Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States

2010 ◽  
Vol 114 (48) ◽  
pp. 20489-20495 ◽  
Author(s):  
Ondrej Marsalek ◽  
Frank Uhlig ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Cold Water ◽  
Water Clusters ◽  
Metastable States ◽  
Ab Initio Molecular Dynamics

scholarly journals Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations

2016 ◽  
Vol 113 (17) ◽  
pp. 4629-4633 ◽  
Author(s):  
Rongxing He ◽  
Lei Li ◽  
Jie Zhong ◽  
Chongqin Zhu ◽  
Joseph S. Francisco ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Nitrous Acid ◽  
Water Clusters ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Dynamic Simulations ◽  
Global Minima ◽  
Dynamic Simulations ◽  
Transition State Search ◽  
A Chain

Solar emission produces copious nitrosonium ions (NO+) in the D layer of the ionosphere, 60 to 90 km above the Earth’s surface. NO+ is believed to transfer its charge to water clusters in that region, leading to the formation of gaseous nitrous acid (HONO) and protonated water cluster. The dynamics of this reaction at the ionospheric temperature (200–220 K) and the associated mechanistic details are largely unknown. Using ab initio molecular dynamics (AIMD) simulations and transition-state search, key structures of the water hydrates—tetrahydrate NO+(H2O)4 and pentahydrate NO+(H2O)5—are identified and shown to be responsible for HONO formation in the ionosphere. The critical tetrahydrate NO+(H2O)4 exhibits a chain-like structure through which all of the lowest-energy isomers must go. However, most lowest-energy isomers of pentahydrate NO+(H2O)5 can be converted to the HONO-containing product, encountering very low barriers, via a chain-like or a three-armed, star-like structure. Although these structures are not the global minima, at 220 K, most lowest-energy NO+(H2O)4 and NO+(H2O)5 isomers tend to channel through these highly populated isomers toward HONO formation.

Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex

2001 ◽  
Vol 114 (16) ◽  
pp. 7036-7044 ◽  
Author(s):  
Douglas J. Tobias ◽  
Pavel Jungwirth ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Water Clusters ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters

2000 ◽  
Vol 322 (6) ◽  
pp. 447-453 ◽  
Author(s):  
M.I. Lubin ◽  
E.J. Bylaska ◽  
J.H. Weare
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Clusters ◽  
Ion Solvation ◽  
Ab Initio Molecular Dynamics ◽  
Aluminum Ion ◽  
Dynamics Simulations

Reactivity of a sodium atom in vibrationally excited water clusters: An ab initio molecular dynamics study

2008 ◽  
Vol 460 (1-3) ◽  
pp. 112-115 ◽  
Author(s):  
Lukasz Cwiklik ◽  
Piotr Kubisiak ◽  
Waldemar Kulig ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Water Clusters ◽  
Sodium Atom ◽  
Ab Initio Molecular Dynamics ◽  
Vibrationally Excited
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