Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

Daub, Christopher D.; Cann, Natalie M.; Bratko, D.; Luzar, Alenka

doi:10.1039/c8cp03791d

Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

Journal Article · Fri Oct 12 00:00:00 EDT 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c8cp03791d· OSTI ID:1543794

^[1]; Cann, Natalie M. ^[2]; ^[3]; ^[3]

Univ. of Helsinki (Finland)
Queen's Univ., Kingston, ON (Canada)
Virginia Commonwealth Univ., Richmond, VA (United States)

Here, we study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models. Different pressures, electrolyte concentrations and pore sizes are examined. Our results indicate a flow that deviates considerably from the predictions of Poiseuille fluid mechanics. Due to preferential adsorption of the different ionic species by surface SiO– or SiOH groups, we find that a significant electric current is generated, but with opposite polarities using polarizable vs. fixed charge models for water and ions, emphasizing the need for careful parameterization in such complex systems. We also examine the influence of partial deprotonation of the silica surface, and we find that much more current is generated in a dehydrogenated nanopore, even though the overall efficiency remains low. These findings indicate that different methods of nanopore preparation, which can produce a range of surface properties, should be examined more closely in the related experimental methods to generate electrokinetic current.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: National Science Foundation (NSF); Natural Sciences and Engineering Research Council of Canada (NSERC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; SC0004406

OSTI ID:: 1543794

Alternate ID(s):: OSTI ID: 1481028

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 44 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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