Exploration on structure and stability of polypropylene during heating and cooling processes in terms of molecular dynamics simulations

Guan, Wenwen; Wang, Jinjian; Zhu, Xiaolei; Lu, Xiaohua

doi:10.1016/j.comptc.2013.11.014

Cited by 7 publications

(5 citation statements)

References 42 publications

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“…During the cooling, it was observed that the peak of the probability distribution curve shifts to the left side which indicates the decrease in the R e of PP3000 due to the enwinding of the polymer chain after cooling. 13 From the above-mentioned result, it is clear that the value of the end-toend distance of i-PP calculated in the current simulation study qualitatively validates with the reported simulation work.…”

Section: End-to-end Distancesupporting

confidence: 88%

“…The results showed that the remarkable stability of amorphous PP1000−PP3000 is due to low molecular mobility and large entropy. 13 Effective transition from design to production of engineering materials, such as polymers, is typically a time-consuming and costly process that necessitates an iterative search for a specific microstructure to meet targeted properties while balancing various constraints such as material availability, manufacturability, and production cost. The significance of computers in materials design has grown significantly in recent decades owing mostly to the rapid expansion of computing power and more precise and efficient computational algorithms.…”

Section: Introductionmentioning

confidence: 99%

“…Guan et al has studied the structural, thermodynamic, and kinetic behavior of various chain lengths of polypropylene during the heating and cooling process. The results showed that the remarkable stability of amorphous PP1000–PP3000 is due to low molecular mobility and large entropy …”

Section: Introductionmentioning

confidence: 99%

“…The results showed that the remarkable stability of amorphous PP1000–PP3000 is due to low molecular mobility and large entropy. 13 …”

Section: Introductionmentioning

confidence: 99%

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Thermodynamic Insights into Variation in Thermomechanical and Physical Properties of Isotactic Polypropylene: Effect of Shear and Cooling Rates

Jawed,

Khan,

Khan

et al. 2023

ACS Omega

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In order to elucidate the effect of shear and cooling process on structural, thermomechanical, and physical properties of polymer melt, excess entropy, a thermodynamic quantity is calculated from radial distribution function generated from equilibrated parts of the molecular simulation trajectories. The structural properties are calculated, which includes the density of polypropylene melt, end to end distance, radius of gyration of the polypropylene polymer chain, and monomer−monomer radial distribution function. Non-equilibrium molecular dynamics simulation was employed to investigate the role of the applied shear rate on the properties of polypropylene. Furthermore, a range of cooling rates were employed to cool the melt. Thermomechanical properties, such as Young's modulus, and physical properties, such as glass transition temperature, were determined for different cases. Results showed that slow cooling and high shear substantially improved the Young's modulus and glass transition temperature of the i-PP. Furthermore, a two-body contribution to the excess entropy was used to elucidate the structure−property relationships in the polymer melt as well as the glassy state and the dependence of shear and cooling rate on these properties. We have used the Rosenfeld excess entropy−viscosity relationship to calculate the viscous behavior of the polymer under a steady shear condition.

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Section: End-to-end Distancesupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The results showed that the remarkable stability of amorphous PP1000–PP3000 is due to low molecular mobility and large entropy. 13 …”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Thermodynamic Insights into Variation in Thermomechanical and Physical Properties of Isotactic Polypropylene: Effect of Shear and Cooling Rates

Jawed,

Khan,

Khan

et al. 2023

ACS Omega

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“…But the majority of academic research has concentrated on macroscopic experimental aspects, which prevents the observation of the inherent microscopic mechanisms. However, molecular simulation techniques have been used to study the properties of polypropylene at the atomic and molecular levels thanks to the ongoing development of simulation and computational tools [5][6][7].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the effect and mechanism of doped nano-ZnO on the diffusion of water molecules in polypropylene

Fu,

Li,

Lei

et al. 2024

Ninth International Conference on Energy Materials and Electrical Engineering (ICEMEE 2023)

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Polypropylene (PP) is an environmentally friendly material with excellent insulating properties, making it of significant value in ultra-high-voltage cable applications. However, in practical applications, the diffusion of water molecules within cables accelerates the formation of water dendrites, which leads to the degradation of insulation performance. This study employs molecular dynamics simulation to investigate the effect of ZnO nanoparticles on the diffusion behavior of water molecules within polypropylene, and the models of unmodified and ZnO nanoparticles-doped polypropylene with varying water content are established to explore the intrinsic mechanisms at the microscopic level. The results demonstrate that the doping of ZnO nanoparticles increases the number of hydrogen bonds in the system, which increases the interaction energy between water molecules and polypropylene, effectively decreasing the water molecule diffusion coefficient. However, as the water content increases, the diffusion capability of water molecules strengthens. Additionally, an interface model of ZnO/water-containing polypropylene is created to analyze the distribution and trends of water molecules at the interface through the trajectory of their center of mass and relative concentration. This study offers reliable theoretical support for the advancement of polypropylene materials.

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Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature

Gao

Zhang

et al. 2016

J Mol Model

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A molecular level understanding of the polyethylene (PE) crystallization process was elucidated by molecular dynamics simulation of three states, with varying chain length and temperature. The process can be classified into the following three states: (1) nucleation controlled state, (2) competitive state of crystal growth process and new nuclei formation, and (3) crystal growth controlled state, which could be quantified by the evolution of nuclei number. With increasing chain length, two phenomena occur: the single crystallization mechanism changes from state (1) to (3), and the crystal size increases while the b/a axial ratio in the lateral surface decreases. These changes can be explained from a thermodynamic point of view, in that the van der Waals (vdW) interaction per CH2 unit is strengthened and more nucleation sites are generated for longer chain. Size effect (meaning different surface fractions when the chain collapses into a globule) was an important factor determining vdW energy per unit and the crystallization states of a single PE chain. On the other hand, the crystallization states were independent of chain length for short chains systems with the same size effect. In both conditions, a long chain generates multi-crystal domains, and a short chain prefers a single crystal domain. Our results not only provide molecular level evidence for crystallization states but also clarify the influence of chain length on the crystallization process.

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Exploration on structure and stability of polypropylene during heating and cooling processes in terms of molecular dynamics simulations

Cited by 7 publications

References 42 publications

Thermodynamic Insights into Variation in Thermomechanical and Physical Properties of Isotactic Polypropylene: Effect of Shear and Cooling Rates

Thermodynamic Insights into Variation in Thermomechanical and Physical Properties of Isotactic Polypropylene: Effect of Shear and Cooling Rates

Molecular dynamics simulation of the effect and mechanism of doped nano-ZnO on the diffusion of water molecules in polypropylene

Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature

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