Molecular dynamics simulations of dielectric relaxation of concentrated polymer solutions

1999 ◽  
Vol 111 (3) ◽  
pp. 1325-1334 ◽  
Author(s):  
Yiannis N. Kaznessis ◽  
Davide A. Hill ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Polymer Solutions ◽  
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 Influence of polymer architectures on diffusion in unentangled polymer melts

Soft Matter ◽  
2017 ◽  
Vol 13 (34) ◽  
pp. 5778-5784 ◽  
Author(s):  
Alexandros Chremos ◽  
Cheol Jeong ◽  
Jack F. Douglas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrodynamic Radius ◽  
Polymer Solutions ◽  
Polymer Melts ◽  
Polymer Diffusion ◽  
Polymer Architectures ◽  
Dynamics Simulations ◽  
Polymer Shape

Molecular dynamics simulations of polymer melts composed of polymers of different branching complexity suggests that the average polymer shape and hydrodynamic radius are important for the understanding of the polymer diffusion, as in polymer solutions.

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