scholarly journals Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

2015 ◽  
Vol 120 (8) ◽  
pp. 1849-1853 ◽  
Author(s):  
Xinli You ◽  
Mangesh I. Chaudhari ◽  
Susan B. Rempe ◽  
Lawrence R. Pratt
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Propylene Carbonate ◽  
Ethylene Carbonate ◽  
Dynamics Simulations

Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics

2021 ◽  
Vol 23 (37) ◽  
pp. 20875-20882
Author(s):  
Christoph Hölzl ◽  
Harald Forbert ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Relaxation Spectrum ◽  
Translational Diffusion ◽  
Localized Modes ◽  
Collective Dynamics ◽  
Dynamics Simulations ◽  
The Impact

The dielectric relaxation spectrum of water can be quantitatively reproduced by ab initio molecular dynamics simulations. Its decomposition into auto- and crosscorrelation terms suggests that fits of experimental spectra may require revision.

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