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...

scholarly journals Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Alicia Schuitemaker ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Force Field ◽  
Ab Initio ◽  
Ion Pairs ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Carbonate Solutions ◽  
Multiple Binding ◽  
Carbonate Species

The speciation of calcium carbonate in water is important to the geochemistry of the world’s oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association processes in order to distinguish between possible pathways. Given that it is experimentally challenging to quantify such species, here we determine the thermodynamics for ion pairing and multiple binding of calcium carbonate species using bias-enhanced molecular dynamics. In order to examine the uncertainties underlying these results, we have derived a new polarizable force field for both calcium carbonate and bicarbonate in water based on the AMOEBA model to compare against our earlier rigid-ion model, both of which are further benchmarked against ab initio molecular dynamics for the ion pair. Both force fields consistently indicate that the association of calcium carbonate ion pairs is stable, though with an equilibrium constant that is lower than for ion pairing itself.

scholarly journals Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

2018 ◽  
Vol 148 (22) ◽  
pp. 222813 ◽  
Author(s):  
Tomas Martinek ◽  
Elise Duboué-Dijon ◽  
Štěpán Timr ◽  
Philip E. Mason ◽  
Katarina Baxová ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Force Field ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Calcium Ions ◽  
Ab Initio Molecular Dynamics

scholarly journals Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Alicia Schuitemaker ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Force Field ◽  
Ab Initio ◽  
Ion Pairs ◽  
Ion Pairing ◽  
Ab Initio Molecular Dynamics ◽  
Carbonate Solutions ◽  
Multiple Binding ◽  
Carbonate Species

The speciation of calcium carbonate in water is important to the geochemistry of the world’s oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association processes in order to distinguish between possible pathways. Given that it is experimentally challenging to quantify such species, here we determine the thermodynamics for ion pairing and multiple binding of calcium carbonate species using bias-enhanced molecular dynamics. In order to examine the uncertainties underlying these results, we have derived a new polarizable force field for both calcium carbonate and bicarbonate in water based on the AMOEBA model to compare against our earlier rigid-ion model, both of which are further benchmarked against ab initio molecular dynamics for the ion pair. Both force fields consistently indicate that the association of calcium carbonate ion pairs is stable, though with an equilibrium constant that is lower than for ion pairing itself.

Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

2018 ◽  
Vol 15 (1) ◽  
pp. 509-519 ◽  
Author(s):  
Adam Philips ◽  
Alex Marchenko ◽  
Lucas C. Ducati ◽  
Jochen Autschbach
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio ◽  
Nmr Relaxation ◽  
Ab Initio Molecular Dynamics ◽  
14N Nmr

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.

Maleimide: a potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (98) ◽  
pp. 80220-80227 ◽  
Author(s):  
Xuejiao Li ◽  
Liuming Yan ◽  
Baohua Yue
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Building Block ◽  
Proton Transport ◽  
Proton Exchange Membranes ◽  
Proton Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Ab initio molecular dynamics (AIMD) simulations are applied to the study of proton transport in solid state maleimide.

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