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 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>

scholarly journals In Silico Transmission of Cyclic Amp through Connexin 26 via Milestoning and External Electric Field Molecular Dynamics Simulations

2021 ◽  
Vol 120 (3) ◽  
pp. 178a
Author(s):  
Wesley M. Botello-Smith ◽  
Yichun Lin ◽  
Wenjuan Jiang ◽  
Luca Maragliano ◽  
Jorge E. Contreras ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cyclic Amp ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
In Silico ◽  
Connexin 26 ◽  
Dynamics Simulations

scholarly journals Exploring New Crystal Structures of Glycine via Electric Field-Induced Structural Transformations with Molecular Dynamics Simulations

Processes ◽  
2019 ◽  
Vol 7 (5) ◽  
pp. 268 ◽  
Author(s):  
Pelin Su Bulutoglu ◽  
Conor Parks ◽  
Nandkishor K. Nere ◽  
Shailendra Bordawekar ◽  
Doraiswami Ramkrishna
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Solid State ◽  
Electric Field ◽  
Physical Properties ◽  
Molecular Dynamics Simulations ◽  
Crystal Structures ◽  
Electric Fields ◽  
High Intensity ◽  
Dynamics Simulations

Being able to control polymorphism of a crystal is of great importance to many industries, including the pharmaceutical industry, since the crystal’s structure determines significant physical properties of a material. While there are many conventional methods used to control the final crystal structure that comes out of a crystallization unit, these methods fail to go beyond a few known structures that are kinetically accessible. Recent studies have shown that externally applied fields have the potential to effectively control polymorphism and to extend the set of observable polymorphs that are not accessible through conventional methods. This computational study focuses on the application of high-intensity dc electric fields (e-fields) to induce solid-state transformation of glycine crystals to obtain new polymorphs that have not been observed via experiments. Through molecular dynamics simulations of solid-state α -, β -, and γ -glycine crystals, it has been shown that the new polymorphs sustain their structures within 125 ns after the electric field has been turned off. It was also demonstrated that strength and direction of the electric field and the initial structure of the crystal are parameters that affect the resulting polymorph. Our results showed that application of high-intensity dc electric fields on solid-state crystals can be an effective crystal structure control method for the exploration of new crystal structures of known materials and to extend the range of physical properties a material can have.

scholarly journals Effect of external electric field on nanobubbles at the surface of hydrophobic particles during air flotation

RSC Advances ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 1792-1798 ◽  
Author(s):  
Leichao Wu ◽  
Yong Han ◽  
Qianrui Zhang ◽  
Shuai Zhao
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Hydrophobic Particles ◽  
Air Flotation ◽  
Dynamics Simulations

In this paper, the effect of external electric field on nanobubbles adsorbed on the surface of hydrophobic particles during air flotation was studied by molecular dynamics simulations.

scholarly journals A Maxwell-demon-like Mechanism Verified by Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Jiantang Jiang
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
New Model ◽  
Physical Experiments ◽  
Maxwell Demon ◽  
Optimized Model ◽  
Dynamics Simulations ◽  
External Forces

Abstract Here we report a series of molecular dynamics simulations to confirm the feasibility of a molecule-rectifying mechanism which can continuously induce a net particle flow but has to work with an external electric field. Here we also propose an optimized model that can work without the external electric field. The results of a series of simulations show that our new model can also continuously induce net flows without any external forces. The new model can generate a considerable vapor pressure difference of up to 7.073kPa at a temperature of 370K. The new model will be easier to be verified by physical experiments and can be used to develop useful nanodevices. It is generally believed that it is impossible to exploit the kinetic energy of molecules in thermal motion at equilibrium state, but our simulation results may change this view.

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