Intrinsic structure and dynamics of monolayer ring polymer melts

Soft Matter ◽  
2021 ◽  
Author(s):  
Jinseong Kim ◽  
Jun Mo Kim ◽  
Chunggi Baig
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Dimensional ◽  
Intrinsic Structure ◽  
Dynamical Characteristics ◽  
Structure And Dynamics ◽  
Ring Polymers ◽  
Ring Polymer ◽  
Dynamics Simulations ◽  
Flexible Ring

We present the general structural and dynamical characteristics of flexible ring polymers in narrowly confined two-dimensional (2D) melt systems using atomistic molecular dynamics simulations. The results are further analyzed via...

scholarly journals Effects of Topological Constraints on Penetration Structures of Semi-Flexible Ring Polymers

Polymers ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 2659
Author(s):  
Fuchen Guo ◽  
Ke Li ◽  
Jiaxin Wu ◽  
Linli He ◽  
Linxi Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Effective Potential ◽  
Topological Constraints ◽  
Chain Stiffness ◽  
Ring Polymers ◽  
Dynamics Simulations ◽  
Flexible Ring ◽  
Peak Value ◽  
Improved Algorithm

The effects of topological constraints on penetration structures of semi-flexible ring polymers in a melt are investigated using molecular dynamics simulations, considering simultaneously the effects of the chain stiffness. Three topology types of rings are considered: 01-knot (the unknotted), 31-knot and 61-knot ring polymers, respectively. With the improved algorithm to detect and quantify the inter-ring penetration (or inter-ring threading), the degree of ring threading does not increase monotonously with the chain stiffness, existing a peak value at the intermediate stiffness. It indicates that rings interpenetrate most at intermediate stiffness where there is a balance between coil expansion (favoring penetrations) and stiffness (inhibiting penetrations). Meanwhile, the inter-ring penetration would be suppressed with the knot complexity of the rings. The analysis of effective potential between the rings provides a better understanding for this non-monotonous behavior in inter-ring penetration.

Conformational Behavior and Self-Assembly of Disjoint Semi-Flexible Ring Polymers Adsorbed on Solid Substrates

Soft Matter ◽  
2021 ◽  
Author(s):  
Yu Zhu ◽  
Sunil P. B. Kumar ◽  
Mohamed Laradji
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Spatial Organization ◽  
Coarse Grained ◽  
Conformational Behavior ◽  
Solid Substrates ◽  
Ring Polymers ◽  
Dynamics Simulations ◽  
Flexible Ring

The conformational behavior and spatial organization of self-avoiding semi-flexible ring polymers that are fully adsorbed on solid substrates are investigated via systematic coarse-grained molecular dynamics simulations. Our results show that...

Structure and Dynamics of Multiple Cationic Vectors−siRNA Complexation by All-Atomic Molecular Dynamics Simulations

2010 ◽  
Vol 114 (28) ◽  
pp. 9231-9237 ◽  
Author(s):  
Defang Ouyang ◽  
Hong Zhang ◽  
Harendra S. Parekh ◽  
Sean C. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure And Dynamics ◽  
Dynamics Simulations

Molecular dynamics simulations of bottlebrush macromolecules in two dimensional polymeric melts under flow conditions

Soft Matter ◽  
2011 ◽  
Vol 7 (6) ◽  
pp. 2805 ◽  
Author(s):  
Jan-Michael Y. Carrillo ◽  
Sergei S. Sheiko ◽  
Andrey V. Dobrynin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Dimensional ◽  
Flow Conditions ◽  
Dynamics Simulations

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

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