Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics

2016 ◽  
Vol 120 (33) ◽  
pp. 8539-8546 ◽  
Author(s):  
Shelby C. Straight ◽  
Francesco Paesani
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Liquid Water ◽  
Hydrogen Bond Network ◽  
Many Body ◽  
Electrostatic Effects ◽  
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.

scholarly journals Effects of Cations on the Hydrogen Bond Network of Liquid Water:  New Results from X-ray Absorption Spectroscopy of Liquid Microjets

2006 ◽  
Vol 110 (11) ◽  
pp. 5301-5309 ◽  
Author(s):  
Christopher D. Cappa ◽  
Jared D. Smith ◽  
Benjamin M. Messer ◽  
Ronald C. Cohen ◽  
Richard J. Saykally
Keyword(s):  
Hydrogen Bond ◽  
Absorption Spectroscopy ◽  
Liquid Water ◽  
Hydrogen Bond Network ◽  
X Ray ◽  
Bond Network ◽  
X Ray Absorption ◽  
Liquid Microjets

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
Sign in / Sign up

Export Citation Format

Share Document