An ab initio molecular dynamics study of the liquid-vapor interface of an aqueous NaCl solution: Inhomogeneous density, polarity, hydrogen bonds, and frequency fluctuations of interfacial molecules

2014 ◽  
Vol 141 (19) ◽  
pp. 194705 ◽  
Author(s):  
Jyoti Roy Choudhuri ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Nacl Solution ◽  
Vapor Interface ◽  
Inhomogeneous Density ◽  
Frequency Fluctuations ◽  
Liquid Vapor

Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics

2012 ◽  
Vol 116 (15) ◽  
pp. 4626-4633 ◽  
Author(s):  
Zsolt Szekrényes ◽  
Katalin Kamarás ◽  
György Tarczay ◽  
Anna Llanes-Pallás ◽  
Tomas Marangoni ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Uracil Derivatives

Resolving the anomalous infrared spectrum of the MeCN–HCl molecular cluster using ab Initio molecular dynamics

2014 ◽  
Vol 16 (45) ◽  
pp. 24685-24690 ◽  
Author(s):  
Nicolai Bork ◽  
Ville Loukonen ◽  
Henrik G. Kjaergaard ◽  
Hanna Vehkamäki
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Infrared Spectrum ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Complexes ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Cluster ◽  
Dynamics Simulations

Molecular dynamics simulations reveal that the asymmetric peak seen in IR spectra of acetonitrile–HCl molecular complexes are due to high population of complexes with partially broken hydrogen bonds.

scholarly journals Ab initio molecular dynamics simulation of liquid water and water–vapor interface

2001 ◽  
Vol 115 (21) ◽  
pp. 9815-9820 ◽  
Author(s):  
Peter Vassilev ◽  
Christoph Hartnig ◽  
Marc T. M. Koper ◽  
Frédéric Frechard ◽  
Rutger A. van Santen
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vapor Interface
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