Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

2020 ◽  
Vol 22 (3) ◽  
pp. 1011-1018 ◽  
Author(s):  
Piotr Zarzycki ◽  
Benjamin Gilbert
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Dielectric Relaxation ◽  
Liquid Water ◽  
Bulk Liquid ◽  
Hydrogen Bond Network ◽  
Debye Relaxation ◽  
Bond Network ◽  
Water Models ◽  
Dynamics Simulations

Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.

scholarly journals Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences

2020 ◽  
Vol 22 (19) ◽  
pp. 10397-10411 ◽  
Author(s):  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Liquid Water ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Energy Decomposition ◽  
Bond Network ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

Reversible Hydrogen Bond Network Dynamics: Molecular Dynamics Simulations of Calix[4]arene-Catenanes

2011 ◽  
Vol 115 (20) ◽  
pp. 6445-6454 ◽  
Author(s):  
Thomas Schlesier ◽  
Thorsten Metzroth ◽  
Andreas Janshoff ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Network Dynamics ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dynamics Simulations

How does hydrogen bond network analysis reveal the golden ratio of water–glycerol mixtures?

2020 ◽  
Vol 22 (5) ◽  
pp. 2887-2907
Author(s):  
Trevor R. Fisher ◽  
Guobing Zhou ◽  
Yijun Shi ◽  
Liangliang Huang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Network Analysis ◽  
Molecular Dynamics Simulations ◽  
Golden Ratio ◽  
Hydrogen Bond Network ◽  
Maximum Contribution ◽  
Water Glycerol ◽  
Bond Network ◽  
Dynamics Simulations

Molecular dynamics simulations reveal that the maximum contribution of H-bonds between water and glycerol occurs around 30 mol% glycerol. Such a concentration is also where several of the mixture's properties have an observed maxima or minima.

scholarly journals Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network

2014 ◽  
Vol 189 ◽  
pp. 20-29 ◽  
Author(s):  
Alexander Kaiser ◽  
Oksana Ismailova ◽  
Antti Koskela ◽  
Stefan E. Huber ◽  
Marcel Ritter ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Ethylene Glycol ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dynamics Simulations
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