scholarly journals Self-assembly dynamics for the transition of a globular aggregate to a fibril network of lysozyme proteins via a coarse-grained Monte Carlo simulation

AIP Advances ◽  
2015 ◽  
Vol 5 (9) ◽  
pp. 092502 ◽  
Author(s):  
R. B. Pandey ◽  
B. L. Farmer ◽  
Bernard S. Gerstman
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Self Assembly ◽  
Coarse Grained

Coarse-grained Monte Carlo simulation of excitation and ionization collisions

2016 ◽  
Author(s):  
Hai P. Le ◽  
Bokai Yan ◽  
Russel E. Caflisch ◽  
Jean-Luc Cambier
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Coarse Grained

scholarly journals Simulations of the 2D self-assembly of tripod-shaped building blocks

2020 ◽  
Vol 11 ◽  
pp. 884-890
Author(s):  
Łukasz Baran ◽  
Wojciech Rżysko ◽  
Edyta Słyk
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Diffraction Pattern ◽  
Triangular Lattice ◽  
Self Assembly ◽  
Building Blocks ◽  
Coarse Grained ◽  
Coarse Grained Model

We introduce a molecular dynamics (MD) coarse-grained model for the description of tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules. We wanted to further extend its possibilities to trifunctional molecules to prove its versatility. For the chosen systems we have also compared the MD results with Monte Carlo results on a triangular lattice. We have shown that the constraints present in the latter method can enforce the formation of completely different structures, not reproducible with off-lattice simulations. In addition to that, we have characterized the obtained structures regarding various parameters such as theoretical diffraction pattern and average association number.

Computer Simulation of Self-Assembly of Disc-Shaped Nanoparticles

2013 ◽  
Vol 710 ◽  
pp. 716-719
Author(s):  
Bo Du ◽  
Zi Lu Wang ◽  
Xue Hao He
Keyword(s):  
Computer Simulation ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Simulated Annealing ◽  
Formation Mechanism ◽  
Self Assembly ◽  
Nematic Phase ◽  
The Self ◽  
Isotropic Phase ◽  
Shaped Nanoparticles

Understanding how nanoparticles self-assemble into specific structures is important in biology. The self-assembly structures of disc-shaped nanoparticles are investigated using Gay Berne potential. Through the simulated annealing Monte Carlo simulation underNVTcondition, we found that various nanostructures such as nematic phase and isotropic phase are discovered. The formation mechanism of these novel nanostructures is discussed.

scholarly journals Stepwise study on Janus-like particles fabricated by polymeric mixtures within soft droplets: a Monte Carlo simulation

RSC Advances ◽  
2017 ◽  
Vol 7 (61) ◽  
pp. 38666-38676 ◽  
Author(s):  
Yuping Sheng ◽  
Li Xia ◽  
Guanzhou Yang ◽  
Yiqing Xia ◽  
Yong Huang ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Self Assembly ◽  
The Self ◽  
Janus Particles ◽  
Polymer Mixtures ◽  
Assembly Behavior

Janus particles were fabricated using different polymer mixtures and the self-assembly behavior for different particles was compared.

scholarly journals Monte Carlo simulation of evaporation-driven self-assembly in suspensions of colloidal rods

2016 ◽  
Vol 94 (6) ◽  
Author(s):  
Nikolai I. Lebovka ◽  
Nikolai V. Vygornitskii ◽  
Volodymyr A. Gigiberiya ◽  
Yuri Yu. Tarasevich
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Self Assembly ◽  
Colloidal Rods
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