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Title: Supercritical CO2-induced atomistic lubrication for water flow in a rough hydrophilic nanochannel

Abstract

We report a fluid flow in a nanochannel highly depends on the wettability of the channel surface to the fluid. The permeability of the nanochannel is usually very low, largely due to the adhesion of fluid at the solid interfaces. Using molecular dynamics (MD) simulations, we demonstrate that the flow of water in a nanochannel with rough hydrophilic surfaces can be significantly enhanced by the presence of a thin layer of supercritical carbon dioxide (scCO2) at the water–solid interfaces. The thin scCO2 layer acts like an atomistic lubricant that transforms a hydrophilic interface into a super-hydrophobic one and triggers a transition from a stick- to- a slip boundary condition for a nanoscale flow. Here, this work provides an atomistic insight into multicomponent interactions in nanochannels and illustrates that such interactions can be manipulated, if needed, to increase the throughput and energy efficiency of nanofluidic systems.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1];  [3]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Geochemistry Department
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Nuclear Waste Disposal Research and Analysis Department
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Nuclear Incident Response Program Department
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Frontiers of Subsurface Energy Security (CFSES); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1483970
Alternate Identifier(s):
OSTI ID: 1478542
Report Number(s):
SAND-2018-11997J
Journal ID: ISSN 2040-3364; NANOHL; 668932
Grant/Contract Number:  
AC04-94AL85000; NA0003525; SC0001114
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 10; Journal Issue: 42; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Ho, Tuan A., Wang, Yifeng, Ilgen, Anastasia, Criscenti, Louise J., and Tenney, Craig M. Supercritical CO2-induced atomistic lubrication for water flow in a rough hydrophilic nanochannel. United States: N. p., 2018. Web. doi:10.1039/C8NR06204H.
Ho, Tuan A., Wang, Yifeng, Ilgen, Anastasia, Criscenti, Louise J., & Tenney, Craig M. Supercritical CO2-induced atomistic lubrication for water flow in a rough hydrophilic nanochannel. United States. doi:10.1039/C8NR06204H.
Ho, Tuan A., Wang, Yifeng, Ilgen, Anastasia, Criscenti, Louise J., and Tenney, Craig M. Tue . "Supercritical CO2-induced atomistic lubrication for water flow in a rough hydrophilic nanochannel". United States. doi:10.1039/C8NR06204H. https://www.osti.gov/servlets/purl/1483970.
@article{osti_1483970,
title = {Supercritical CO2-induced atomistic lubrication for water flow in a rough hydrophilic nanochannel},
author = {Ho, Tuan A. and Wang, Yifeng and Ilgen, Anastasia and Criscenti, Louise J. and Tenney, Craig M.},
abstractNote = {We report a fluid flow in a nanochannel highly depends on the wettability of the channel surface to the fluid. The permeability of the nanochannel is usually very low, largely due to the adhesion of fluid at the solid interfaces. Using molecular dynamics (MD) simulations, we demonstrate that the flow of water in a nanochannel with rough hydrophilic surfaces can be significantly enhanced by the presence of a thin layer of supercritical carbon dioxide (scCO2) at the water–solid interfaces. The thin scCO2 layer acts like an atomistic lubricant that transforms a hydrophilic interface into a super-hydrophobic one and triggers a transition from a stick- to- a slip boundary condition for a nanoscale flow. Here, this work provides an atomistic insight into multicomponent interactions in nanochannels and illustrates that such interactions can be manipulated, if needed, to increase the throughput and energy efficiency of nanofluidic systems.},
doi = {10.1039/C8NR06204H},
journal = {Nanoscale},
number = 42,
volume = 10,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 3 works
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Figures / Tables:

Figure 1 Figure 1: Simulation snapshot illustrating the flow of a water (red and white spheres) and CO2 (green rods) mixture confined in kerogen nanopore (silver) (A). The size of the system without and with scCO2 are 8.96×10.36×5.32 nm3 and 8.96×10.36×6.79 nm3, respectively. In the flow simulation, water molecules were forced tomore » move in the x direction while the kerogen surface was kept stationary. Density and velocity profiles for pure water (B), and for the water and CO2 mixture (C) confined in the kerogen nanopore obtained when water flow is fully established. Planes A and B in Fig. C mark top and bottom interfaces. Planar density distribution of CO2 at top water-CO2-kerogen interface (D). The color scale in Fig. D represents the density of CO2 (1/Å3).« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.