Hydrogen bonding in water nanoconfined between graphene surfaces: a molecular dynamics simulation study

2013 ◽  
Vol 16 (1) ◽  
Author(s):  
Hossein Eslami ◽  
Neda Heydari
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation

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.

The effect of hydrogen bonding on oligoleucine structure in water: A molecular dynamics simulation study

2010 ◽  
Vol 46 (12) ◽  
pp. 2310-2320 ◽  
Author(s):  
Ben Hanson ◽  
Dmitry Bedrov ◽  
Jules J. Magda ◽  
Grant D. Smith
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation

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

scholarly journals Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study

2015 ◽  
Vol 17 (13) ◽  
pp. 8431-8440 ◽  
Author(s):  
Dietmar Paschek ◽  
Benjamin Golub ◽  
Ralf Ludwig
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Protic Ionic Liquids

We report results of molecular dynamics (MD) simulations characterising the hydrogen bonding in mixtures of two different protic ionic liquids sharing the same cation: triethylammonium-methylsulfonate (TEAMS) and triethylammonium-triflate (TEATF).

Synergistic host–guest hydrophobic and hydrogen bonding interactions in the complexation between endo-functionalized molecular tube and strongly hydrophilic guest molecules in aqueous solution

2018 ◽  
Vol 20 (24) ◽  
pp. 16540-16550 ◽  
Author(s):  
Rabindranath Paul ◽  
Sandip Paul
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Guest Molecules ◽  
Hydrogen Bonding Interactions ◽  
Molecular Tube

Molecular dynamics simulation study of the recognition of hydrophilic molecules by an endo-functionalized molecular tube in aqueous solution.

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