Response of the hydrogen bond network to the ionization of bulk water: ab initio molecular dynamic simulations using H2S(aq)

2015 ◽  
Vol 630 ◽  
pp. 62-67 ◽  
Author(s):  
Liang-Chun Lin ◽  
Jer-Ming Liang ◽  
En-Ping Lu ◽  
Ming-Kang Tsai
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Molecular Dynamic ◽  
Bulk Water ◽  
Molecular Dynamic Simulations ◽  
Hydrogen Bond Network ◽  
Dynamic Simulations ◽  
Bond Network

X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions

2005 ◽  
Vol 109 (27) ◽  
pp. 5995-6002 ◽  
Author(s):  
Lars-Åke Näslund ◽  
David C. Edwards ◽  
Philippe Wernet ◽  
Uwe Bergmann ◽  
Hirohito Ogasawara ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Aqueous Solutions ◽  
Absorption Spectroscopy ◽  
Bulk Water ◽  
Hydrogen Bond Network ◽  
Spectroscopy Study ◽  
X Ray ◽  
Bond Network ◽  
X Ray Absorption

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
Author(s):  
Sung Sakong ◽  
Axel Groß
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Metal Electrode ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics simulations.

scholarly journals Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

2016 ◽  
Vol 12 (4) ◽  
pp. 1953-1964 ◽  
Author(s):  
Piero Gasparotto ◽  
Ali A. Hassanali ◽  
Michele Ceriotti
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Hydrogen Bond Network ◽  
Bond Network

MOLECULAR DYNAMIC SIMULATIONS OF SOLID NITROMETHANE UNDER HIGH PRESSURES

2010 ◽  
Vol 09 (01) ◽  
pp. 315-325 ◽  
Author(s):  
FENG GUO ◽  
HONG ZHANG ◽  
XINLU CHENG
Keyword(s):  
Hydrogen Bond ◽  
High Pressure ◽  
Hydrogen Bonding ◽  
Molecular Dynamic ◽  
High Pressures ◽  
High Explosive ◽  
Structure Change ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Explosive Materials

We report ReaxFF molecular dynamic simulations of structure change of crystalline nitromethane and the formation of hydrogen bond under high pressure. Under high pressure, the angles between C–N bonds and X, Y and Z axes have changed. Through the calculation of g(r) of O and H atoms, we found a new peak near 1.6 Å, which indicates the formation of the hydrogen bond between O and H atoms. We calculated the distribution of the angles of the C–N bonds orientations, the distribution of the dihedral angle of CNOO , and the charge distribution of nitromethane molecules under various pressures, and made a comparison between low and high pressures. The effects of hydrogen bonding in high explosive materials are discussed.

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