Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO2-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: A molecular dynamics simulation study

2010 ◽  
Vol 133 (1) ◽  
pp. 014504 ◽  
Author(s):  
Ioannis Skarmoutsos ◽  
Elvira Guardia ◽  
Jannis Samios
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Electron Donor ◽  
Simulation Study ◽  
Supercritical Co2 ◽  
Dynamics Simulation ◽  
Donor Acceptor

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

Self-assembly of donor–acceptor semiconducting polymers in solution thin films: a molecular dynamics simulation study

2017 ◽  
Vol 5 (37) ◽  
pp. 9602-9610 ◽  
Author(s):  
Makoto Yoneya ◽  
Satoshi Matsuoka ◽  
Jun’ya Tsutsumi ◽  
Tatsuo Hasegawa
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Self Assembly ◽  
Semiconducting Polymers ◽  
Dynamics Simulation ◽  
Polymer Thin Film ◽  
Donor Acceptor

The direction of π-stacking in a polymer thin film is crucially important in applications of semiconducting polymers.

Hydrogen Bonding and Dynamic Crossover in Polyamide-66: A Molecular Dynamics Simulation Study

2008 ◽  
Vol 41 (19) ◽  
pp. 7211-7218 ◽  
Author(s):  
Hossein Ali Karimi-Varzaneh ◽  
Paola Carbone ◽  
Florian Müller-Plathe
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Polyamide 66 ◽  
Dynamic Crossover
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