(731b) Large-Scale Computational Study of Zeolite Nanosheets As Pervaporation Membranes for Ethanol Extraction

Zou, C. - Presenter, The Ohio State University
Lin, L. C., The Ohio State University

Zou, Changlong Normal Zou, Changlong 2 6 2019-04-12T06:03:00Z 2019-04-12T06:03:00Z 1 342 1952 16 4 2290 16.00 True b62c24e0-864d-3431-afa6-f286a8fc818f http://www.zotero.org/styles/chemical-communications http://www.zotero.org/styles/american-political-science-association American Political Science Association http://www.zotero.org/styles/apa American Psychological Association 6th edition http://www.zotero.org/styles/american-sociological-association American Sociological Association http://www.zotero.org/styles/chemical-communications Chemical Communications http://www.zotero.org/styles/chicago-author-date Chicago Manual of Style 17th edition (author-date) http://www.zotero.org/styles/harvard-cite-them-right Cite Them Right 10th edition - Harvard http://www.zotero.org/styles/ieee IEEE http://www.zotero.org/styles/modern-humanities-research-association Modern Humanities Research Association 3rd edition (note with bibliography) http://www.zotero.org/styles/modern-language-association Modern Language Association 8th edition http://www.zotero.org/styles/nature Nature

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Computational Study of
Nanosheets as Pervaporation Membranes for Ethanol Extraction.

mso-outline-level:1">Changlong Zou1
and Li-Chiang Lin1*

text-autospace:none">1William G. Lowrie
Department of Chemical and Biomolecular Engineering, The Ohio State University,
Columbus, OH 43210, USA line-height:150%;font-family:" times new roman>

4.0pt;margin-left:0cm">Membranes based pervaporation separation is one of the promising 10.5pt;font-family:" times new roman>energy- font-family:" times new roman>efficient and cost-effective approaches font-family:" times new roman> for anhydrous
ethanol extraction from the dilute
biomass fermentation broth. B font-family:" times new roman yes>y employing molecular dynamics simulations, we have carried out a large-scale computational study to investigate zeolite nanosheets with diverse
structural features " times new roman mso-no-proof:yes>as potential font-family:" times new roman> candidates for this application. Our results show that 10.5pt;font-family:" times new roman> 10.5pt;font-family:" times new roman>zeolite
nanosheets can
offer better font-family:" times new roman> separation factors (i.e., highly selective
toward ethanol over water) and orders of magnitudes higher fluxes as compared to 10.5pt;font-family:" times new roman> other
membranes reported in the literature. The roles of the
bulk part (i.e., non-surface region) and the surface of 10.5pt;font-family:" times new roman mso-fareast-language:zh-tw>nanosheets are also explored at an atomic level in
their overall separation performance 10.5pt;font-family:" times new roman mso-no-proof:yes>. " times new roman mso-no-proof:yes> We find that t font-family:" times new roman yes>he adsorption selectivity of the bulk zeolites and the ethanol
concentration at the nanosheets membrane surfaces can significantly impact the overall
separation factor. Furthermore, our results 10.5pt;font-family:" times new roman mso-fareast-language:zh-tw>also suggest that the surface ethanol concentration, particularly the ethanol
concentration at the channel entrance
, font-family:" times new roman yes> has a strong correlation with the number of silanol groups around the entrance
and the diameter of the
entrance. S font-family:" times new roman zh-tw>trategically selecting zeolites with a high adsorption selectivity
and surface topologies font-family:" times new roman zh-tw>that maximize the ethanol concentration
at the entrance region of pore/channels are font-family:" times new roman zh-tw> the key to the _Hlk511760735"> design of highly selective zeolite
nanosheets membranes. On the
order hand, the overall permeation flux is found to strongly correlate with the
channel density of zeolites along the permeation direction and their pore
limiting diameters. " times new roman>Overall,
this work has demonstrated the font-family:" times new roman zh-tw>enormous font-family:" times new roman yes>potential of zeolite nanosheets as pervaporation membranes. Results obtained
here from a
large-scale computational study also provide atomic-level guidelines into 10.5pt;font-family:" times new roman mso-fareast-language:zh-tw>the 10.5pt;font-family:" times new roman mso-no-proof:yes> " times new roman mso-no-proof:yes>future font-family:" times new roman yes>design and discovery of the zeolite nanosheet membranes for ethanol/water
pervaporation separation and font-family:" times new roman zh-tw> potentially 10.5pt;font-family:" times new roman mso-no-proof:yes> for other separation applications.