Colloidal Shear Thickening Fluids Using Variable Shaped Functional Star Particles: A Molecular Dynamics Study

2021 ◽  
Author(s):  
Rofiques Salehin ◽  
Rongguang Xu ◽  
Stefanos Papanikolaou
Keyword(s):  
Molecular Dynamics ◽  
Shear Thickening ◽  
Packing Fraction ◽  
Coarse Grained ◽  
Leg Length ◽  
Colloidal Fluids ◽  
Wide Range ◽  
Shear Thickening Fluids ◽  
Functional Complex ◽  
Dynamics Simulations

Complex colloidal fluids, depending on particulates’ shapes and packing fractions, may have a wide range of shear thinning and thickening behaviors. A particular interesting way to transition between different types of such behavior is by infusing functional complex particles that can be manufactured using modern techicques such as 3D printing. In this paper, we display 2D molecular dynamics simulations of such fluids with infused star-shaped functional particles, with variable leg length and number of legs, as they are infused in a non-interacting, coarse-grained fluid. We vary the packing fraction (ϕ) of the system, and for each different system we apply shear with various strain rate that turns the fluid into a jammed state and rise the apparent viscosity of fluid. We demonstrate the dependence of viscosity with the particles’ packing fraction. We show the role of shape and design dependence of the functional particles towards the transition to a shear thickening fluid .

scholarly journals Colloidal Shear-Thickening Fluids Using Variable Functional Star-Shaped Particles: A Molecular Dynamics Study

Materials ◽  
2021 ◽  
Vol 14 (22) ◽  
pp. 6867
Author(s):  
Rofiques Salehin ◽  
Rong-Guang Xu ◽  
Stefanos Papanikolaou
Keyword(s):  
Molecular Dynamics ◽  
Shear Thickening ◽  
Packing Fraction ◽  
Leg Length ◽  
Colloidal Fluids ◽  
Wide Range ◽  
Shear Thickening Fluids ◽  
Dynamics Simulations ◽  
Thickened Fluid

Complex colloidal fluids, depending on constituent shapes and packing fractions, may have a wide range of shear-thinning and/or shear-thickening behaviors. An interesting way to transition between different types of such behavior is by infusing complex functional particles that can be manufactured using modern techniques such as 3D printing. In this paper, we perform 2D molecular dynamics simulations of such fluids with infused star-shaped functional particles, with a variable leg length and number of legs, as they are infused in a non-interacting fluid. We vary the packing fraction (ϕ) of the system, and for each different system, we apply shear at various strain rates, turning the fluid into a shear-thickened fluid and then, in jammed state, rising the apparent viscosity of the fluid and incipient stresses. We demonstrate the dependence of viscosity on the functional particles’ packing fraction and we show the role of shape and design dependence of the functional particles towards the transition to a shear-thickening fluid.

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

Adsorption-induced co-assembly of hairy and isotropic particles

2020 ◽  
Vol 22 (16) ◽  
pp. 8757-8767
Author(s):  
Tomasz Staszewski ◽  
Małgorzata Borówko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

We use coarse-grained molecular dynamics simulations to study the behavior of polymer-tethered particles immersed in fluids of isotropic particles.

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