scholarly journals Rheological properties of ring and linear polymers under start-up shear by molecular dynamics simulations

2019 ◽  
Vol 68 (13) ◽  
pp. 138301
Author(s):  
Jun-Sheng Yang ◽  
Duo-Hui Huang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Linear Polymers ◽  
Start Up ◽  
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

What can we Learn from Molecular Dynamics Simulations of Macromolecular Liquids?

1989 ◽  
Vol 177 ◽  
Author(s):  
Gary S. Grest ◽  
Kurt Kremer ◽  
Michael Murat
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Star Polymers ◽  
Coarse Grained ◽  
Linear Polymers ◽  
Coarse Grained Model ◽  
Percolation Clusters ◽  
Large Systems ◽  
Dynamics Simulations

ABSTRACTWe describe how molecular dynamics simulations for a relatively simple coarse grained model can be very useful for investigating the static and dynamic properties of polymers and other macromolecular liquids. We show that it is important to use a simplified coarse grained model instead of a detailed microscopic model if one is interested in studying on modern supercomputers large systems which also relax slowly. As examples we present results for isolated star polymers with f-arms and diluted gelation/percolation clusters. We find in agreement with recent neutron scattering experiments that diluted percolation clusters swell and that their fractal dimension is reduced from 2.5 to 2. We also discuss our results for a dense melt of entangled linear polymers to show that the method is effective at high density. Our results for the entangled melt cover the crossover from Rouse to reptation and strongly support the concept of reptation.

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