Critical knowledge gaps in mass transport through single-digit nanopores: A review and perspective

S Faucher, N Aluru, MZ Bazant… - The Journal of …, 2019 - ACS Publications
Not all nanopores are created equal. By definition, nanopores have characteristic diameters
or conduit widths between∼ 1 and 100 nm. However, the narrowest of such pores, perhaps …

What controls thermo-osmosis? Molecular simulations show the critical role of interfacial hydrodynamics

L Fu, S Merabia, L Joly - Physical review letters, 2017 - APS
Thermo-osmotic and related thermophoretic phenomena can be found in many situations
from biology to colloid science, but the underlying molecular mechanisms remain largely …

Applied electric field effects on diffusivity and electrical double‐layer thickness

M Masuduzzaman, C Bakli, M Barisik, BH Kim - Small, 2024 - Wiley Online Library
This study utilizes molecular dynamics (MD) simulations and continuum frameworks to
explore electroosmotic flow (EOF) in nanoconfined aqueous electrolytes, offering a …

Unraveling the molecular interface and boundary problems in an electrical double layer and electroosmotic flow

M Masuduzzaman, BH Kim - Langmuir, 2022 - ACS Publications
In a nanofluidic system, the electroosmotic flow (EOF) is a complex fluid transport
mechanism, where the formation of an electrical double layer (EDL) occurs ubiquitously at …

Accurate modeling of a biological nanopore with an extended continuum framework

K Willems, D Ruić, FLR Lucas, U Barman, N Verellen… - Nanoscale, 2020 - pubs.rsc.org
Despite the broad success of biological nanopores as powerful instruments for the analysis
of proteins and nucleic acids at the single-molecule level, a fast simulation methodology to …

Mineral-and ion-specific effects at clay–water interfaces: structure, diffusion, and hydrodynamics

P Simonnin, V Marry, B Noetinger… - The Journal of …, 2018 - ACS Publications
We use molecular dynamics to investigate how the structure, diffusion, and hydrodynamic
properties of clay interfaces with aqueous solutions depend on the nature of the clay, the …

Molecular and continuum transport perspectives on electroosmotic slip flows

AT Celebi, A Beskok - The Journal of Physical Chemistry C, 2018 - ACS Publications
Velocity slip in electroosmotic flows (EOF) is investigated using an analytical solution of
Poisson–Boltzmann and Stokes (PB-S) equations with slip correction, and the results are …

Carbon nanotube membranes for the separation of Li+ and Mg2+ ions: Effect of functional groups with charges

Q Wang, J Song, X Gao, L Liu, C Liu - Desalination, 2022 - Elsevier
Non-equilibrium molecular dynamics simulations were employed to explore the Mg 2+/Li+
separation efficiency of pristine and functionalized carbon nanotubes (CNT) for the MgCl …

Diffusio-osmosis of oil–CO2 mixture in inorganic nanopores

H Zhang, DY Moh, S Wang, R Qiao - Physics of Fluids, 2022 - pubs.aip.org
Diffusio-osmosis is the interfacial transport induced by solute density gradient and plays an
essential role in many micro/nanofluidic systems. Here, we report the molecular dynamics …

The role of water models on the prediction of slip length of water in graphene nanochannels

AT Celebi, CT Nguyen, R Hartkamp… - The Journal of Chemical …, 2019 - pubs.aip.org
Slip lengths reported from molecular dynamics (MD) simulations of water flow in graphene
nanochannels show significant scatter in the literature. These discrepancies are in part due …