Loading...
Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations
Moulod, Mohammad Hwang, Gisuk
Moulod, Mohammad
Hwang, Gisuk
Citations
Altmetric:
Files
Loading...
Article
Adobe PDF, 1.13 MB
Loading...
Supplementary Material
Adobe PDF, 917.39 KB
Loading...
Supplementary Material
Adobe PDF, 952.2 KB
Loading...
Supplementary Material
Adobe PDF, 315.43 KB
Authors
Other Names
Location
Time Period
Advisors
Original Date
Digitization Date
Issue Date
2016-11-21
Type
Article
Genre
Keywords
Graphene,Water energy interactions,Carbon nanotubes,Interatomic potentials,Water transportation
Subjects (LCSH)
Citation
Moulod, Mohammad; Hwang, Gisuk. 2016. Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations. Journal of Applied Physics, vol. 120:no. 19
Abstract
Fundamental understanding of water confined in graphene is crucial to optimally design and operate sustainable energy, water desalination, and bio-medical systems. However, the current understanding predominantly remains in the static properties near the graphene surfaces. In this paper, a key water transport property, i. e., self-diffusivity, is examined under confinement by various graphene nanogap sizes (L-z = 0.7-4.17nm), using molecular dynamics simulations with various graphene-water interatomic potentials (Simple Point Charge (SPC/E) and TIP3P water models). It is found that the water self-diffusivity nearly linearly decreases as the graphene-water interatomic potential energy increases at a given nanogap size. It also decreases as the graphene nanogap size decreases down to L-z = 1.34 nm; however, it shows the peak water self-diffusivity at L-z = 0.8 nm and then continues to decrease. The peak water self-diffusivity is related to the significant change of the overlapping surface force, and associated, nonlinear local water density distribution. The in-plane water self-diffusivity is higher up to nearly an order of magnitude than that of the out-of-plane due to the geometrical confinement effect by the graphene nanogap. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions
Table of Contents
Description
Click on the DOI link to access the article (may not be free).
Publisher
AIP Publishing
Journal
Book Title
Series
Journal of Applied Physics;v.120:no.19
Digital Collection
Finding Aid URL
Use and Reproduction
Archival Collection
PubMed ID
DOI
ISSN
0021-8979