Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels

Huang, Sijia; Rahmani, Amir M.; Singletary, Troy; Colosqui, Carlos E.

doi:10.1016/j.colsurfa.2020.125100

Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels

Journal Article · Thu Jun 25 00:00:00 EDT 2020 · Colloids and Surfaces. A, Physicochemical and Engineering Aspects

DOI:https://doi.org/10.1016/j.colsurfa.2020.125100· OSTI ID:1851746

Huang, Sijia ^[1]; Rahmani, Amir M. ^[2]; Singletary, Troy ^[2]; Colosqui, Carlos E. ^[3]

Stony Brook Univ., NY (United States). Dept of Mechanical Engineering; Stony Brook Univ., NY (United States)
Stony Brook Univ., NY (United States). Dept of Mechanical Engineering
Stony Brook Univ., NY (United States). Dept of Mechanical Engineering; Stony Brook Univ., NY (United States). Dept of Applied Mathematics and Statistics

This work presents a theoretical and numerical study of electrokinetic flow and the zeta potential for the case of slit channels with nanoscale surface features of dimensions comparable to the Debye length, by employing molecular dynamics simulations and continuum-level analyses. Additionally, a simple analytical model for considering the average effect of such surface features producing nanoscale roughness is proposed by employing matched asymptotic solutions for the charge density and fluid flow field, and matching conditions that satisfy electroneutrality and the Onsager reciprocal relation between the electroosmotic flow rate and streaming current. The proposed analytical model quantitatively accounts for results from molecular dynamics simulations that consider the presence of ion solvation shells and surface hydration layers. Our analysis indicates that a simultaneous knowledge of the electroosmotic and pressure-driven flow rate or streaming current can be instrumental to unambiguously determine the zeta potential in the presence of nanoscale surface features.

View Accepted Manuscript (DOE)

Research Organization:: State Univ. of New York (SUNY), Albany, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); New York State Energy Research and Development Authority (NYSERDA)

Grant/Contract Number:: SC0012673

OSTI ID:: 1851746

Journal Information:: Colloids and Surfaces. A, Physicochemical and Engineering Aspects, Journal Name: Colloids and Surfaces. A, Physicochemical and Engineering Aspects Journal Issue: C Vol. 603; ISSN 0927-7757

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
42 ENGINEERING
Chemistry
Electrokinetic flow
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Zeta potential

Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels

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