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.

Coarse-grained molecular dynamics modeling of the kinetics of lamellar block copolymer defect annealing

2016 ◽  
Vol 15 (1) ◽  
pp. 013508 ◽  
Author(s):  
Andrew J. Peters ◽  
Richard A. Lawson ◽  
Benjamin D. Nation ◽  
Peter J. Ludovice ◽  
Clifford L. Henderson
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymer ◽  
Coarse Grained ◽  
Dynamics Modeling ◽  
Defect Annealing ◽  
Molecular Dynamics Modeling ◽  
Kinetics Of ◽  
Coarse Grained Molecular Dynamics

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 Dissipative particle dynamics model of homogalacturonan based on molecular dynamics simulations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
P. M. Pieczywek ◽  
W. Płaziński ◽  
A. Zdunek
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Large Scale ◽  
Dissipative Particle Dynamics ◽  
Three Dimensional ◽  
Structural Features ◽  
Particle Dynamics ◽  
Distribution Functions ◽  
Coarse Grained ◽  
Dynamics Model

Abstract In this study we present an alternative dissipative particle dynamics (DPD) parametrization strategy based on data extracted from the united-atom molecular simulations. The model of the homogalacturonan was designed to test the ability of the formation of large-scale structures via hydrogen bonding in water. The extraction of coarse-grained parameters from atomistic molecular dynamics was achieved by means of the proposed molecule aggregation algorithm based on an iterative nearest neighbour search. A novel approach to a time-scale calibration scheme based on matching the average velocities of coarse-grained particles enabled the DPD forcefield to reproduce essential structural features of homogalacturonan molecular chains. The successful application of the proposed parametrization method allowed for the reproduction of the shapes of radial distribution functions, particle velocities and diffusivity of the atomistic molecular dynamics model using DPD force field. The structure of polygalacturonic acid molecules was mapped into the DPD force field by means of the distance and angular bond characteristics, which closely matched the MD results. The resulting DPD trajectories showed that randomly dispersed homogalacturonan chains had a tendency to aggregate into highly organized 3D structures. The final structure resembled a three-dimensional network created by tightly associated homogalacturonan chains organized into thick fibres.

1510 Coarse-Grained Molecular Dynamics Study of Dynamic Behavior of Rubbers

2013 ◽  
Vol 2013.26 (0) ◽  
pp. _1510-1_-_1510-2_
Author(s):  
Masatoshi SATO ◽  
Kentaro NAGAYA ◽  
Yosuke KIMURA ◽  
Katsumi HAGITA
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Behavior ◽  
Coarse Grained ◽  
Coarse Grained Molecular Dynamics
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