Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

2020 ◽  
Vol 152 (18) ◽  
pp. 184301
Author(s):  
Md Jamil Hossain ◽  
Gorakh Pawar ◽  
Boryann Liaw ◽  
Kevin L. Gering ◽  
Eric J. Dufek ◽  
...  
Keyword(s):  
Force Field ◽  
Field Study ◽  
Lithium Ion Battery ◽  
Lithium Ion ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

2013 ◽  
Vol 117 (20) ◽  
pp. 10558-10572 ◽  
Author(s):  
Muralikrishna Raju ◽  
Sung-Yup Kim ◽  
Adri C. T. van Duin ◽  
Kristen A. Fichthorn
Keyword(s):  
Force Field ◽  
Field Study ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

scholarly journals ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

2020 ◽  
Vol 124 (37) ◽  
pp. 20488-20497
Author(s):  
Behzad Damirchi ◽  
Matthew Radue ◽  
Krishan Kanhaiya ◽  
Hendrik Heinz ◽  
Gregory M. Odegard ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Force Field ◽  
Field Study ◽  
Polymer Matrix ◽  
Composite System ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Carbon Nanotube Composite

Site Stability on Cobalt Nanoparticles: A Molecular Dynamics ReaxFF Reactive Force Field Study

2014 ◽  
Vol 118 (13) ◽  
pp. 6882-6886 ◽  
Author(s):  
Xue-Qing Zhang ◽  
Eldhose Iype ◽  
Silvia V. Nedea ◽  
Antonius P. J. Jansen ◽  
Bartłomiej M. Szyja ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Field Study ◽  
Cobalt Nanoparticles ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)

2017 ◽  
Vol 8 (3) ◽  
pp. 631-640 ◽  
Author(s):  
Alireza Ostadhossein ◽  
Ali Rahnamoun ◽  
Yuanxi Wang ◽  
Peng Zhao ◽  
Sulin Zhang ◽  
...  
Keyword(s):  
Force Field ◽  
Field Study ◽  
Molybdenum Disulfide ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)

2018 ◽  
Vol 20 (34) ◽  
pp. 22134-22147 ◽  
Author(s):  
Yun Kyung Shin ◽  
Mert Y. Sengul ◽  
A. S. M. Jonayat ◽  
Wonho Lee ◽  
Enrique D. Gomez ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
Force Field ◽  
Solid Electrolyte ◽  
Lithium Ion ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Ion Conducting

Using a ReaxFF reactive force field, we investigated the composition-dependent ionic conductivity and the Li migration behaviors in Li1+xAlxTi2−x(PO4)3 solid electrolyte.

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