The DOI matches its Crossref record.
Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane
Abstract
Molecular dynamics (MD) simulations are used to investigate the properties of an atomic model of an aromatic polyamide reverse osmosis membrane. The monomers forming the polymeric membrane are cross-linked progressively on the basis of a heuristic distance criterion during MD simulations until the system interconnectivity reaches completion. Equilibrium MD simulations of the hydrated membrane are then used to determine the density and diffusivity of water within the membrane. Given a 3 MPa pressure differential and a 0.125 microm width membrane, the simulated water flux is calculated to be 1.4x10(-6) m/s, which is in fair agreement with an experimental flux measurement of 7.7x10(-6) m/s.
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Cited by
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.4c04100 · Cited by 136
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Metadata
- Authors
- Harder, E., Walters, D. E., Bodnar, Y. D., Faibish, R. S., & Roux, B.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-07-08
- Volume
- 113
- Issue
- 30
- Pages
- 10177-10182
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2038079648
- Cited by
- 181
- References
- 0
- FWCI
- 3.05
- Type
- journal article
- Language
- en
- Open access
- closed
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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.
