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.

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.

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.

Role of Hydrophobicity on Self-Assembly by Peptide Amphiphiles via Molecular Dynamics Simulations

Langmuir ◽  
2014 ◽  
Vol 30 (26) ◽  
pp. 7745-7754 ◽  
Author(s):  
Iris W. Fu ◽  
Cade B. Markegard ◽  
Brian K. Chu ◽  
Hung D. Nguyen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Peptide Amphiphiles ◽  
Dynamics Simulations

Quenching of fully symmetric mixtures of oppositely charged microgels: the role of soft stiffness

Soft Matter ◽  
2018 ◽  
Vol 14 (24) ◽  
pp. 5106-5120 ◽  
Author(s):  
Thiago Colla ◽  
Ronald Blaak ◽  
Christos N. Likos
Keyword(s):  
Molecular Dynamics ◽  
Binary System ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Oppositely Charged

Using molecular dynamics simulations, we investigate the self-assembly of a coarse-grained binary system of oppositely charged microgels, symmetric in size and concentration.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure

2021 ◽  
Vol 23 (10) ◽  
pp. 5984-5991
Author(s):  
Letizia Tavagnacco ◽  
Ester Chiessi ◽  
Emanuela Zaccarelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chain ◽  
Linear Polymer ◽  
Dynamics Simulations ◽  
Linear Polymer Chain

By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we unveil the role of pressure in the coil-to-globule transition of poly(N-isopropylacrylamide) (PNIPAM).

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