Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

2013 ◽  
Vol 9 (9) ◽  
pp. 4124-4130 ◽  
Author(s):  
Quan Wan ◽  
Leonardo Spanu ◽  
Giulia A. Galli ◽  
François Gygi
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Raman Spectra ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics ◽  
Hydrogen Bond Network ◽  
Charge Fluctuations ◽  
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.

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.

Entropy of Liquid Water from Ab Initio Molecular Dynamics

2011 ◽  
Vol 115 (48) ◽  
pp. 14190-14195 ◽  
Author(s):  
Cui Zhang ◽  
Leonardo Spanu ◽  
Giulia Galli
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics
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