86g Slip Flow in Nanofluidics: Slip Length Vs. Contact Angle on Hydrophobic Surfaces from Nonequilibrium Molecular Dynamics

Lloyd L. Lee, Department of Chemical and Materials Engineering, The California State University Pomona, 3801 West Temple Avenue, Building 17-2114, Pomona, CA 91768, Roman S. Voronov, School of Chemical, Biological, and Materials Engineering, University of Oklahoma, 100 E. Boyd, SEC Room 311, Norman, OK 73019, and Dimitrios V. Papavassiliou, The University of Oklahoma, School of Chemical, Biological and Materials Engineering, 100 East Boyd, SEC T335, Norman, OK 73019.

Surface effects are overpowering for flows in nanofluidic devices because

of the large surface-to-volume ratios.  To reduce the surface drag and

 increase the throughput, one hopes to exploit hydrophobic surfaces

where slip boundary flow might occur.  Previous experiments on channels

from micrometer to nanometer scale confirmed the slip behavior. However,

the mechanisms of slip are open to interpretations. Here we employ the

nonequilibrium molecular dynamics (NEMD) to characterize the effects

of surface wetting properties (such as the contact angle) on the slip length

for a Lennard-Jones fluid in Couette flow between graphite-like hexagonal-lattice

walls. The fluid-wall interaction is varied by modulating the interfacial energy

parameter, er = esf /eff ,   and size parameter, sr = ssf /sff, (s= solid, f= fluid)

to achieve hydrophobicity (solvophobicity) or hydrophilicity (solvophilicity). 

Effects of surface chemistry, as well as the effects of temperature and shear

rate on the slip length are determined.  Contact angle increases from 25o to 147o

on highly hydrophobic surfaces (as er decreases from 0.5 to 0.1) as expected. 

The slip length attains ~3 micron and is functionally dependent on the affinity

strength parameters er and sr: increasing logarithmically with decreasing surface

energy er (i.e. more hydrophobic), while decreasing with power law with

decreasing size sr.  The mechanism for the latter is different from the energetic

case.  While weak wall forces (small er) produce hydrophobicity, larger sr smoothes

out the surface roughness.  Both tend to increase slip.  Slip length grows rapidly

with high shear rate, as wall velocity increases three decades from 100 m/s to 105 m/s. 

We demonstrate that fluid-solid interfaces with low er and high sr should be chosen to

increase slip, and are prime candidates for drag reduction in nanoscale devices.



Web Page: coecs.ou.edu/lllee/www/myresearch.html