scholarly journals Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Shen Tan ◽  
Tao Xia ◽  
Yao Shi ◽  
Jim Pfaendtner ◽  
Shuangliang Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electric Fields ◽  
Reactive Molecular Dynamics ◽  
External Electric Fields

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 Possibility of realizing superionic ice VII in external electric fields of planetary bodies

2020 ◽  
Vol 6 (21) ◽  
pp. eaaz2915 ◽  
Author(s):  
Zdenek Futera ◽  
John S. Tse ◽  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Ab Initio ◽  
Electric Fields ◽  
State Of The Art ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Potential Candidate ◽  
External Electric Fields ◽  
Ice Phase

In a superionic (SI) ice phase, oxygen atoms remain crystallographically ordered while protons become fully diffusive as a result of intramolecular dissociation. Ice VII’s importance as a potential candidate for a SI ice phase has been conjectured from anomalous proton diffusivity data. Theoretical studies indicate possible SI prevalence in large-planet mantles (e.g., Uranus and Neptune) and exoplanets. Here, we realize sustainable SI behavior in ice VII by means of externally applied electric fields, using state-of-the-art nonequilibrium ab initio molecular dynamics to witness at first hand the protons’ fluid dance through a dipole-ordered ice VII lattice. We point out the possibility of SI ice VII on Venus, in its strong permanent electric field.

The effects of external electric fields of 900 MHz and 2450 MHz frequencies on αβ-tubulin dimer stabilized by paclitaxel: Molecular dynamics approach

2016 ◽  
Vol 15 (02) ◽  
pp. 1650010 ◽  
Author(s):  
S. S. Setayandeh ◽  
A. Lohrasebi
Keyword(s):  
Molecular Dynamics ◽  
Side Effects ◽  
Electric Fields ◽  
Cell Phone ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Microwave Frequencies ◽  
Tubulin Dimer ◽  
External Electric Fields ◽  
Negative Side Effects

Using molecular dynamics simulation method, the effects of external electric fields of 900[Formula: see text]MHz and 2450 frequencies on [Formula: see text]-tubulin dimer stabilized by paclitaxel, have been modeled. Due to this purpose, two systems, (A) [Formula: see text]-tubulin dimer and (B) [Formula: see text]-tubulin dimer stabilized by paclitaxel, were exposed to an external electric field of 0.01[Formula: see text]V/nm with frequency values of 900[Formula: see text]MHz and 2450[Formula: see text]MHz. It was found that application of these fields, which are in the range of cell phone and microwave frequencies, increased the flexibility of each system. Since paclitaxel, as chemotherapy drug, is used to increase the rigidity of dimer, application of such fields may disturb the effect of paclitaxel on the dimer. Consequently, negative side effects on the chemotherapy process may be observed.

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>

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