DOI: 10.1063/1.462806. Molecular dynamics simulation of the transport of small molecules across a polymer membrane

Molecular dynamics simulation of the transport of small molecules across a polymer membrane

10.1063/1.462806

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The transport of small molecules through a polymer membrane is modeled using the computer simulation technique of molecular dynamics (MD). The transport coefficient is derived from a combination of the excess free energy and the diffusion constant. Both properties are derived from MD simulations, applied to helium and methane in polydimethylsiloxane (PDMS). The diffusional process appears to have the character of a jump diffusion for methane and less so for helium. Jumps are allowed by fluctuations of the size and shape of holes. Experimental diffusion constants are well reproduced. The excess free energies, determined by a particle insertion method, are lower by 5–7 kJ/mol than experimental values. It is shown that, as a result of a higher solubility, methane has a higher permeability constant than helium, despite its lower diffusion constant.

Bibliography

Sok, R. M., Berendsen, H. J. C., & van Gunsteren, W. F. (1992). Molecular dynamics simulation of the transport of small molecules across a polymer membrane. The Journal of Chemical Physics, 96(6), 4699â4704.

Authors 3

R. M. Sok (first)
H. J. C. Berendsen (additional)
W. F. van Gunsteren (additional)

References 17 Referenced 186

10.1063/1.458496 / J. Chem. Phys. (1990)
10.1063/1.459083 / J. Chem. Phys. (1990)
10.1063/1.458689 / J. Chem. Phys. (1990)
10.1021/ma00223a025 / Macromolecules (1990)
10.1063/1.459788 / J. Chem. Phys. (1991)
{'key': '2024021012212267400_r6'}
{'key': '2024021012212267400_r7'}
{'key': '2024021012212267400_r8'}
10.1016/0021-9991(77)90098-5 / J. Comp. Phys. (1977)
{'key': '2024021012212267400_r10'}
10.1063/1.448118 / J. Chem. Phys. (1984)
10.1080/08927028908034618 / Mol. Sim. (1989)
{'key': '2024021012212267400_r13', 'first-page': '2802', 'volume': '39', 'year': '1963', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1963)
10.1063/1.455979 / J. Chem. Phys. (1989)
10.1016/S0376-7388(00)80017-4 / J. Membr. Sci. (1987)
10.1002/polc.5070100111 / J. Polym. Sci. C (1965)
10.1021/ma00024a017 / Macromolecules (1991)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:02 a.m.)
Indexed	1 year ago (Aug. 9, 2024, 5:52 a.m.)
Issued	33 years, 5 months ago (March 15, 1992)
Published	33 years, 5 months ago (March 15, 1992)
Published Print	33 years, 5 months ago (March 15, 1992)

Funders 0

None

BibTeX

@article{Sok_1992, title={Molecular dynamics simulation of the transport of small molecules across a polymer membrane}, volume={96}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.462806}, DOI={10.1063/1.462806}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sok, R. M. and Berendsen, H. J. C. and van Gunsteren, W. F.}, year={1992}, month=mar, pages={4699–4704} }

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