Predicting Methane Diffusivity in Polymeric Membranes by Molecular Dynamics

M.K. Hadj-Kali; A. Bessadok-Jemai; S. Haider; Y. Alzeghayer

doi:10.4028/www.scientific.net/AMR.1119.461

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1119Predicting Methane Diffusivity in Polymeric...

Predicting Methane Diffusivity in Polymeric Membranes by Molecular Dynamics

Abstract:

Diffusion coefficients of methane (CH₄) have been obtained by Molecular Dynamics (MD) simulations combined with Einstein fluid equation. Three polymers were considered, namely polyethylene, polypropylene and poly (cis-1,4-butadiene). All calculations were performed by means of Polymer Builder and Amorphous Cell modules within Materials Studio (Accelrys). The obtained diffusivity results are within the range of published results for similar small molecules. Molecular dynamics simulations proved to be a useful tool for understanding the detailed descriptions and transport mechanisms occurring within the material.

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Periodical:

Advanced Materials Research (Volume 1119)

Pages:

461-465

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1119.461

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Online since:

July 2015

Authors:

M.K. Hadj-Kali*, A. Bessadok-Jemai, S. Haider, Y. Alzeghayer

Keywords:

Diffusivity, Molecular Dynamics Simulation, Polymeric Membrane

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References

[1] Kirk-Othmer Encyclopedia of Chemical Technology.

Google Scholar

[2] C. Lu, S. Ni, W. Chen, J. Liao, C. Zhang, A molecular modeling study on small molecule gas transportation in poly (chloro-p-xylylene), Computational Materials Science, 49, S65-S69 (2010).

DOI: 10.1016/j.commatsci.2010.01.044

Google Scholar

[3] M. Meunier Diffusion coefficients of small gas molecules in amorphous cis-1, 4-polybutadiene estimate by molecular dynamics simulations, J. Chem. Phys., 123, 134906 (2005).

DOI: 10.1063/1.2049274

Google Scholar

[4] A. R. Leach, 1996, Molecular Modelling. Addison Wesley Longman, Harlow.

Google Scholar

[5] S. K. Nath, F. A. Escobedo, and de J. J. Pablo, On the simulation of vapor-liquid equilibria for alkanes, 1998, J. Chem. Phys. 108, 9905-9911.

DOI: 10.1063/1.476429

Google Scholar

[6] M. G. Martin and J. L. Siepmann, Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes, 1998, J. Phys. Chem. B 102, 2569-2577.

DOI: 10.1021/jp972543+

Google Scholar

[7] Sun, COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications Overview with Details on Alkane and Benzene Compounds", J. Phys. Chem. B, 102 (38), 7338–7364 (1998).

DOI: 10.1021/jp980939v

Google Scholar

[8] M. P. Allen and D. J. Tildesley, 1987, Computer Simulation of Liquids, Oxford.

Google Scholar

[9] http: /accelrys. com/products/materials-studio/polymers-and-classical-simulation-software. html.

Google Scholar