Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics

The complexity displayed by nanofluidic-based systems involves electronic and dynamic aspects occurring across different size and time scales. To properly model such kind of system, we introduced a top-down multilevel approach, combining molecular dynamics simulations (MD) with first-principles elec...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical theory and computation 2018-06, Vol.14 (6), p.3113-3120
Main Authors: Kirch, Alexsandro, de Almeida, James M, Miranda, Caetano R
Format: Article
Language:English
Subjects:
Carbon nanotubes
Charge exchange
Computer simulation
Electron transport
First principles
Fluidics
Molecular dynamics
Multilevel
Nanofluids
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The complexity displayed by nanofluidic-based systems involves electronic and dynamic aspects occurring across different size and time scales. To properly model such kind of system, we introduced a top-down multilevel approach, combining molecular dynamics simulations (MD) with first-principles electronic transport calculations. The potential of this technique was demonstrated by investigating how the water and ionic flow through a (6,6) carbon nanotube (CNT) influences its electronic transport properties. We showed that the confinement on the CNT favors the partially hydrated Na, Cl, and Li ions to exchange charge with the nanotube. This leads to a change in the electronic transmittance, allowing for the distinguishing of cations from anions. Such an ionic trace may handle an indirect measurement of the ionic current that is recorded as a sensing output. With this case study, we are able to show the potential of this top-down multilevel approach, to be applied on the design of novel nanofluidic devices.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.8b00073