Water in nanopores and biological channels: a molecular simulation perspective

CI Lynch, S Rao, MSP Sansom - Chemical reviews, 2020 - ACS Publications
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Molecular dynamics simulation of fluid flow passing through a nanochannel: effects of geometric shape of roughnesses

P Alipour, D Toghraie, A Karimipour… - Journal of Molecular …, 2019 - Elsevier
In this paper, we investigate the effects of geometric shape of various roughnesses on the
fluid flow passing through a nanochannel by using of molecular dynamics simulation. The …

Modeling different structures in perturbed Poiseuille flow in a nanochannel by using of molecular dynamics simulation: Study the equilibrium

P Alipour, D Toghraie, A Karimipour… - Physica A: Statistical …, 2019 - Elsevier
In this study modeling different structures in perturbed Poiseuille flow in a nanochannel by
using of molecular dynamics simulation was performed. Nanochannel limited by parallel …

Effect of solid surface structure on the condensation flow of Argon in rough nanochannels with different roughness geometries using molecular dynamics simulation

MM Rashidi, S Ghahremanian, D Toghraie… - … Communications in Heat …, 2020 - Elsevier
In this study, the molecular dynamics method is applied for condensation flow inside rough
and smooth nanochannels by attaching the roughness on the lower walls. The influence of …

Uncovering molecular mechanisms of electrowetting and saturation with simulations

J Liu, M Wang, S Chen, MO Robbins - Physical review letters, 2012 - APS
Molecular dynamics simulations are used to explore the physical mechanisms of
electrowetting and the limits of continuum theories. Nanoscale drops exhibit the same …

Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels

H Yoshida, H Mizuno, T Kinjo, H Washizu… - The Journal of chemical …, 2014 - pubs.aip.org
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged
surfaces are studied using molecular dynamics simulations. The four transport coefficients …

Electroosmotic flow in single PDMS nanochannels

R Peng, D Li - Nanoscale, 2016 - pubs.rsc.org
The electroosmotic flow (EOF) velocity in single PDMS nanochannels with dimensions as
small as 20 nm is investigated systematically by the current slope method in this paper. A …

Fundamentals and modeling of electrokinetic transport in nanochannels

HC Yeh, M Wang, CC Chang… - Israel Journal of …, 2014 - Wiley Online Library
When the channel size approaches the thickness of the charged layer (typically,∼ 10–100
nm), the resulting molecular and non‐equilibrium effects are markedly different from those …

Effect of water models on transmembrane self-assembled cyclic peptide nanotubes

M Calvelo, CI Lynch, JR Granja, MSP Sansom… - ACS …, 2021 - ACS Publications
Self-assembling cyclic peptide nanotubes can form nanopores when they are inserted in
lipid bilayers, acting as ion and/or water permeable channels. In order to improve the …

The effects of surface topography and non-uniform wettability on fluid flow and interface slip in rough nanochannel

S Yao, J Wang, X Liu, Y Jiao - Journal of Molecular Liquids, 2020 - Elsevier
The flow of argon liquid in an asymmetric nanochannel with smooth and rough wall is
investigated by molecular dynamics method. Considering the relationships of related factors …