Influence of an external electric field on the deprotonation reactions of an Fe3+-solvated molecule: a reactive molecular dynamics study

2020 ◽  
Vol 22 (11) ◽  
pp. 6291-6299 ◽  
Author(s):  
Qiaofeng Gao ◽  
Yong Han ◽  
Pengyuan Liang ◽  
Jie Meng
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Md Simulations ◽  
Reactive Molecular Dynamics

An EEF can promote deprotonation reactions of Fe3+ using associated methods of MD simulations and experiments.

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.

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 Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

2021 ◽  
Vol 23 (1) ◽  
pp. 597-606
Author(s):  
Victor Ponce ◽  
Diego E. Galvez-Aranda ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Dynamics Simulations

Speciation at the SEI and SSE of a solid-state nanobattery.

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

Molecular Dynamics Study of Confined Fluid in Graphene Nanopores

2014 ◽  
Vol 1061-1062 ◽  
pp. 205-208
Author(s):  
Kun Li ◽  
Jing Jie Sha ◽  
Lei Liu ◽  
Gen Sheng Wu ◽  
Wei Si ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Field Strength ◽  
Electric Field ◽  
Electric Field Strength ◽  
Ionic Currents ◽  
Md Simulations ◽  
Solution Concentration ◽  
Main Peak ◽  
Ion Distributions ◽  
Solvent Molecules

With the miniaturization of the NEMS/MEMS, the size effect becomes significant in the nanochannels/nanopores through which fluid flows as well as the interface effect. By all-atom molecular dynamics (MD) simulations, the ion transportation is investigated in nanopores as well as the physical properties at solid-liquid interface. To describe the anion and cation distributions of NaCl solution in vicinity of graphene nanopores, a new MD model was developed, taking thermal vibration of wall atoms, the structure of solvent molecules and ion sizes into consideration. The main peak locations of ion distributions stayed unchanged by changing the nanopore size, the solution concentration and the electric field strength. The ionic currents increased linearly with the diameter and the electric field strength, while it increased non-linearly with the solution concentration.

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