scholarly journals Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers

2008 ◽  
Vol 29 (15) ◽  
pp. 2603-2612 ◽  
Author(s):  
Jakob Schluttig ◽  
Michael Bachmann ◽  
Wolfhard Janke
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Study ◽  
Statistical Properties ◽  
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.

Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study

2019 ◽  
Vol 21 (24) ◽  
pp. 13258-13267 ◽  
Author(s):  
Jian-Bo Wu ◽  
Shu-Jia Li ◽  
Hong Liu ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Reaction Kinetics ◽  
Dynamic Behavior ◽  
Coarse Grained ◽  
Exchange Reactions ◽  
Dynamics Model ◽  
System P ◽  
Intrinsic Mechanism ◽  
Kinetics Of

We used the hybrid molecular dynamics–Monte Carlo (MD–MC) algorithm to establish a molecular dynamics model that can accurately reflect bond exchange reactions, and reveal the intrinsic mechanism of the dynamic behavior of the vitrimer system.

Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells

2021 ◽  
Author(s):  
Tobias Koch ◽  
Jim-Martin Bachmann ◽  
Tobias Lettmann ◽  
Nikos Doltsinis
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Solar Cell ◽  
Charge Transport ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Kinetic Monte Carlo ◽  
Coarse Grained ◽  
Bulk Heterojunction Solar Cell ◽  
Kinetic Monte Carlo Simulations

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse grained molecular dynamics. Different methods for...

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