Molecular dynamics (MD) simulations have been performed to provide the basic knowledge of nanofluidics and its applications at the molecular level. A nonequilibrium molecular dynamics (NEMD) code was developed and verified by comparing a micro Poiseuille flow with the classical Navier–Stokes solution with nonslip wall boundary conditions. Liquid argon fluids in a platinum nanotube were simulated to characterize the homogeneous fluid system. Also, positively charged particles were mixed with solvent particles to study the non-Newtonian behavior of the heterogeneous fluid. At equilibration state, the macroscopic parameters were calculated using the statistical calculation. As an application of MD simulation, the nanojetting mechanism was identified by simulating the full process of droplet ejection, breakup, wetting on the surface, and natural drying. For an electrowetting phenomenon, a fluid droplet with positive charges moving on the ultrathin film with negative charges was simulated and then compared to the macroscopic experiments. A conceptual nanopumping system using the electrowetting phenomenon was also simulated to prove its feasibility. The molecular dynamics code developed here showed its potential applicability to the novel concept design of nano- and microelectromechanical systems.

1.
Maruyama
,
S.
, 2000, “
Molecular Dynamics Method for Microscale Heat Transfer
,”
Advances in Numerical Heat Transfer
, Vol.
2
,
Minkowycz
,
W. J.
, and
Sparrow
,
E. M.
, eds.,
Taylor & Francis
, New York, pp.
189
226
.
2.
Xu
,
J. L.
, and
Zhou
,
Z. Q.
, 2004, “
Molecular Dynamics Simulation of Liquid Argon Flow at Platinum Surfaces
,”
Heat Mass Transfer
0947-7411,
40
, pp.
859
869
.
3.
Thompson
,
A. P.
, 2003, “
Nonequilibrium Molecular Dynamics Simulation of Electro-Osmotic Flow in a Charged Nanopore
,”
J. Chem. Phys.
0021-9606,
119
(
14
), pp.
7503
7511
.
4.
Travis
,
K. P.
,
Todd
,
B. D.
, and
Evans
,
D. J.
, 1997, “
Departure From Navier–Stokes Hydrodynamics in Confined Liquids
,”
Phys. Rev. E
1063-651X,
55
, pp.
4288
4295
.
5.
Thomson
,
P. A.
, and
Troian
,
S.
, 1997, “
A General Boundary Condition for Liquid Flow at Solid Surfaces
,”
Nature (London)
0028-0836,
389
, pp.
360
362
.
6.
Nagayama
,
G.
, and
Cheng
,
P.
, 2004, “
Effects of Interface Wettability on Microscale Flow by Molecular Dynamics Simulations
,”
Int. J. Heat Mass Transfer
0017-9310,
47
, pp.
501
513
.
7.
Moseler
,
M.
, and
Landman
,
U.
, 2000, “
Formation, Stability, and Breakup of Nanojets
,”
Science
0036-8075,
289
, pp.
1165
1169
.
8.
Xue
,
H.
, and
Shu
,
C.
, 1999, “
Equilibration of Heat Conduction Simulation in a Very Thin Film Using Molecular Dynamics
,”
Int. J. Numer. Methods Heat Fluid Flow
0961-5539,
9
(
1
), pp.
60
71
.
9.
Kim
,
C. S.
, 2005, “
Non-Equilibrium Molecular Dynamics Approach for Nano-Electro-Mechanical Systems: Nanofluidics and Its Applications
,” ASME Conference, IMECE 2005-79628, Orlando, Florida, Nov.
10.
Delhommelle
,
J.
, and
Millie
,
P.
, 2001, “
Inadequacy of the Lorentz-Berthelot Combining Rules for Accurate Predictions of Equilibrium Properties by Molecular Simulations
,”
Mol. Phys.
0026-8976,
99
(
8
), pp.
619
625
.
11.
Verlet
,
L.
, 1967, “
Computer ‘Experiments’ on Classical Fluids. I. Thermodynamical Properties of Lennard–Jones Molecules
,”
Phys. Rev.
0031-899X,
159
(
98
), pp.
98
103
, or see also
Verlet
,
L.
, 1967, “
Computer ‘Experiments’ on Classical Fluids. I. Thermodynamical Properties of Lennard–Jones Molecules
,”
Phys. Rev.
0031-899X
165
, pp.
201
214
.
12.
Beeman
,
D.
, 1976, “
Some Multistep Methods for Use in Molecular Dynamics Calculations
,”
J. Comput. Phys.
0021-9991,
20
(
2
), pp.
130
139
.
13.
Berendsen
,
H. J. C.
,
Postma
,
J. P. M.
,
van Gunsteren
,
W. F.
,
DiNola
,
A.
, and
Haak
,
J. R.
, 1984, “
Molecular Dynamics With Coupling to an External Bath
,”
J. Chem. Phys.
0021-9606,
81
, pp.
3684
3690
.
14.
Kotsalis
,
E. M.
,
Walther
,
J. H.
, and
Koumoutsakos
,
P.
, 2004, “
Multipase Water Flow Iniside Carbon Nanotubes
,”
Int. J. Multiphase Flow
0301-9322,
30
, pp.
995
1010
.
15.
Onda
,
T.
,
Shibuichi
,
S.
,
Satoh
,
N.
, and
Tsujii
,
K.
, 1996, “
Super Water-Repellent Fractal Surfaces
,”
Langmuir
0743-7463,
12
(
9
), pp.
2125
2127
.
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