Molecular Simulation of Oxygen Adsorption and Diffusion in Polypropylene

Chang-Gui, TAO; Han, Feng; Zhou, Jian; Ling-Hong, LV; Lu, Xiaohua

doi:10.3866/pku.whxb20090719

Cited by 54 publications

(4 citation statements)

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“…In comparison, for higher temperatures, i.e. 298 K and 328 K, one can clearly see that D is increased by a factor of three for T = 298 K and further increased by a factor of seven at T = 328 K. This is consistent with the expected higher mobility of the penetrants when iPP becomes softer and with the finding of Chang-Gui et al that D increases for O 2 in PP with increasing temperature [21].…”

Section: Clustering Of H 2 O and H 2 Osupporting

confidence: 88%

“…Karahman and Abu-Sharkh reported that the moisture uptake was negligible and not significant enough to be published. [21] and PE [22]. The interaction and therefore the binding forces between the polymer and O 2 decreases with increasing temperature.…”

Section: Sorption Loading Analysismentioning

confidence: 99%

“…More recently in 2009 Chang-Gui et al and in 2010 Rong et al calculated the diffusion coefficient of O 2 in PP [21], PE, iPP and poly(vinyl chloride) (PVC) [22] by means of MD. Furthermore, by using a Grand canonical Monte Carlo (GCMC) approach they were able to determine the number of O 2 molecules absorbed in PP [21] and PE [22]. In 2013 Börjesson et al calculated the solubility, diffusion coefficients, and the permeation of O 2 and H 2 O in PE using an MD and MC approach [23].…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature

2022

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Molecular dynamics (MD) simulations in the canonical (NVT) and the isothermal-isobaric (NPT) ensemble using COMPASS III molecular force fields were performed to study the penetrant diffusion of water (H2O), hydrogen peroxide (H2O2) and oxygen (O2) in isotactic polypropylene (iPP) and hydrogen (H2) in iPP and atactic polypropylene (aPP) for time intervals up to 11 ns and in the case of H2O2 up to 22 ns. We found robust cluster formation in the case of H2O and H2O2. Further, the diffusion coefficients for all these systems were estimated by mean-square displacement analysis. Our results are consistent with previously published experimental and computational data except for the diffusion of H2 in polypropylene where our results are one and two orders of magnitude higher, respectively. Grand Canonical Monte Carlo (GCMC) simulations were used to determine the sorption loading and saturation concentration of H2O, O2 and H2 in iPP, where we find good agreement for H2O with experimental results. By means of MD simulation the glass transition temperature (Tg) of iPP was estimated to 273.66 ± 4.21 K which is consistent with previously published experimental results.

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Section: Clustering Of H 2 O and H 2 Osupporting

confidence: 88%

Section: Sorption Loading Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature

2022

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“…Due to the fast development of high-speed computational facilities in recent years, MD becomes a powerful tool for predicting diffusion constants of gas in natural and synthetic polymers at room temperature, and it can be utilized to describe the complex transport mechanism 18,19 . For example, Tao et al 20 discussed the effect of polymerization degree of polypropylene on the diffusion coefficient of oxygen. Lü et al 21 calculated the diffusion coefficients of the oxygen molecules in NaOH and KOH solutions.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Gas Transport in Amorphous Polyisoprene

Lu¹,

国防科学技术大学机电工程与自动化学院²,

Chen³

et al. 2016

Acta Physico-Chimica Sinica

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Molecular dynamics (MD) simulations were performed to study the transport properties of gases (oxygen, nitrogen, and methane) in amorphous cis-1,4-polyisoprene over a wide range of temperatures. The COMPASS force field was used as the molecular mechanics force field in the simulations. Experimental values of density and glass transition temperature were successfully reproduced using the atomistic potentials determined by COMPASS. Diffusion coefficients were determined from long NVT simulation times (up to 3 or 1.5 ns) in the temperature range of 278-378 K. The diffusion coefficients calculated from the Einstein relationship agree well with available experimental data. Further studies on the temperature dependence of diffusion coefficients indicate that curvature is observed in the Arrhenius plot of diffusivity versus inverse temperature for methane, but the plots are linear over the investigated temperature range for oxygen and nitrogen. These simulation results are useful to understand the temperature dependence of diffusion coefficients, and provide a basis for the determination of diffusion coefficients at high temperatures and the modeling of thermo-oxidative degradation of polyisoprene.

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Permeation Characteristic Comparison of the Components in the Rejuvenation Liquid of Polyethylene

Tao,

Gong,

et al. 2024

Lecture Notes in Electrical Engineering

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Molecular Simulation of Oxygen Adsorption and Diffusion in Polypropylene

Cited by 54 publications

References 0 publications

Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature

Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature

Molecular Dynamics Simulation of Gas Transport in Amorphous Polyisoprene

Permeation Characteristic Comparison of the Components in the Rejuvenation Liquid of Polyethylene

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