Photoluminescent organic polymer nanofilms formed in water through a self-assembly formation mechanism

2019 ◽  
Vol 7 (11) ◽  
pp. 3286-3293 ◽  
Author(s):  
Baoxi Feng ◽  
Zhen Xu ◽  
Jiayu Wang ◽  
Fei Feng ◽  
Lin Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Real Time ◽  
Formation Mechanism ◽  
Self Assembly ◽  
Organic Polymer ◽  
Assembly Mechanism ◽  
Real Time Visualization ◽  
Dynamics Simulations

A self-assembly mechanism is demonstrated for the formation of polymer nanofilms based on real-time visualization and molecular dynamics simulations.

scholarly journals Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal–carbon bonding

Nanoscale ◽  
2016 ◽  
Vol 8 (6) ◽  
pp. 3796-3808 ◽  
Author(s):  
Qingming Deng ◽  
Thomas Heine ◽  
Stephan Irle ◽  
Alexey A. Popov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Self Assembly ◽  
Crucial Role ◽  
Decisive Role ◽  
Endohedral Metallofullerenes ◽  
Dynamics Simulations ◽  
Carbon Bonding

Molecular dynamics simulations of the endohedral metallofullerene formation reveal a crucial role of the cooling gas (He) and the strength of metal–carbon bonding in the formation mechanism.

Improving the productivity of monodisperse polyhedral cages by the rational design of kinetic self-assembly pathways

2018 ◽  
Vol 20 (15) ◽  
pp. 10030-10037
Author(s):  
Xiangze Zeng ◽  
Zhan-Wei Li ◽  
Xiaoyan Zheng ◽  
Lizhe Zhu ◽  
Zhao-Yan Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Self Assembly ◽  
Rational Design ◽  
Network Models ◽  
Coarse Grained ◽  
Patchy Particles ◽  
Dynamics Simulations ◽  
Assembly Pathways

By constructing kinetic network models from extensive coarse-grained molecular dynamics simulations, we elucidated the formation mechanism of the dodecahedral cage and further improved the productivity of the dodecahedral cage through the rational design of the patch arrangement of patchy particles.

Molecular dynamics simulations reveal the assembly mechanism of polysaccharides in marine aerosols

2014 ◽  
Vol 16 (47) ◽  
pp. 25935-25941 ◽  
Author(s):  
Lu Sun ◽  
Xin Li ◽  
Thomas Hede ◽  
Yaoquan Tu ◽  
Caroline Leck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Marine Aerosols ◽  
Assembly Mechanism ◽  
Calcium Cations ◽  
Dynamics Simulations

This figure represents the configuration of the marine gel after the polysaccharides undergo self-assembly. The calcium cations are blended inside the assembly and they act as ionic bridges.

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...

scholarly journals Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (23) ◽  
pp. 13008-13017 ◽  
Author(s):  
Jun Liu ◽  
Haixiao Wan ◽  
Huanhuan Zhou ◽  
Yancong Feng ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Bound Rubber ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The formation mechanism of the bound rubber in elastomer nanocomposites using the coarse-grained molecular-dynamics simulations.

scholarly journals Formation of Dislocations in the Growth of Silicon along Different Crystallographic Directions—A Molecular Dynamics Study

Crystals ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 346 ◽  
Author(s):  
Naigen Zhou ◽  
Xiuqin Wei ◽  
Lang Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Atomic Interaction ◽  
Seed Crystals ◽  
Dynamics Simulations ◽  
Dislocation Formation

Molecular dynamics simulations of the seeded solidification of silicon along <100>, <110>, <111> and <112> directions have been carried out. The Tersoff potential is adopted for computing atomic interaction. The control of uniaxial strains in the seed crystals is enabled in the simulations. The results show that the dislocation forms stochastically at the crystal/melt interface, with the highest probability of the formation in <111> growth, which agrees with the prediction from a previously proposed twinning-associated dislocation formation mechanism. Applications of the strains within a certain range are found to inhibit the {111}-twinning-associated dislocation formation, while beyond this range they are found to induce dislocation formation by different mechanisms.

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