Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms

2004 ◽  
Vol 121 (3) ◽  
pp. 1542-1547 ◽  
Author(s):  
Guang-Jun Guo ◽  
Yi-Gang Zhang ◽  
Ya-Juan Zhao ◽  
Keith Refson ◽  
Gui-Hua Shan
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
Gas Hydrate ◽  
Water Clusters ◽  
Bulk Liquid ◽  
Nucleation Mechanisms

scholarly journals Deprotonation of formic acid in collisions with a liquid water surface studied by molecular dynamics and metadynamics simulations

2016 ◽  
Vol 18 (43) ◽  
pp. 29756-29770 ◽  
Author(s):  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Formic Acid ◽  
Liquid Water ◽  
Water Surface ◽  
Bulk Liquid ◽  
Water Interface ◽  
Air Water Interface

Formic acid has a lower barrier to deprotonation at the air–water interface than in bulk liquid water.

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.

The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

2015 ◽  
Vol 142 (24) ◽  
pp. 244507 ◽  
Author(s):  
Pierfranco Demontis ◽  
Jorge Gulín-González ◽  
Marco Masia ◽  
Marco Sant ◽  
Giuseppe B. Suffritti
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Bulk Liquid

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

Molecular Dynamics Simulation Studies of Gas Hydrate Growth with Impingement

2021 ◽  
pp. 130705
Author(s):  
Yang Liu ◽  
Cong Chen ◽  
Wenfeng Hu ◽  
Weizhong Li ◽  
Bo Dong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Hydrate ◽  
Dynamics Simulation ◽  
Simulation Studies
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