scholarly journals Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 9000-9015 ◽  
Author(s):  
Diego E. Galvez-Aranda ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Electric Fields ◽  
Solid Electrolyte Interphase ◽  
Ab Initio Molecular Dynamics ◽  
Solid State Electrolyte ◽  
Metal Anode ◽  
Electrochemical Interface ◽  
Formation And Evolution

An ab initio molecular dynamics study of an electrochemical interface between a solid-state-electrolyte Li0.29La0.57TiO3 and Li-metal to analyze interphase formation and evolution when external electric fields are applied.

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.

scholarly journals Ab Initio Molecular Dynamics Study of Methanol-Water Mixtures under External Electric Fields

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3371 ◽  
Author(s):  
Giuseppe Cassone ◽  
Adriano Sofia ◽  
Jiri Sponer ◽  
A. Marco Saitta ◽  
Franz Saija
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electric Fields ◽  
Structural Changes ◽  
Chemical Reactivity ◽  
Pure Water ◽  
Ab Initio Molecular Dynamics ◽  
Sudden Increase ◽  
Molar Ratios ◽  
Dynamics Simulations

Intense electric fields applied on H-bonded systems are able to induce molecular dissociations, proton transfers, and complex chemical reactions. Nevertheless, the effects induced in heterogeneous molecular systems such as methanol-water mixtures are still elusive. Here we report on a series of state-of-the-art ab initio molecular dynamics simulations of liquid methanol-water mixtures at different molar ratios exposed to static electric fields. If, on the one hand, the presence of water increases the proton conductivity of methanol-water mixtures, on the other, it hinders the typical enhancement of the chemical reactivity induced by electric fields. In particular, a sudden increase of the protonic conductivity is recorded when the amount of water exceeds that of methanol in the mixtures, suggesting that important structural changes of the H-bond network occur. By contrast, the field-induced multifaceted chemistry leading to the synthesis of e.g., hydrogen, dimethyl ether, formaldehyde, and methane observed in neat methanol, in 75:25, and equimolar methanol-water mixtures, completely disappears in samples containing an excess of water and in pure water. The presence of water strongly inhibits the chemical reactivity of methanol.

A new universal force-field for the Li2S-P2S5 system

2022 ◽  
Author(s):  
Shunsuke Ariga ◽  
Takahiro Ohkubo ◽  
Shingo Urata ◽  
Yutaka Imamura ◽  
Taketoshi Taniguchi
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Force Field ◽  
Ab Initio ◽  
Promising Material ◽  
Ab Initio Molecular Dynamics ◽  
Conduction Mechanisms ◽  
Universal Force Field ◽  
Solid State Batteries ◽  
All Solid State Batteries

Lithium thiophosphate electrolyte is a promising material for application in all-solid-state batteries. Ab initio molecular dynamics (AIMD) simulations have been used to investigate the ion conduction mechanisms in single-crystalline and...

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