Electric field-controlled semiconductor nanorod assembly in solution: mechanistic insights from non-equilibrium molecular dynamics

2015 ◽  
Vol 93 (8) ◽  
pp. 888-890 ◽  
Author(s):  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Electric Fields ◽  
Self Assembly ◽  
Zero Field ◽  
Wide Range ◽  
Non Equilibrium Molecular Dynamics ◽  
Applied Fields ◽  
Preferential Alignment ◽  
Non Equilibrium

Non-equilibrium molecular dynamics (MD) of small, charged cadmium selenide nanorods have been carried out in the absence and presence of static applied electric fields. In the absence of applied fields, it was found that opposite dipolar alignment (antiferromagnetic) was achieved, along with self-assembly of the nanorods. However, in the case of induced electrophoresis in applied fields, the rods approached each other less readily, while at and above a field intensity of 0.05 V/Å, preferential alignment with the field was achieved for all rods, in contrast to the zero-field case. These results have implications for electric field-mediated control of nanorod assembly in solution, of key importance in a wide range of areas from photovoltaics to energy storage.

Non-Equilibrium Molecular Dynamics Approach for Nano-Electro-Mechanical Systems: Nano-Fluidics and Its Applications

2005 ◽  
Author(s):  
Changsung Sean Kim
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
Liquid Argon ◽  
Homogeneous System ◽  
Navier Stokes ◽  
Charged Droplet ◽  
Wall Boundary Conditions ◽  
Wide Range ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

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

Structures of Water Molecules in Carbon Nanotubes Induced with Electric Fields and its Application for Water-Methanol Separation

2016 ◽  
Vol 842 ◽  
pp. 453-456 ◽  
Author(s):  
Winarto ◽  
Daisuke Takaiwa ◽  
Eiji Yamamoto ◽  
Kenji Yasuoka
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Electric Field ◽  
Electric Fields ◽  
Electrostatic Interaction ◽  
Water Molecules ◽  
Ordered Structures ◽  
Separation Effect ◽  
Wide Range ◽  
Dynamics Simulations

Water confined in carbon nanotubes (CNTs) under the influence of an electric field has interesting properties that are potential for nanofluidic-based applications. With molecular dynamics simulations, this work shows that the electric field induces formation of ordered structures of water molecules in the CNTs. Formation of the ordered structures strengthens the electrostatic interaction between the water molecules. As a result, water strongly prefers to fill CNTs over methanol and it produces a separation effect. Interestingly, the separation effect with the electric field does not decrease for a wide range of CNT diameter.

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

2018 ◽  
Vol 149 (24) ◽  
pp. 245102 ◽  
Author(s):  
Mario Bernardi ◽  
Paolo Marracino ◽  
Mohammad Reza Ghaani ◽  
Micaela Liberti ◽  
Federico Del Signore ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Aquaporin 4 ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

scholarly journals Transport Properties of the Lennard-Jones Truncated and Shifted Fluid from Non-equilibrium Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Martin P. Lautenschläger ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Simulation Method ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Wide Range ◽  
Data Correlations ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Good Agreement ◽  
Non Equilibrium

The thermal conductivity λ, shear viscosity η, and self-diffusion coefficient D of the Lennard-Jones fluid truncated and shifted at the cut-off radius rc=2.5σ (LJTS fluid) are determined for a wide range of liquid and supercritical states (T*=[0.6,10.0] and ρ*=[0.2,1.2]). The simulations are carried out using a non-equilibrium molecular dynamics (NEMD) method that was introduced recently and in which two gradients are applied simultaneously. It is shown that the two-gradient method is well-suited for studies of liquid and supercritical states. Data for λ, η, and D for about 350 state points are reported. Two variants of the simulation method, which differ in the accuracy and efficiency, are explored and found to yield consistent data. Correlations for λ, η, and Dρ of the LJTS fluid are provided. The data and the correlations are compared to literature data of Lennard-Jones (LJ) type fluids and good agreement is observed. The truncation of the LJ potential causes a slight increase in D, while it has no significant effect on λ and η.

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