An Insight into molecular structure and properties of flexible amorphous polymers: A molecular dynamics simulation approach

Saha, Subhabrata; Bhowmick, Anil K.

doi:10.1002/app.47457

Cited by 36 publications

(24 citation statements)

References 27 publications

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“…It is one of particular significance to assess their translation dynamics over broad time scales t [33]. r(t) and r(0) are the positions of the center of mass of chains at time t and 0, respectively.…”

Section: Methodsmentioning

confidence: 99%

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Zhou

Fang

Cao³

2021

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In this study, the rheological properties and physical significations of an incompressible viscoelastic (inCVE) the inCVE model was investigated by employing molecular dynamics calculations. Polypropylene (PP) and polystyrene (PS) polymers were selected as candidate materials, the corresponding cell models consisting of five chains of 80 (PP) and 30 (PS) units were built successively. The energy minimization and anneal treatment were launched to optimize the unfavorable structures. The periodic boundary condition, COMPASS force field and the Velocity-Verlet algorithm were employed to calculate the shear flow behavior of chains. The sample data were collected and fitted based on the Matlab platform, and the analysis of the variance (ANOVA) method was performed to determine the validity of the model. Experimental results reveal that the inCVE model matches well with the pseudo-plastic fluids. Compared with the Ostwald-de Waele power law model and Cross model, it is effective and robust, and exhibits a three-stage rheological characteristic. Moreover, it characterizes the stress yield, activation energy, temperature dependence and viscoelastic response of polymers.

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Section: Methodsmentioning

confidence: 99%

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Zhou

Fang

Cao³

2021

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“…Thus the self‐diffusion coefficient (D s ), depicting the macroscopic transport of polymer chains in the presences of NP, can be estimated from the MSD and the Einstein relation as per equations 26 and 27, respectively. The larger the slope in the time curve, the fiercer the polymer chain mobility and hence feebler the polymer‘s thermal stability [131–134]

true M S D = ⟨ {(|| {boldr}_{boldi} (boldt) - {boldr}_{boldi} (0))}^{2} ⟩

true D_{s} = \frac{1}{6 boldN} \lim_{boldt \to \infty} \frac{d}{dt} \sum_{boldi = 1}^{N} ⟨ {|r_{i} ((), t) - r_{i} ((), 0)|}^{2} ⟩

…”

Section: Molecular Evolution Of Interface Structure and Dynamics In Model Pncsmentioning

confidence: 99%

Interface Structure and Dynamics in Polymer‐Nanoparticle Hybrids: A Review on Molecular Mechanisms Underlying the Improved Interfaces

Sattar

2021

ChemistrySelect

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In a nano‐assembly of soft polymer chains and hard filler nanoparticles (NPs), the intermolecular interactions at the polymer‐filler interface lead to variations in viscoelastic properties in the vicinity of the NP surface. However, unravelling the molecular parameters controlling the entropic and enthalpic interactions, including polymer chain conformation, dynamics, dispersion mechanisms and confinement effects across the interfacial region, has been remote and challenging. Even though the polymer‘s molecular structure and the NPs surface chemistry contribute to these interfacial interactions, the underlying mechanism behind the enhanced dynamic‐mechanical performance is still a hot topic of debate. By controlling the chemistry of NPs and polymer matrix in model nanocomposites, many efforts have been made in elucidating the physical origin of the structure and dynamics of the interfacial polymer layer with estimates varying from 1 to 10 nm around the spherical NPs. Therefore, understanding the interface structure and dynamics influenced by polymer‐NP interaction is of great technological importance. In this article, the latest polymer‐particle interface literature developments are reviewed where computational simulations, calorimetry, and dielectric spectroscopy studies have been used to examine the constraints levied by the interface structure on segmental relaxation dynamics of polymer chains in the vicinity of NP surface.

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“…The initial temperature was 300 K, and the mid-cycle temperature was 600 K. Three annealing cycles were performed, and the total number of steps was 3.6 × 10 5 . After the annealing, the internal stress of cell decreased, and the unreasonable structure during cell construction was eliminated [36]. Then, the NPT MD simulation was performed for 1000 ps to reach balance and the other constant volume and temperature ensemble (NVT) MD simulation of 100 ns was performed to ensure the convergence of the MD simulation for diffusion analysis.…”

Section: Molecular Simulation Detailsmentioning

confidence: 99%

Molecular Dynamics Simulation on the Diffusion of Flavor, O2 and H2O Molecules in LDPE Film

Sun

Zhu

2019

Materials

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The diffusion of five flavor organic molecules, including D-limonene, myrcene, ethyl hexanoate, 2-nonanone, and linalool in low density polyethylene (LDPE) film were investigated by combined experimental and molecular dynamics (MD) simulation studies. The diffusion coefficients derived from the prediction model, experimental determination, and MD simulation were compared, and the related microscopic diffusion mechanism was investigated. The effects of the presence of the flavor organic molecules on the diffusion of O2 and H2O in polyethylene (PE) were also studied by MD simulation. Results show that: The diffusion of five flavor molecules in LDPE is well followed to Fick’s second law by the immersion experiment; MD simulation indicates the dual mode diffusion mechanism of the flavor molecules is in LDPE; the diffusion coefficients from MD simulation are close to those from the experimental determination, but are slightly larger than those values; the presence of the flavor organic molecules hinders the diffusion of O2 and H2O, which can be well explained from the fraction of free volume (FFV) and interaction energy calculation results derived from MD simulation.

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An Insight into molecular structure and properties of flexible amorphous polymers: A molecular dynamics simulation approach

Cited by 36 publications

References 27 publications

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Interface Structure and Dynamics in Polymer‐Nanoparticle Hybrids: A Review on Molecular Mechanisms Underlying the Improved Interfaces

Molecular Dynamics Simulation on the Diffusion of Flavor, O2 and H2O Molecules in LDPE Film

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