Development of a Polarizable Force Field for Molecular Dynamics Simulations of Lithium-Ion Battery Electrolytes: Sulfone-Based Solvents and Lithium Salts

2021 ◽  
Author(s):  
Oleg N. Starovoytov
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Lithium Ion Battery ◽  
Lithium Ion ◽  
Lithium Salts ◽  
Polarizable Force Field ◽  
Dynamics Simulations

scholarly journals Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

2015 ◽  
Vol 17 (39) ◽  
pp. 25968-25977 ◽  
Author(s):  
Florian Thaunay ◽  
Jean-Pierre Dognon ◽  
Gilles Ohanessian ◽  
Carine Clavaguéra
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Finite Temperature ◽  
Vibrational Mode ◽  
Vibrational Modes ◽  
Polarizable Force Field ◽  
Dynamics Simulations ◽  
Mode Assignment

The Driven Molecular Dynamics approach has been adapted and associated with the AMOEBA polarizable force field to assign and visualize vibrational modes in infrared spectra obtained by molecular dynamics simulations.

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