Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus

2021 ◽  
Author(s):  
Andrew G. Ford ◽  
Xue‐Zheng Cao ◽  
Micah J. Papanikolas ◽  
Takafumi Kato ◽  
Richard C. Boucher ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Airway Mucus ◽  
Dynamics Simulations

scholarly journals Deformation and rupture of vesicles confined in narrow channels

2017 ◽  
Vol 95 (10) ◽  
pp. 916-922 ◽  
Author(s):  
Alison Harman ◽  
Martine Bertrand ◽  
Béla Joós
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Blood Cells ◽  
Coarse Grained ◽  
Narrow Channels ◽  
Reduced Volume ◽  
Fluidic Devices ◽  
Dynamics Simulations ◽  
Lipid Bilayer Vesicles

Using coarse-grained molecular dynamics simulations, we investigate the rheological properties of lipid bilayer vesicles as they travel in tight capillaries, such as those found in the vasculature and micro-fluidic devices. By varying the channel size, we study the build-up of tension as the flow increases with the aim of predicting the location of lysis and the mechanisms of rupture. Highly confined, fully inflated vesicles show the greatest stress and rupture near their front tip. We also simulate vesicles with reduced volume v = 0.6, the same reduced volume as red blood cells, to show how stress builds up in those objects in various conditions.

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.

Molecular dynamics simulations of the rheological properties of graphene–PAO nanofluids

2018 ◽  
Vol 53 (23) ◽  
pp. 15969-15976 ◽  
Author(s):  
Lupeng Wu ◽  
Leon M. Keer ◽  
Jie Lu ◽  
Baoyu Song ◽  
Le Gu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document