A Solid Electrolyte Interphase to Protect the Sulfurized Polyacrylonitrile (SPAN) Composite for Li-S Batteries: Computational Approach Addressing the Electrolyte/SPAN Interfacial Reactivity

Journal of Materials Chemistry A ◽

10.1039/d1ta00110h ◽

2021 ◽

Author(s):

Saul Perez-Beltran ◽

Perla B Balbuena

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Solid Electrolyte ◽

Molecular Dynamics Simulations ◽

Solid Electrolyte Interphase ◽

Computational Approach ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Multiple Stages ◽

Interfacial Reactivity

This study addresses the reactivity of multiple solvents and lithium bis(fluorosulfonyl)imide (LiFSI) against sulfurized polyacrylonitrile (SPAN) in multiple stages of lithiation via ab initio molecular dynamics simulations. Both ether 1,3-dioxolane...

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Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

Physical Chemistry Chemical Physics ◽

10.1039/b925853a ◽

2010 ◽

Vol 12 (25) ◽

pp. 6583 ◽

Author(s):

Kevin Leung ◽

Joanne L. Budzien

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Solid Electrolyte ◽

Molecular Dynamics Simulations ◽

Lithium Ion Battery ◽

Solid Electrolyte Interphase ◽

Lithium Ion ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c07864 ◽

2021 ◽

Author(s):

Garvit Agarwal ◽

Jason D. Howard ◽

Venkateshkumar Prabhakaran ◽

Grant E. Johnson ◽

Vijayakumar Murugesan ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Solid Electrolyte ◽

Molecular Dynamics Simulations ◽

Solid Electrolyte Interphase ◽

Ab Initio Molecular Dynamics ◽

Anode Surface ◽

Magnesium Metal ◽

Metal Anode ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of the Initial Stages of Solid-Electrolyte Interface Formation on Graphite and Lithium Metal Anode Surfaces

ECS Meeting Abstracts ◽

10.1149/ma2010-01/3/212 ◽

2010 ◽

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Solid Electrolyte ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Lithium Metal ◽

Interface Formation ◽

Metal Anode ◽

Lithium Metal Anode ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

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Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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