Dielectric properties of liquid phase molecular clusters using the external field method: molecular dynamics study

2014 ◽  
Vol 16 (27) ◽  
pp. 13943-13947 ◽  
Author(s):  
Chathurika D. Abeyrathne ◽  
Malka N. Halgamuge ◽  
Peter M. Farrell ◽  
Efstratios Skafidas
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Constant ◽  
Dielectric Properties ◽  
Electric Fields ◽  
Field Method ◽  
Molecular Clusters ◽  
Reaction Field ◽  
External Electric Fields ◽  
Properties Of Materials ◽  
Dynamics Simulations

A method based on molecular dynamics simulations is presented to determine dielectric properties of materials under external electric fields without prior knowledge of their static dielectric constant, using reaction field approximations.

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

Molecular Dynamics Study on Dielectric Properties of Silicon Oxynitride: Composition and Microstructure Dependence

2011 ◽  
Vol 485 ◽  
pp. 287-290
Author(s):  
Munemasa Tomita ◽  
Kenji Tsuruta
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Constant ◽  
Dielectric Properties ◽  
Molecular Dynamics Simulations ◽  
Linear Dependence ◽  
Nitrogen Concentration ◽  
Silicon Oxynitride ◽  
N Concentration ◽  
Local Bonding ◽  
Dynamics Simulations

Extra-long molecular-dynamics simulations are performed to study the interplay between dielectric properties and microstructures of silicon oxynitride. We quantitatively obtained the ionic permittivity and its linear dependence on nitrogen concentration. Analyses on microstructure of the oxynitride show that, as the N concentration increases, N atoms enter Si-O networks creating smaller-sized rings. While overall tendency of dielectric constant is monotonic increase on the N concentration, microscopic characteristics, such as local displacement of atoms, are strongly depend on local bonding environments.

Electropumping of nanofluidic water by linear and angular momentum coupling: theoretical foundations and molecular dynamics simulations

2021 ◽  
Author(s):  
Peter Daivis ◽  
Jesper Schmidt Hansen ◽  
Billy Todd
Keyword(s):  
Molecular Dynamics ◽  
Angular Momentum ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Polar Molecules ◽  
External Electric Fields ◽  
Dynamics Simulations ◽  
Angular Momentum Coupling ◽  
Momentum Coupling ◽  
Theoretical Foundations

In this article we review the relatively new phenomenon of electropumping in nanofluidic systems, in which nonzero net flow results when polar molecules are rotated by external electric fields. The...

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