scholarly journals Comment on “Modified nonequilibrium molecular dynamics for fluid flows with energy conservation” [J. Chem. Phys. 106, 5615 (1997)]

1998 ◽  
Vol 108 (10) ◽  
pp. 4351-4352 ◽  
Author(s):  
Denis J. Evans ◽  
Debra J. Searles ◽  
Wm. G. Hoover ◽  
C. G. Hoover ◽  
Brad Lee Holian ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Conservation ◽  
Fluid Flows ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics

Modified nonequilibrium molecular dynamics for fluid flows with energy conservation

1997 ◽  
Vol 106 (13) ◽  
pp. 5615-5621 ◽  
Author(s):  
Mark E. Tuckerman ◽  
Christopher J. Mundy ◽  
Sundaram Balasubramanian ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Energy Conservation ◽  
Fluid Flows ◽  
Nonequilibrium Molecular Dynamics

Molecular Dynamics Study of Interfacial Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water

2009 ◽  
Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Thermal Resistance ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Thermal Resistance ◽  
Water Molecules ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH2)11OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2)11CH3) SAM adsorbed on Au(111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

Developing Cross Drag Expressions for Nanotube Bundles Using Molecular Dynamics

2011 ◽  
Author(s):  
Masoud Darbandi ◽  
Rasoul Khaledi-Alidusti ◽  
Majid Abbaspour ◽  
Hossein Reza Abbasi ◽  
Moslem Sabouri ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fluid Flows ◽  
Md Simulations ◽  
Liquid Argon ◽  
Nonequilibrium Molecular Dynamics ◽  
Empirical Expressions ◽  
Macro Scale ◽  
Slow Flows ◽  
The Cross ◽  
The Difference

The nonequilibrium molecular dynamics (NEMD) simulations are performed to calculation the cross drag over a nanotube located in a uniform liquid argon flow. As is known, the behavior of fluid flows in nano-scale sizes is very different from that in microscopic and macroscopic sizes. In this work, our concern is on the flow of argon molecules over a nanotube which occurs in nanoscale sizes. We calculate the cross drag enforced the nanotube at Re≤1.0. In this regard, we use the molecular dynamics and simulate the flow of argon molecules over (6,0), (8,0) and (10,0) nanotubes. The simulations are performed at different velocities and the cross drag coefficient is computed at different Reynolds numbers. To improve the efficiency of simulations, we use USHER algorithm and examin the insertion of molecules at the end of the simulation box, the argon molecules are located out of box. Using the power trend line, we derived a formula, which approximates the cross drag of chosen nanotube. In all simulations, only the first two and the last two rings of the nanotube are frozen. All non-bonded interactions are calculated based on the Lennard-Jones potential. The results if molecular dynamics are compared with two empirical expressions provided by experiments performed on the flow over a macro-scale cylinder. The results show that the cross drag force on a single-walled nanotube calculated from MD simulations is larger than that provided by the empirical expressions in slow flows (Re≪ 1.0). As is expected the results of continuum flow calculations cannot be trusted to predict the drag of a nanotubes if Re≪1.0. The difference increases as the flow velocity decreases.

A Molecular Dynamics Study of Fluid Flows Through Slit-Like Nanochannels Using Two Different Driving Systems

2010 ◽  
Author(s):  
Masoud Darbandi ◽  
Rasool Khaledi-Alidusti ◽  
Moslem Sabouri ◽  
Hossein Reza Abbasi
Keyword(s):  
Molecular Dynamics ◽  
Control Volume ◽  
Fluid Flows ◽  
Liquid Argon ◽  
Internal Force ◽  
Nonequilibrium Molecular Dynamics ◽  
Current Strategy ◽  
Insertion And Deletion ◽  
Flow Through ◽  
Dynamics Simulations

The Poiseuille flow through slit-like nanochannels is investigated using the nonequilibrium molecular dynamics simulations. To drive a dense flow through the channel, we use two self-adjusting vertical plates strategy. These plates force the liquid to flow through the nanochannel under adjustable inlet and outlet boundary conditions. Comparing with the dual-control-volume grand-canonical molecular dynamics method, the current strategy provides many advantages. The current strategy does not need particle insertion and deletion, therefore, the system dynamics would not be affected at all. Moreover, the number of particles in the simulation system is fixed due to inserting the two self-adjusting vertical plates at the two ends of the nanochannel. The motion of these plates are controlled using a combination of an externally applied force and an internal force produced by the molecules in the system. Using this strategy, we study the transport of liquid argon and oxygen through a few slit-like nanochannels having different sizes. We benefit from the nonequilibrium molecular dynamics (NEMD) strategy in our simulations. To expand our study, we consider different back pressure implementations in the flow through the nanochannel. The current results are eventually compared with those derived by applying a uniform driving force method and their advantages are described.

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