Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat

Han, Kuk Nam, Bernardi, Stefano, Wang, Lianzhou and Searles, Debra J. (2015) Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat. Journal of Membrane Science, 495 322-333. doi:10.1016/j.memsci.2015.08.033

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Author Han, Kuk Nam
Bernardi, Stefano
Wang, Lianzhou
Searles, Debra J.
Title Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat
Journal name Journal of Membrane Science   Check publisher's open access policy
ISSN 1873-3123
0376-7388
Publication date 2015-08-15
Sub-type Article (original research)
DOI 10.1016/j.memsci.2015.08.033
Open Access Status File (Author Post-print)
Volume 495
Start page 322
End page 333
Total pages 12
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV
Collection year 2016
Language eng
Abstract Molecular dynamics simulations were employed to investigate diffusion and structural properties of water molecules confined in one-dimensional zeolites. Several water loadings and thermostatting methods were used, and insight into the effects of these was obtained by comparing diffusion and structural properties. Water diffusion was characterised via mean square displacements (self and collective diffusivities) and radial distribution functions enabled the structural ordering of water for different pore sizes and loadings to be compared. Interestingly at lower loadings, molecules tend to form clusters and move collectively, while at higher loadings, the self-diffusion coefficient in the pores is similar to that in bulk water. The length of the simulation cell was varied to determine the system size effects on the results, and narrow pores were also investigated in order to examine how this affected the effectiveness of water transport through the zeolite.
Keyword Membrane
Molecular dynamics
Thermostat
Water diffusion
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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