scholarly journals Self-Assembly of Nanoparticles Decorated by Liquid Crystalline Groups: Computer Simulations

2020 ◽  
Author(s):  
Jaroslav Ilnytskyi
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulations ◽  
Self Assembly ◽  
Surface Density ◽  
Liquid Crystalline ◽  
Terminal Group ◽  
The Self ◽  
Coarse Grained ◽  
Atomistic Simulations ◽  
Group Attachment

We present the results of the computer simulations for the self-assembly of decorated nanoparticles. The models are rather generic and comprise a central core and a shell of ligands containing terminal liquid crystalline group, including the case of the azobenzene chromophores. The simulations are performed using the coarse-grained molecular dynamics with the effective soft-core interparticle interaction potentials obtained from the atomistic simulations. The discussion is centred around the set of the self-assembled morphologies in a melt of 100–200 of such decorated nanoparticles obtained upon the change of the temperature, surface density of ligands, the type of the terminal group attachment, as well as the prediction of the possibility of photo-assisted self-assembly of the nanoparticles decorated by the azobenzene chromophores.

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

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...

The self-assembly mechanism of tetra-peptides from the motif of β-amyloid peptides: a combined coarse-grained and all-atom molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100072-100078 ◽  
Author(s):  
Lijun Liang ◽  
Li-Wei Wang ◽  
Jia-Wei Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Aβ Peptides ◽  
Amyloid Peptides ◽  
Assembly Mechanism ◽  
Β Amyloid

Understanding the self-assembly mechanisms of tetra-peptides from Aβ-peptides into different nanostructures.

scholarly journals Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

Soft Matter ◽  
2015 ◽  
Vol 11 (4) ◽  
pp. 680-691 ◽  
Author(s):  
Anna Akinshina ◽  
Martin Walker ◽  
Mark R. Wilson ◽  
Gordon J. T. Tiddy ◽  
Andrew J. Masters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Atomistic Simulations ◽  
Aggregation Behaviour ◽  
Dynamics Simulations

Molecular dynamics simulations of non-ionic triphenylene-based chromonic liquid crystal molecules demonstrate self-assembly of the molecules into stacks and “quasi-isodesmic” aggregation behaviour.

Coarse-grained molecular dynamics study on the self-assembly of Gemini surfactants: the effect of spacer length

2017 ◽  
Vol 19 (6) ◽  
pp. 4462-4468 ◽  
Author(s):  
Pan Wang ◽  
Shuai Pei ◽  
Muhan Wang ◽  
Youguo Yan ◽  
Xiaoli Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Self Assembly ◽  
Gemini Surfactants ◽  
Molecular Level ◽  
Underlying Mechanism ◽  
The Self ◽  
Coarse Grained ◽  
Spacer Length ◽  
Coarse Grained Molecular Dynamics

This work provides a molecular-level understanding of the underlying mechanism of the self-assembly of Gemini surfactants.

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