Influences of electric fields on the operation of Aqy1 aquaporin channels: a molecular dynamics study

2020 ◽  
Vol 22 (44) ◽  
pp. 25859-25868
Author(s):  
Z. Rahimi ◽  
A. Lohrasebi
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Electric Fields ◽  
Md Simulation ◽  
Simulation Method ◽  
Water Molecules ◽  
Aquaporin Channels

The effects of application of external electric field on the dynamics of water molecules inside an Aquaporin channel, embedded within a stochastically fluctuating membrane, was modeled by means of the application of the molecular dynamics (MD) simulation method.

Modeling the Effect of External Electric Fields on the Dynamics of a Confined Water Nano-Droplet

2021 ◽  
Vol 67 ◽  
pp. 89-96
Author(s):  
Mahboubeh Kargar ◽  
Amir Lohrasebi
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Electric Fields ◽  
Water Droplet ◽  
Water Molecules ◽  
Confined Water ◽  
External Electric Fields ◽  
Water Filters ◽  
Dynamics Method

The effects of the application of constant electric fields on the dynamics of a confined water droplet between two different surfaces are investigated, by using a molecular dynamics method. It is found that the water molecules responded to the electric field, which partially depends on the wettability of the different surfaces. The results reveal that the application of external electric fields causes to create extra pressure on the surfaces, which are theoretically justified. The induced pressure could be experienced by multilayer nano-filters, which are used in desalination processes, with the aid of an external electric field, and may reduce the water filters shelf life.

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 Origin of the enhanced structural and reorientational relaxation rates in the presence of relatively weak dc electric fields

2004 ◽  
Vol 76 (1) ◽  
pp. 215-221 ◽  
Author(s):  
A. Vegiri
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Electric Fields ◽  
Structural Relaxation ◽  
Structural Changes ◽  
Common Mechanism ◽  
Weak Electric Field ◽  
Water Molecules ◽  
Relaxation Rates ◽  
Dynamics Simulations

The origin of the dramatic increase of the reorientational and structural relaxation rates of single water molecules in clusters of size N = 16, 32, and 64 at T = 200 K, under the influence of an external, relatively weak electric field (~0.5 107 V/cm) is examined through molecular dynamics simulations. The observed effect is attributed not to any profound structural changes, but to the increase of the size of the molecular cage. The response of water to an electric field in this range shows many similarities with the dynamics of water under low pressure. By referring to simulations and experiments from the literature, we show that in both cases the observed effects are dictated by a common mechanism.

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 Polyelectrolytes polarization in nonuniform electric fields

2014 ◽  
Vol 25 (12) ◽  
pp. 1441010 ◽  
Author(s):  
Farnoush Farahpour ◽  
Mohammad Reza Ejtehadi ◽  
Fathollah Varnik
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Electric Fields ◽  
Lattice Boltzmann ◽  
Driving Force ◽  
Equilibrium Configuration ◽  
Md Simulations ◽  
Extended Chain ◽  
Entropic Traps

Stretching dynamics of polymers in microfluidics is of particular interest for polymer scientists. As a charged polymer, a polyelectrolyte (PE) can be deformed from its coiled equilibrium configuration to an extended chain by applying uniform or nonuniform electric fields. By means of hybrid lattice Boltzmann (LB)-molecular dynamics (MD) simulations, we investigate how the condensed counterions (CIs) around the PE contribute to the polymer stretching in inhomogeneous fields. As an application, we discuss the translocation phenomena and entropic traps, when the driving force is an applied external electric field.

Water molecules response to an external GHz electric field in KcsA potassium channel: A molecular modeling approach

2015 ◽  
Vol 14 (02) ◽  
pp. 1550012 ◽  
Author(s):  
M. Sajadi ◽  
A. Lohrasebi ◽  
S. S. Setayandeh ◽  
H. Rafii-Tabar
Keyword(s):  
Electric Field ◽  
Potassium Channel ◽  
Md Simulation ◽  
Simulation Method ◽  
Cellular Membrane ◽  
Water Molecules ◽  
Potassium Ions ◽  
Dipole Orientation ◽  
Oscillating Electric Field ◽  
Kcsa Potassium Channel

KcsA potassium channel is a membrane protein that allows the passage of potassium ions and water molecules across the cellular membrane. Using molecular dynamics (MD) simulation method, the effect of an applied GHz oscillating electric field of strength 0.004 V/nm on the dynamics of K + and water molecules in a KcsA channel was modeled. It was found that the application of GHz range electric field caused a change in the potential energy profile of the water molecules in the filter sites, causing an increase in the delay time of the water molecules in these sites. Therefore, exposing the channel to the GHz fields can perturb the dynamics of the water molecules in the filter, and consequently, the channel operation may be disturbed. Furthermore, the results show that the applied field has no major effects on the dipole orientation of water molecules in the channel.

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.

Molecular dynamics simulations of electric field induced water flow inside a carbon nanotorus: a molecular cyclotron

2017 ◽  
Vol 19 (19) ◽  
pp. 12384-12393 ◽  
Author(s):  
Hassan Sabzyan ◽  
Maryam Kowsar
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
Water Flow ◽  
Electric Fields ◽  
Water Molecules ◽  
Dynamics Simulations

A nano-flow is induced by applying gigahertz rotating electric fields (EFs) of different strengths and frequencies on a carbon nanotorus filled with water molecules, using molecular dynamics simulations.

scholarly journals The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 64 ◽  
Author(s):  
Qin Wang ◽  
Hui Xie ◽  
Zhiming Hu ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Electric Field ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Attraction Force ◽  
Condensation Rate ◽  
Shape Transformation ◽  
The Impact

In this study, molecular dynamics simulations were carried out to study the coupling effect of electric field strength and surface wettability on the condensation process of water vapor. Our results show that an electric field can rotate water molecules upward and restrict condensation. Formed clusters are stretched to become columns above the threshold strength of the field, causing the condensation rate to drop quickly. The enhancement of surface attraction force boosts the rearrangement of water molecules adjacent to the surface and exaggerates the threshold value for shape transformation. In addition, the contact area between clusters and the surface increases with increasing amounts of surface attraction force, which raises the condensation efficiency. Thus, the condensation rate of water vapor on a surface under an electric field is determined by competition between intermolecular forces from the electric field and the surface.

Molecular Dynamics Studies of Nanotube Growth in a Carbon ARC

1994 ◽  
Vol 359 ◽  
Author(s):  
C. J. Brabec ◽  
A. Maiti ◽  
C. Roland ◽  
J. Bernholc
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Electric Fields ◽  
Arc Discharge ◽  
Critical Diameter ◽  
Critical Factor ◽  
Carbon Arc ◽  
Dynamics Simulations ◽  
Nanotube Growth ◽  
Brenner Potential

ABSTRACTIt has been shown experimentally that the growth of carbon nanotubes in an arc discharge is open-ended. This is surprising, because dangling bonds at the end of open tubes make the closed tube geometry more favorable energetically. Recently, it has been proposed that the large electric fields present at the tip of tube is the critical factor that keeps the tube open. We have studied the effects of the electric field on the growth of the nanotubes via ab initio molecular dynamics simulations. Surprisingly, it is found that the electric field cannot play a significant role in keeping the tubes open, implying that some other mechanism must be important. Extensive studies of the energetics and simulations of the growth of tubes were performed using a threebody Tersoff-Brenner potential. Our results show that there exists a critical diameter of ∼ 3 nm above which a defect-free growth of a straight tubule is possible. Narrower tubes stabilize configurations with adjacent pentagons that lead to tube-closure and termination of the growth. This explains the absence of tube narrower than 2.2 nm in arc discharge experiments.

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