Polymers of intrinsic microporosity for gas permeation: a molecular simulation study

Fang, Wei-Jie; Zhang, Liling; Jiang, Jianwen

doi:10.1080/08927022.2010.498828

Cited by 51 publications

(42 citation statements)

References 55 publications

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“…In contrast to other simulation studies addressing membrane properties (e.g. for PIM-1 36,37 ), we attempt to describe the sorption behaviour over a wide range of pressures up to 50 bar taking into account the swelling induced by the pentrant molecules.…”

Section: Molecular Modeling Of Glassy Polymersmentioning

confidence: 99%

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Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations

Holck

Böhning

Heuchel

et al. 2013

Journal of Membrane Science

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Section: Molecular Modeling Of Glassy Polymersmentioning

confidence: 99%

“…In order to compare our experimental data on PIM-1 with results from Fang et al 36 35 have to be taken into account.…”

Section: Calculation Of Sorption Isothermsmentioning

confidence: 99%

Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations

Holck

Böhning

Heuchel

et al. 2013

Journal of Membrane Science

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“…There have been several studies centered around calculating permeation in glassy polymers through simulation [ 10 , 11 , 12 , 13 ]. Of relevance to this work are simulations of high free-volume polymers, such as PIM-1 (polymer of intrinsic microporosity) [ 14 , 15 , 16 , 17 , 18 ]. Solubility is usually determined from an adsorption isotherm obtained from a grand canonical Monte Carlo (GCMC) simulation, where the periodic image of the bulk polymer is in virtual contact with a reservoir of the gas of interest.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the independent computational assessment of diffusivity and solubility is a weakness if the determined diffusivities correspond to the zero pressure limit. The combination of these uncertainties leads to large errors [ 14 , 15 , 17 ] and over-prediction of permeabilities. Alternatively, modeling of small molecule diffusion processes in high free-volume polymers has been performed with techniques based on transition state theory [ 11 , 16 ], but the approach does not yet account for the internal flexibility of the polymer facilitating transport.…”

Section: Introductionmentioning

confidence: 99%

In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1

et al. 2015

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We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high free-volume polymer sample, and it demonstrates how permeability and solubility can be obtained coherently from a single simulation. Solubilities in particular can be obtained to a very high degree of confidence and within experimental inaccuracies. Furthermore, the simulations make it possible to obtain very specific information on the diffusion dynamics of penetrant molecules and yield detailed maps of gas occupancy, which are akin to a digital tomographic scan of the polymer network. In addition to determining permeability and solubility directly from NEMD simulations, the results shed light on the permeation mechanism of the penetrant gases, suggesting that the relative openness of the microporous topology promotes the anomalous diffusion of penetrant gases, which entails a deviation from the pore hopping mechanism usually observed in gas diffusion in polymers.

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“…The application of packing simulation to understand and predict the performance of PIMs as gas separation membranes (see below) is also an active area of research [100][101][102]. However, it should be noted that, at present, simulations of PIM packing do not take into account polymer dynamics, which are important for the accurate prediction of gas diffusivities, nor do they give information on possible swelling effects due to gas adsorption.…”

Section: Computer Simulationmentioning

confidence: 99%

Polymers of Intrinsic Microporosity

McKeown

2012

ISRN Materials Science

184

136

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This paper focuses on polymers that demonstrate microporosity without possessing a network of covalent bonds-the so-called polymers of intrinsic microporosity (PIM). PIMs combine solution processability and microporosity with structural diversity and have proven utility for making membranes and sensors. After a historical account of the development of PIMs, their synthesis is described along with a comprehensive review of the PIMs that have been prepared to date. The important methods of characterising intrinsic microporosity, such as gas absorption, are outlined and structure-property relationships explained. Finally, the applications of PIMs as sensors and membranes for gas and vapour separations, organic nanofiltration, and pervaporation are described.

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Polymers of intrinsic microporosity for gas permeation: a molecular simulation study

Cited by 51 publications

References 55 publications

Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations

Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations

In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1

Polymers of Intrinsic Microporosity

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