MSS studies on rheology predictions and flow simulations of polymeric liquids. We discuss two major types of MSS methods: the bottom-up and model-embedded MSS methods. The former method mainly connects all-atom molecular dynamics models and mesoscopic models to predict rheological properties. In contrast, the latter method, where a microscopic or mesoscopic model is embedded in a macroscopic computational domain, is designed to predict macroscopic flow properties. Finally, we also discuss MSS methods using machine learning techniques. Graphical abstract

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Multiscale simulations for polymer melt spinning process using Kremer–Grest CG model and continuous fluid mechanics model

Cited by 2 publications

References 26 publications

Exploring the Role of Hydroxy- and Phosphate-Terminated cis-1,4-Polyisoprene Chains in the Formation of Physical Junction Points in Natural Rubber: Insights from Molecular Dynamics Simulations

Exploring the Role of Hydroxy- and Phosphate-Terminated cis-1,4-Polyisoprene Chains in the Formation of Physical Junction Points in Natural Rubber: Insights from Molecular Dynamics Simulations

Recent developments on multiscale simulations for rheology and complex flow of polymers

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