Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts

2018 ◽  
Vol 20 (32) ◽  
pp. 20996-21007 ◽  
Author(s):  
Shu-Jia Li ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Polymer Melts ◽  
Md Simulations ◽  
Rotational Dynamics ◽  
Linear Polymer ◽  
Coarse Grained ◽  
Probe Particle ◽  
Coarse Grained Molecular Dynamics

Translational and rotational dynamics of a single rigid ultra-thin nanorod probe particle in linear polymer melts are investigated using coarse-grained molecular dynamics (CG-MD) simulations.

scholarly journals Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study

Soft Matter ◽  
2018 ◽  
Vol 14 (15) ◽  
pp. 2796-2807 ◽  
Author(s):  
Andrea Catte ◽  
Mark R. Wilson ◽  
Martin Walker ◽  
Vasily S. Oganesyan
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Md Simulations ◽  
Antimicrobial Action ◽  
Coarse Grained ◽  
Cationic Peptide ◽  
Coarse Grained Molecular Dynamics

Antimicrobial action of a cationic peptide is modelled by large scale MD simulations.

scholarly journals Friction between ring polymer brushes

Soft Matter ◽  
2015 ◽  
Vol 11 (16) ◽  
pp. 3139-3148 ◽  
Author(s):  
Aykut Erbaş ◽  
Jarosław Paturej
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Brushes ◽  
Polymer Brush ◽  
Linear Polymer ◽  
Coarse Grained ◽  
Ring Polymer ◽  
Dynamics Simulations ◽  
Scaling Arguments ◽  
Coarse Grained Molecular Dynamics

Friction between ring polymer brush bilayers sliding past each other is studied using extensive coarse-grained molecular dynamics simulations and scaling arguments, and the results are compared to the friction between bilayers of linear polymer brushes.

A Study of Hierarchical Biological Composite Structures Via a Coarse-Grained Molecular Dynamics Simulation Approach

2016 ◽  
Vol 08 (06) ◽  
pp. 1650084 ◽  
Author(s):  
Lei Gao ◽  
Guohua Nie ◽  
Teng Zhang
Keyword(s):  
Molecular Dynamics ◽  
Composite Structures ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Simulation Approach ◽  
Brick And Mortar ◽  
The Hierarchical Structure ◽  
Toughness Enhancement ◽  
Coarse Grained Molecular Dynamics

A coarse-grained molecular dynamics (MD) simulation approach based on a widely used fuse model is developed to study the mechanical behaviors of hierarchical brick and mortar bio-composites made from hard minerals and soft polymers. Massively parallel MD simulations are performed to investigate the toughness enhancement and the effect of stochastic variations in brick strength in representative bio-composites. Our simulations indicate that the hierarchical structure of bio-composites not only plays a key role in toughness optimization, but also reduces the sensitivity of the structure to biomineral imperfections. This work demonstrates a simple and efficient simulation platform for designing novel biomimetic materials.

Investigation of the Microscopic Viscoelastic Property for Cross-linked Polymer Network by Molecular Dynamics Simulation

2011 ◽  
Vol 39 (1) ◽  
pp. 44-58 ◽  
Author(s):  
Y. Masumoto ◽  
Y. Iida
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Analytical Method ◽  
Viscoelastic Properties ◽  
Polymer Network ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
The Cross ◽  
Microscopic Dynamic ◽  
Coarse Grained Molecular Dynamics

Abstract The purpose of this work is to develop a new analytical method for simulating the microscopic mechanical property of the cross-linked polymer system using the coarse-grained molecular dynamics simulation. This new analytical method will be utilized for the molecular designing of the tire rubber compound to improve the tire performances such as rolling resistance and wet traction. First, we evaluate the microscopic dynamic viscoelastic properties of the cross-linked polymer using coarse-grained molecular dynamics simulation. This simulation has been conducted by the coarse-grained molecular dynamics program in the OCTA) (http://octa.jp/). To simplify the problem, we employ the bead-spring model, in which a sequence of beads connected by springs denotes a polymer chain. The linear polymer chains that are cross-linked by the cross-linking agents express the three-dimensional cross-linked polymer network. In order to obtain the microscopic dynamic viscoelastic properties, oscillatory deformation is applied to the simulation cell. By applying the time-temperature reduction law to this simulation result, we can evaluate the dynamic viscoelastic properties in the wide deformational frequency range including the rubbery state. Then, the stress is separated into the nonbonding stress and the bonding stress. We confirm that the contribution of the nonbonding stress is larger at lower temperatures. On the other hand, the contribution of the bonding stress is larger at higher temperatures. Finally, analyzing a change of microscopic structure in dynamic oscillatory deformation, we determine that the temperature/frequency dependence of bond stress response to a dynamic oscillatory deformation depends on the temperature dependence of the average bond length in the equilibrium structure and the temperature/frequency dependence of bond orientation. We show that our simulation is a useful tool for studying the microscopic properties of a cross-linked polymer.

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