The Molecules Simulation of the Diffusion of Polar Fluid in the Nano Channel

Abstract:

In this article, we use the molecular dynamic simulation to study the structure and transmission properties of polar fluid which is in the limited nature of nanochannel under the applied electric field. polar fluid is water. Simulation process is carried out under different electric field strength. The diffusion coefficient, density distribution, radial distribution function of water molecular in the same channel with different electric field strength and the same electric field strength of different pore are studied by the method of molecular dynamic simulation, obtained a conclusion that in a certain range of electric field intensity, the density of water distribution diffusion coefficient of the main conclusions of effects by the wall, but over a certain range, the electric field of influence will become obvious.

• Periodical: Advanced Materials Research (Volume 823)
• Pages: 657-660
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.823.657
• Online since: October 2013
• Authors: Xiao Na Liu, Qing Yin Zhang
• Keywords: Density Distribution, Diffusion Coefficient, Electric Field, Molecular Simulation, Polar Fluid, Radial Distribution

References

[1] Allen M P Tildesley D J. Computer Simulations of Liquids Oxford: Clarendon Press, (1987).

[2] Frenkel D. Smith B. Understanding Molecular Simulation. From Algorithms to Applications (1996).

[3] Sadus R J. Molecular Simulation Of Liquids Theory (1999).

[4] Andersen H C Molecular Dynamics. Simulations at Constant Pressure and/or Temperature (1980).

[5] Nose S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble (1984).

[6] Hoover W Canonical. Dynamics: Equilibrium Phase-Space Distributions (1985).

[7] Harp G D. Berne B J. Linear and Angular Momentum Autocorrelation Functions in Diatomic Liquids (1968).

DOI: 10.1063/1.1670216

[8] EVANS D J. Murad S. Singularity Mechanics of Nonequilibrium Liquids (1977).

[9] Ciccotti G. Ferrario M. Ryckaert J P Molecular Dynamics of Rigid Systems in Cartesian Coordinates: A General Formulation (1982).

DOI: 10.1080/00268978200100942

[10] Eastwood J W. Hockney R W. Lawrence D. P3M3DP-the Three Dimensional Periodic Particle-Particle/Particle-Mesh Program (1980).

DOI: 10.1016/0010-4655(80)90052-1