Molecular dynamics simulation of diffusion and permeation of gases in polystyrene

Mozaffari, Farkhondeh; Eslami, Hossein; Moghadasi, Jalil

doi:10.1016/j.polymer.2009.10.072

Cited by 88 publications

(80 citation statements)

References 64 publications

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“…We have also compared our calculated permeability coefficients of a number of gases in polystyrene (Mozaffari et al, 2010) with experimental values (Csernica et al, 1987) and with simulation results by Kucukpinar and Doruker (2003). The results in Table 1 indicate that the calculated values are in good agreement with experiment.…”

Section: Permeation In Polymersmentioning

confidence: 53%

“…The results in Table 1 indicate that the calculated values are in good agreement with experiment. The results indicate that polystyrene is much permeable to CO 2 , compared to other gases studied by Mozaffari et al (2010), because of the higher solubility coefficient of CO 2 in polystyrene and its relatively higher diffusion coefficient. On the other hand, polystyrene is less permeable to the biggest penetrant molecule studied, propane, because of its very small diffusion coefficient.…”

Section: Permeation In Polymersmentioning

confidence: 84%

“…Computer modeling of molecular systems at a detailed atomistic level has become a standard tool in investigation of sorption and diffusion of small molecules in polymeric media (Müller-Plathe, 1991, Milano et al, 2002, Mozaffari et al 2010. MD simulation is a useful tool for exploring the structure and properties of bulk amorphous polymers.…”

Section: Diffusion In Polymersmentioning

confidence: 99%

“…Due to the recent development of improved force fields and the wider availability of sophisticated commercial softwares and high-speed computing facilities, attention is shifting to direct to the more challenging task of simulating the slower diffusional processes occurring in glassy polymers (Han & Boyd, 1996, Milano et al , 2002, Lime at al., 2003, Mozaffari et al, 2010. In the following section we present the MD simulation results done recently by the authors on the diffusion of gases in polystyrene over a wide range of temperatures and pressures.…”

Section: Diffusion In Polymersmentioning

confidence: 99%

“…Recently we have studied the diffusion mechanism of some gases in polystyrene over a wide range of temperatures, ranging from below the glass transition temperature to temperatures well above the glass transition temperature (Mozaffari et al, 2010). Center-ofmass mean-square displacements have been measured during the simulation to calculate the diffusion coefficients.…”

Section: Simulation Of Diffusion In Polymers (Case Study)mentioning

confidence: 99%

See 4 more Smart Citations

Molecular Dynamics Simulation of Permeation in Polymers

Eslami¹,

Mehdipour²

2012

Molecular Dynamics - Studies of Synthetic and Biological Macromolecules

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Section: Permeation In Polymersmentioning

confidence: 53%

Section: Permeation In Polymersmentioning

confidence: 84%

Section: Diffusion In Polymersmentioning

confidence: 99%

Section: Diffusion In Polymersmentioning

confidence: 99%

Section: Simulation Of Diffusion In Polymers (Case Study)mentioning

confidence: 99%

See 3 more Smart Citations

Molecular Dynamics Simulation of Permeation in Polymers

Eslami¹,

Mehdipour²

2012

Molecular Dynamics - Studies of Synthetic and Biological Macromolecules

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Influence of flexible oligo(tetrafluoroethene) segment on the sorption and diffusion of carbon dioxide in poly(amide‐imide) membranes

Chen

Huang

Liu

et al. 2010

J of Applied Polymer Sci

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Molecular simulations have been used to study the sorption and diffusion properties of carbon dioxide in a series of poly (amide-imide) (PAI) membranes containing oligo(tetrafluoroethene) segment with various numbers (n ¼ 0, 1, 2, 3, and 4) of tetrafluoroethene units. The solubility and self-diffusion coefficients were computed by the Grand Canonical Monte Carlo (GCMC) method and molecular dynamics (MD) simulations respectively. It was found that increasing the fluorine content of the polymer membrane reduced the associated glass transition temperature (T g ) and led to an increase in diffusion coefficient of carbon dioxide. Results indicate that penetrant molecule's diffusion coefficient is strongly dependent on chain mobility. It is also noticed that the radial distribution functions (RDFs) are inconsistent with the d-spacings of PAIs calculated form X-ray data. This is also thought to be tied to the number of degrees of freedom of the chain. Finally, this study gives a useful insight into how PAIs with high fluorine content can be tailored with a high permeability to carbon dioxide.

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Diffusivity of alcohols in amorphous polystyrene

Bernardo

2012

J of Applied Polymer Sci

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Gravimetry is used to study the diffusion of a homologous series of alcohols (C n , with n ¼ 1, 2, 3, 4, 6, 10, and 16) in amorphous polystyrene at temperatures from 35 to 145 C, that is both below and above the polymer glass transition temperature of 100 C. All the mass uptake results are well described by a simple Fickian model (for t < t 1/2 ) and are used to calculate the corresponding diffusion coefficients using the thin-film approximation. At any particular temperature, the alcohols C n with n ¼ 3, 4, and 6 possess very similar diffusivities despite the fact that the chain length doubles from C 3 to C 6 . This peculiar diffusivity behavior is explained based on the variation of the polymer-solvent chemical affinity along the homologous series. As expected, at any particular temperature, the diffusivity decreases considerably from C 6 to C 10 and from C 10 to C 16 . For each alcohol, its log(D) increases linearly with the decrease in liquid viscosity associated with an increase in temperature.

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Molecular dynamics simulation of diffusion and permeation of gases in polystyrene

Cited by 88 publications

References 64 publications

Molecular Dynamics Simulation of Permeation in Polymers

Molecular Dynamics Simulation of Permeation in Polymers

Influence of flexible oligo(tetrafluoroethene) segment on the sorption and diffusion of carbon dioxide in poly(amide‐imide) membranes

Diffusivity of alcohols in amorphous polystyrene

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