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Molecular dynamics simulation of the transport of small molecules across a polymer membrane
Open accessAbstract
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.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Metadata
- Authors
- Sok, R. M., Berendsen, H. J. C., & van Gunsteren, W. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1992-03-15
- Volume
- 96
- Issue
- 6
- Pages
- 4699-4704
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2069480183
- Cited by
- 205
- References
- 1
- FWCI
- 20.73
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Molecular dynamics simulation of the transport of small molecules across a polymer membrane. https://app.cochat.ai/papers/10.1063/1.462806
- The paper
- 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. https://doi.org/10.1063/1.462806
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
