The passage of small molecules through a water film supported by MgO(100): Transfer times from molecular dynamics simulations

2000 ◽  
Vol 113 (3) ◽  
pp. 1184-1193 ◽  
Author(s):  
C. Toubin ◽  
P. N. M. Hoang ◽  
S. Picaud ◽  
C. Girardet
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Water Film ◽  
Dynamics Simulations ◽  
Transfer Times

Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases

2019 ◽  
Vol 25 (5) ◽  
Author(s):  
Karl M. García-Ruiz ◽  
Andrés F. Marmolejo-Valencia ◽  
Augusto González-Navejas ◽  
Laura Dominguez ◽  
Carlos Amador-Bedolla
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Membrane permeability of small molecules from unbiased molecular dynamics simulations

2020 ◽  
Vol 153 (12) ◽  
pp. 124107 ◽  
Author(s):  
Andreas Krämer ◽  
An Ghysels ◽  
Eric Wang ◽  
Richard M. Venable ◽  
Jeffery B. Klauda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Membrane Permeability ◽  
Dynamics Simulations

Rheological Properties of Water Films Nanoconfined in Parallel Au Plates by Molecular Dynamics Simulations

2007 ◽  
Vol 121-123 ◽  
pp. 1109-1114
Author(s):  
M.L. Liao ◽  
Shin Pon Ju ◽  
Jenn Sen Lin ◽  
Y.S. Lin
Keyword(s):  
Molecular Dynamics ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Shear Viscosity ◽  
Water Film ◽  
Water Molecules ◽  
Water Films ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological properties of water films nanoconfined in two parallel Au plates are investigated with the aid of molecular dynamics simulations. The density distribution, velocity profile, and diffusion coefficients of the water film in a Couette flow are studied. Shear viscosity and its dependence on the shear rate of the water film are also examined in the present research. It is found that the density of the water molecules near the plates is much higher than that in the other regions. This indicates that many water molecules are adsorbed by the plates and adsorbed layers are formed in the vicinity of the plates. The diffusion of the whole film increases dramatically as the shear rate becomes greater than 1010 s-1. The shear viscosity decreases as the shear rate increases, especially for the water film with a small thickness, which indicates the shear-thinning behavior for viscosity of the nanoconfined film. Moreover, an increase in shear viscosity with a decrease in the film thickness can also be found in the present study.

scholarly journals Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

2021 ◽  
Author(s):  
Michael P. O'Hagan ◽  
Susanta Haldar ◽  
Juan C. Morales ◽  
Adrian J. Mulholland ◽  
M. Carmen Galan
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Solution Phase ◽  
Enhanced Sampling ◽  
Quadruplex Dna ◽  
G Quadruplex ◽  
Dynamics Simulations

Enhanced sampling molecular dynamics simulations and solution-phase experiments come together to demonstrate the diverse effects of G4-interactive small molecules.

Effect of water film on the plastic deformation of monocrystalline copper

RSC Advances ◽  
2016 ◽  
Vol 6 (99) ◽  
pp. 96824-96831 ◽  
Author(s):  
Junqin Shi ◽  
Yanan Zhang ◽  
Kun Sun ◽  
Liang Fang
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Molecular Dynamics Simulations ◽  
Deformation Behavior ◽  
Water Film ◽  
Effect Of Water ◽  
Plastic Deformation Behavior ◽  
Dynamics Simulations

The effect of a water film on the plastic deformation behavior and mechanism of monocrystalline copper are studied by molecular dynamics simulations.

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