Molecular simulation of an initial stage of the ordered-structure formation of linear and ring polymers upon cooling from the melts

Jamornsuriya, Supanont; Vao‐soongnern, Visit

doi:10.1016/j.molliq.2022.119833

Cited by 7 publications

(4 citation statements)

References 39 publications

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“…Equilibration run was performed for 10 million Monte Carlo steps (MCS) at each stepwise cooling temperature (473 K → 400 K → 350 K → 298 K). [ 33 ]. One MCS was equivalent to an attempt to move each monomer bead in the system, by average.…”

Section: Methodsmentioning

confidence: 99%

“…This MC simulation method has been used to investigate polymer crystallization such as PE nanofilm, nanofiber, nanoparticle, and recently with cyclic PE. [ 30–33 ] In the current communication, this MC simulation is applied to investigate the crystallization of PE nanocomposites during an initial stage of crystallization upon cooling from the melts with the focus on the effect of polymer–nanofiller interaction on the ordered structure formation. In particular, PE nanocomposites filled with the spherical nanofiller of comparable chain dimensions with different polymer–surface interaction is investigated.…”

Section: Introductionmentioning

confidence: 99%

“…This MC simulation method has been used to investigate polymer crystallization such as PE nanofilm, nanofiber, nanoparticle, and recently with cyclic PE. [30][31][32][33] In the current communication, this MC simulation is applied to investigate the crystallization of PE nanocomposites during an initial stage of crystallization upon Table 1. Intermolecular non-bonded interaction of coarse-grained C 2 H 4 beads at each temperatures.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Simulation of the Crystallization of Polyethylene Nanocomposites: The Effect of Surface Affinity of Nanofillers

Rueangsri

Vao‐soongnern

2023

Macromolecular Symposia

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Monte Carlo simulation of coarse‐grained models is used to investigate the effect of polymer–nanofiller interaction on the structural formation of polyethylene nanocomposites with stepwise cooling from the melts. Polyethylene (PE) is represented by the rotational isomeric state (RIS) model and the Lennard–Jones potential function for intrachain energetics and non‐bonded interactions, respectively. Crystallization is monitored using the fraction of trans state and the orientation order parameter at bond and chain scale. The results show that PE nanocomposites with repulsive polymer–surface interaction can enhance faster structural formation and induce larger degree of the ordered structures. On the other hand, nanofiller with attractive polymer–surface interaction causes the chain with lower amount of trans conformation resulted in less ordered structures.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular Simulation of the Crystallization of Polyethylene Nanocomposites: The Effect of Surface Affinity of Nanofillers

Rueangsri

Vao‐soongnern

2023

Macromolecular Symposia

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“…Previous efforts have used MD simulations to understand the influence of nanoconfinement on the thermomechanical properties of amorphous polymer systems [ 39 , 40 , 41 ]. Additionally, MD simulations have been previously applied to study polymer crystallization [ 42 , 43 , 44 , 45 , 46 ]. However, only a small number have investigated the crystallization of polymers under nanoconfinement.…”

Section: Introductionmentioning

confidence: 99%

Unveiling the Nanoconfinement Effect on Crystallization of Semicrystalline Polymers Using Coarse-Grained Molecular Dynamics Simulations

Yang,

Chen,

Yang

et al. 2024

Polymers

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Semicrystalline polymers under nanoconfinement show distinct structural and thermomechanical properties compared to their bulk counterparts. Despite extensive research on semicrystalline polymers under nanoconfinement, the nanoconfinement effect on the local crystallization process and the unique structural evolution of such polymers have not been fully understood. In this study, we unveil such effects by using coarse-grained molecular dynamics simulations to study the crystallization process of a model semicrystalline polymer—polyvinyl alcohol (PVA)—under different levels of nanoconfinement induced by nanoparticles that are represented implicitly. We quantify in detail the evolution of the degree of crystallinity (XC) of PVA and examine distinct crystalline regions from simulation results. The results show that nanoconfinement can promote the crystallization process, especially at the early stage, and the interfaces between nanoparticles and polymer can function as crystallite nucleation sites. In general, the final XC of PVA increases with the levels of nanoconfinement. Further, nanoconfined cases show region-dependent XC with higher and earlier increase of XC in regions closer to the interfaces. By tracking region-dependent XC evolution, our results indicate that nanoconfinement can lead to a heterogenous crystallization process with a second-stage crystallite nucleation in regions further away from the interfaces. In addition, our results show that even under very high cooling rates, the nanoconfinement still promotes the crystallization of PVA. This study provides important insights into the underlying mechanisms for the intricate interplay between nanoconfinement and the crystallization behaviors of semicrystalline polymer, with the potential to guide the design and characterization of semicrystalline polymer-based nanocomposites.

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Molecular simulation of the structural formation of mono- and bidisperse polyethylene upon cooling from the melts

Vao‐soongnern

Sukhonthamethirat

Rueangsri

et al. 2023

Journal of Molecular Liquids

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Molecular simulation of an initial stage of the ordered-structure formation of linear and ring polymers upon cooling from the melts

Cited by 7 publications

References 39 publications

Molecular Simulation of the Crystallization of Polyethylene Nanocomposites: The Effect of Surface Affinity of Nanofillers

Molecular Simulation of the Crystallization of Polyethylene Nanocomposites: The Effect of Surface Affinity of Nanofillers

Unveiling the Nanoconfinement Effect on Crystallization of Semicrystalline Polymers Using Coarse-Grained Molecular Dynamics Simulations

Molecular simulation of the structural formation of mono- and bidisperse polyethylene upon cooling from the melts

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