Anisotropic Dielectric Relaxation of the Water Confined in Nanotubes for Terahertz Spectroscopy Studied by Molecular Dynamics Simulations

2013 ◽  
Vol 117 (26) ◽  
pp. 7967-7971 ◽  
Author(s):  
Wenpeng Qi ◽  
Jige Chen ◽  
Junwei Yang ◽  
Xiaoling Lei ◽  
Bo Song ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Terahertz Spectroscopy ◽  
Anisotropic Dielectric ◽  
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.

scholarly journals Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulations

2019 ◽  
Vol 21 (2) ◽  
pp. 702-717 ◽  
Author(s):  
Bienvenu Atawa ◽  
Natália T. Correia ◽  
Nicolas Couvrat ◽  
Frédéric Affouard ◽  
Gérard Coquerel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Molecular Mobility ◽  
Md Simulations ◽  
Dielectric Relaxation Spectroscopy ◽  
Debye Relaxation ◽  
Dynamics Simulations

Molecular mobility of NAC-MBA molecule is described by means of DRS, FSC and MD simulations.

Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores

2020 ◽  
Vol 22 (19) ◽  
pp. 10833-10837 ◽  
Author(s):  
Sergi Ruiz-Barragan ◽  
Daniel Muñoz-Santiburcio ◽  
Saskia Körning ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dielectric Response ◽  
Anisotropic Dielectric ◽  
Response Properties ◽  
Nanoconfined Water ◽  
Dynamics Simulations ◽  
Slit Pores

Water presents puzzling properties once it gets confined, in particular its dielectric response becomes highly anisotropic. Here, we analyze the dielectric response of water within graphene slit pores based on molecular dynamics simulations.

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