scholarly journals Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

2015 ◽  
Vol 11 (8) ◽  
pp. 3572-3583 ◽  
Author(s):  
Yunjie Chen ◽  
Benoît Roux
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Atomic Model ◽  
Coarse Grained ◽  
Nonequilibrium Molecular Dynamics ◽  
Enhanced Sampling ◽  
Coarse Grained Model

The structure of polymer brushes near the transition from dilute to dense systems. A computer simulation study

Soft Matter ◽  
2021 ◽  
Author(s):  
Piotr Polanowski ◽  
Andrzej Sikorski
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Simulation Study ◽  
Polymer Brushes ◽  
Polymer Brush ◽  
Coarse Grained ◽  
Computer Simulation Study ◽  
Coarse Grained Model ◽  
Cooperative Motion

Monodisperse polymer brushes were studied by means of Monte Carlo simulations. A coarse-grained model of a polymer brush was designed in order and the Cooperative Motion Algorithm was employed to...

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.

scholarly journals Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system

2011 ◽  
Vol 47 (4) ◽  
pp. 699-712 ◽  
Author(s):  
Georgios G. Vogiatzis ◽  
Evangelos Voyiatzis ◽  
Doros N. Theodorou
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Nanocomposite System

Coarse-grained Monte Carlo simulations of nanogel–polyelectrolyte complexes: electrostatic effects

Soft Matter ◽  
2020 ◽  
Vol 16 (12) ◽  
pp. 3022-3028 ◽  
Author(s):  
Luis Pérez-Mas ◽  
Alberto Martín-Molina ◽  
Manuel Quesada-Pérez
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polyelectrolyte Complex ◽  
Coarse Grained ◽  
Electrostatic Effects ◽  
Polyelectrolyte Complexes ◽  
Coarse Grained Model

Coarse-grained model of nanogel–polyelectrolyte complex.

Phase Separated Morphology of P3HT:PCBM Bulk Heterojunction from Coarse-Grained Molecular Dynamics and Monte Carlo Simulation

2014 ◽  
Vol 1639 ◽  
Author(s):  
Tran Thinh To ◽  
Jing Han Yap ◽  
Rayavarapu Prasada Rao ◽  
Stefan Adams
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Active Layer ◽  
Bulk Heterojunction ◽  
Coarse Grained ◽  
Experimental Result ◽  
3 Dimensional ◽  
Coarse Grained Model ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

ABSTRACTMorphology of the active layer in bulk heterojunction P3HT:PCBM organic solar cell was studied using Monte Carlo (MC) and coarse-grained dynamics simulations. While coarse-grained molecular dynamics allow us to quickly estimate the P3HT:PCBM interfacial energy of bilayer structure as a function of underlying layer thickness, bridging the dimension and time gap between dynamics simulations and experiment is computationally expensive and therefore not viable. Using MC technique with input from dynamics simulations allowed us to speed up the calculation and obtain final morphological information based on energetics and entropy, and at the same time retained the physics fidelity in-built in our validated coarse-grained model. The final structure gives phase separated domains with dimension of approximately 12 nm, on par with reported experimental result. The method can be applied to other organic photovoltaics systems to predict active layer morphology relevant for device performance or 3-dimensional device modelling at continuum level.

Viscosity and Structural Alteration of a Coarse-Grained Model of Polystyrene under Steady Shear Flow Studied by Reverse Nonequilibrium Molecular Dynamics

2007 ◽  
Vol 40 (22) ◽  
pp. 8087-8095 ◽  
Author(s):  
Xiaoyu Chen ◽  
Paola Carbone ◽  
Welchy L. Cavalcanti ◽  
Giuseppe Milano ◽  
Florian Müller-Plathe
Keyword(s):  
Molecular Dynamics ◽  
Shear Flow ◽  
Structural Alteration ◽  
Steady Shear ◽  
Coarse Grained ◽  
Nonequilibrium Molecular Dynamics ◽  
Coarse Grained Model ◽  
Steady Shear Flow

Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble

1996 ◽  
Vol 259 (3-4) ◽  
pp. 321-330 ◽  
Author(s):  
Ulrich H.E. Hansmann ◽  
Yuko Okamoto ◽  
Frank Eisenmenger
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations
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