On O2 gas permeability of PP/PLA/clay nanocomposites: A molecular dynamic simulation approach

Ebadi‐Dehaghani, Hassan; Barikani, Mehdi; Khonakdar, Hossein Ali; Jafari, Seyed Hassan; Wagenknecht, Udo; Heinrich, Gert

doi:10.1016/j.polymertesting.2015.05.010

Cited by 49 publications

(44 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…These coordinates as a function of time indicate the itinerary of the system. The system has alteration at the first while reaching to an equilibrium state thereupon and most of the macroscopic properties such as diffusion can be deciphered by averaging over an equilibrium itinerary . With the help of MD simulation, the diffusivity of gases through organic solvents and polymers can be computed by specifying the mean square displacement (MSD) of the gases in the materials.…”

Section: Characterizationmentioning

confidence: 99%

“…In long periods of times, MDS behaves as a linear function of time and the diffusion coefficient can be calculated using Einstein equation

D = \frac{1}{6 N} \lim_{t \to \infty} \frac{d}{d t} true(\sum_{i}^{N} {true[r_{i} (t) - r_{i} (0) true]}^{2} true)

where, (| r ( t ) − r (0)|) represents the displacement of permeating gases from their primitive positions. From the slope of the plot of the MSD against time t , the diffusion coefficient, D , is achieved …”

Section: Characterizationmentioning

confidence: 99%

“…The MSD of the gases is calculated via MD simulation according to Charati and Stern method using Materials Studio 6.0 (Accelrys Software Inc., San Diego, CA). All the steps of simulation and the procedure are elucidated comprehensively in our previous work …”

Section: Characterizationmentioning

confidence: 99%

“…The dispersion and exfoliation of these layered nanoparticles in the polymeric matrix not only affect the barrier properties of these nanocomposites but also has a determining effect on mechanical properties. Employing a proper compatibilizer can improve the dispersion and exfoliation of nanoparticles leading to higher barrier properties . In this regard, permeability results for oxygen and nitrogen for nanocomposite thin films of PLA/graphene oxide (GO) and graphene nanoplatelets (GNP) that were performed by Pinto et al .…”

Section: Introductionmentioning

confidence: 99%

“…This group also explored oxygen gas permeability in PP/PLA/clay nanocomposite films and its dependency on the composition of the system, clay loading, state of clay dispersion controlled by compatibilization, and crystallization behavior induced by changing the composition and clay incorporation. Moreover, molecular dynamics (MD) simulation of oxygen permeability was accomplished for the neat polymers and the blends . Furthermore, the barrier properties of blends can be predicted by MD simulation which gives a theoretical insight into the diffusion of gases through polymeric films …”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Temperature dependency of gas barrier properties of biodegradable PP/PLA/nanoclay films: Experimental analyses with a molecular dynamics simulation approach

Salehi

Jafari

Khonakdar

et al. 2018

J of Applied Polymer Sci

Self Cite

View full text Add to dashboard Cite

Polypropylene (PP)/poly(lactic acid) (PLA)/clay nanocomposite films with various compositions (PP‐rich and PLA‐rich) were prepared. Their structural and barrier properties against CO2, O2, and N2 were investigated. The microstructure of the nanocomposites was studied by scanning electron microscopy, transmission electron microscopy, and wide angle X‐ray scattering. The PP‐rich with 75/25 composition revealed the best barrier properties against all the gases which could be justified according to its microstructure. Selectivity of O2/N2 and CO2/N2 was also measured. It was found that the addition of nanoclay as a gas barrier component reduced the permeability in both systems. The permselectivity was also reduced in the PP‐rich films while it was increased in the PLA‐rich system. Moreover, the temperature dependency of permeability, selectivity, and permselectivity for PP, PLA, and PP/PLA (75/25) samples was examined. The results showed that the temperature dependence of permeability obeyed an Arrhenius equation and order of activation energy of permeability for O2, CO2, and N2 gases was found to be EP < EP/PLA < EPLA. According to solubility measurements, the order of solubility coefficient for gases was as follows: CO2 > O2 > N2. Finally, the molecular dynamics (MD) simulation was performed to estimate the diffusivity coefficients of the gases and showed that solubility increases with increasing temperature, which was in accordance with the experiments. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46665.

show abstract

Section: Characterizationmentioning

confidence: 99%

“…In long periods of times, MDS behaves as a linear function of time and the diffusion coefficient can be calculated using Einstein equation