A three-dimensional non-equilibrium molecular dynamics code has been developed and evaluated to provide fundamental understandings of nano-fluidics at molecular level. Intermolecular energy and force between fluid-fluid and fluid-wall particles were all included. Molecular dynamics results were verified by simulating both homogeneous and heterogeneous flows in a nano-tube and then compared with the classical Navier-Stokes solution with non-slip wall boundary conditions. At equilibration state, the macroscopic parameters were calculated using the statistical calculation. Liquid argon fluids within platinum walls were simulated for a homogeneous system. Also positively charged particles are mixed with water-like solvent particles to investigate the non-Newtonian behavior of the heterogeneous fluid. For an electrowetting phenomenon, a positive charged droplet moving on the negative charged ultra thin film was successfully simulated and compared with a macroscopic experiment. Nano-jetting mechanism was identified by simulating droplet ejection, breakup, wetting, and drying process in a consequent manner. In addition, conceptual nano/micropumps using electrowetting phenomenon are simulated. The present molecular dynamics approach showed its promising capability for the wide range of NEMS/MEMS applications

1.
Thomson
P. A.
and
Troian
S.
,
1997
, “
A General Boundary Condition for Liquid Flow at Solid Surfaces
,”
Nature
, Vol.
389
, pp.
360
362
.
2.
S. Maruyama, 2000, “Molecular Dynamics Method for Microscale Heat Transfer,” Advances in Numerical Heat Transfer, Vol. 2, ed. W. J. Minkowycz and E. M. Sparrow, Taylor & Francis, pp. 189–226.
3.
Xu
J. L.
and
Zhou
Z. Q.
,
2004
, “
Molecular Dynamics Simulation of Liquid Argon Flow at Platinum Surfaces
,”
Heat and Mass Transfer
, Vol.
40
, pp.
859
869
.
4.
Travis
K. P.
,
Todd
B. D.
, and
Evans
D. J.
,
1997
, “
Departure from Navier-Stokes Hydrodynamics in Confined Liquids
,”
Physics Review E.
Vol.
55
, p.
4288
4295
.
5.
Nagayama
G
and
Cheng
P.
,
2004
, “
Effects of Interface Wettability on Microscale Flow by Molecular Dynamics Simulations
,”
International Journal of Heat Mass Transfer
, Vol.
47
, pp.
501
513
.
6.
Delhommelle
J.
, and
Millie
P.
,
2001
, “
Inadequacy of the Lorentz-Berthelot Combining Rules for Accurates Predictions of Equilibrium Properties by Molecular Simulations
,”
Molecular Physics
, Vol.
99
, No.
8
, pp.
619
625
.
7.
L. Verlet, 1967, “Computer “Experiments” on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules,” Phys. Rev. Vol. 159, No. 98, or see also Phys Rev. 165, 201 (1967).
8.
Beeman
D.
,
1976
, “
Some Multistep Methods for Use in Molecular Dynamics Calculations
,”
Journal of Computational Physics
. Vol.
20
, No.
2
, pp.
130
139
.
9.
Moseler
M.
, and
Landman
U.
,
2000
, “
Formation, Stability, and Breakup of Nanojects
,”
Science
, Vol.
289
, pp.
1165
1169
.
10.
Onda
T.
,
Shibuichi
S.
,
Satoh
N.
and
Tsujii
K.
,
1996
, “
Super Water-repellent Fractal Surfaces
,”
Langmuir
, Vol.
12
No.
9
, pp.
2125
2127
. Put references here.
11.
Xue
H.
and
Shu
C.
,
1999
, “
Equilibration of Heat Conduction Simulation in a Very Thin Film Using Molecular Dynamics
,”
International Journal of Numerical Methods for Heat & Fluid Flow
, Vol.
9
, No.
1
, pp.
60
71
.
This content is only available via PDF.
You do not currently have access to this content.