scholarly journals Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study

2013 ◽  
Vol 16 (4) ◽  
pp. 43004 ◽  
Author(s):  
Ilnytskyi
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Bulk Phase ◽  
Coarse Grained ◽  
Grafting Density ◽  
Self Assembled ◽  
Coarse Grained Molecular Dynamics

scholarly journals Coarse-grained molecular dynamics studies of the structure and stability of peptide-based drug amphiphile filaments

Soft Matter ◽  
2017 ◽  
Vol 13 (42) ◽  
pp. 7721-7730 ◽  
Author(s):  
Myungshim Kang ◽  
Honggang Cui ◽  
Sharon M. Loverde
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Coarse Grained ◽  
Structure And Stability ◽  
Self Assembled ◽  
Coarse Grained Molecular Dynamics

Peptide-based supramolecular filaments, in particular filaments self-assembled by drug amphiphiles (DAs), possess great potential in the field of drug delivery.

Molecular dynamics simulations of the structural, mechanical and visco-elastic properties of polymer nanocomposites filled with grafted nanoparticles

2015 ◽  
Vol 17 (11) ◽  
pp. 7196-7207 ◽  
Author(s):  
Jianxiang Shen ◽  
Jun Liu ◽  
Haidong Li ◽  
Yangyang Gao ◽  
Xiaolin Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Chain Length ◽  
Elastic Properties ◽  
Coarse Grained ◽  
Grafting Density ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

In this work we have adopted coarse-grained molecular dynamics simulations to systematically investigate the effects of the grafting density and the grafted chain length on the structural, mechanical and visco-elastic properties of polymer nanocomposites (PNCs).

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.

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

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