Effect of conjugation on phase transitions in thermoresponsive polymers: an atomistic and coarse-grained simulation study

Soft Matter ◽  
2017 ◽  
Vol 13 (16) ◽  
pp. 2907-2918 ◽  
Author(s):  
Joshua E. Condon ◽  
Tyler B. Martin ◽  
Arthi Jayaraman
Keyword(s):  
Phase Transitions ◽  
Simulation Study ◽  
Coarse Grained ◽  
Thermoresponsive Polymers

Sliding Dynamics of Ring on Polymer in Rotaxane: A Coarse-Grained Molecular Dynamics Simulation Study

2019 ◽  
Vol 52 (10) ◽  
pp. 3787-3793 ◽  
Author(s):  
Yusuke Yasuda ◽  
Masatoshi Toda ◽  
Koichi Mayumi ◽  
Hideaki Yokoyama ◽  
Hiroshi Morita ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Sliding Dynamics ◽  
Coarse Grained Molecular Dynamics

Effect of oligonucleic acid (ONA) backbone features on assembly of ONA–star polymer conjugates: a coarse-grained molecular simulation study

Soft Matter ◽  
2017 ◽  
Vol 13 (38) ◽  
pp. 6770-6783 ◽  
Author(s):  
Joshua E. Condon ◽  
Arthi Jayaraman
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Coarse Grained ◽  
Star Polymer ◽  
Backbone Flexibility ◽  
Polymer Architecture ◽  
Polymer Conjugates ◽  
Coarse Grained Simulations

Using coarse-grained simulations, we study the effect of varying oligonucleic acid (ONA) backbone flexibility, ONA charge and star polymer architecture on structure and thermodynamics of ONA–star polymer conjugates assembly.

scholarly journals Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (23) ◽  
pp. 13008-13017 ◽  
Author(s):  
Jun Liu ◽  
Haixiao Wan ◽  
Huanhuan Zhou ◽  
Yancong Feng ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Bound Rubber ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The formation mechanism of the bound rubber in elastomer nanocomposites using the coarse-grained molecular-dynamics simulations.

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...

Coadsorption of Counterionic Colloids at Fluid Interfaces: A Coarse-Grained Simulation Study of Gibbs Monolayers

Langmuir ◽  
2020 ◽  
Vol 36 (11) ◽  
pp. 2877-2885
Author(s):  
Alejandro Cuetos ◽  
Neftali Morillo ◽  
Bruno Martı́nez−Haya
Keyword(s):  
Simulation Study ◽  
Coarse Grained ◽  
Fluid Interfaces

scholarly journals Multi-Peptide Adsorption on Uncharged Solid Surfaces: A Coarse-Grained Simulation Study

Engineering ◽  
2020 ◽  
Vol 6 (2) ◽  
pp. 186-195 ◽  
Author(s):  
Ruosang Qiu ◽  
Jie Xiao ◽  
Xiao Dong Chen
Keyword(s):  
Simulation Study ◽  
Solid Surfaces ◽  
Coarse Grained ◽  
Peptide Adsorption

A coarse grained molecular dynamics simulation study on the structural properties of carbon nanotube–dendrimer composites

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3151-3163 ◽  
Author(s):  
Sajjad Kavyani ◽  
Mitra Dadvar ◽  
Hamid Modarress ◽  
Sepideh Amjad-Iranagh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Properties ◽  
Coarse Grained Molecular Dynamics

By coarse grained molecular dynamics, the effect of the size and hydrophilic/hydrophobic properties of the interior/exterior structures of the dendrimers in carbon nanotube–dendrimer composites has been studied, to find a stable composite with the capability to be used in drug delivery.

Formation of ordered mesostructured TiO2 thin films: a soft coarse-grained simulation study

2017 ◽  
Vol 19 (41) ◽  
pp. 28249-28262 ◽  
Author(s):  
Qiyun Tang ◽  
Paula C. Angelomé ◽  
Galo J. A. A. Soler-Illia ◽  
Marcus Müller
Keyword(s):  
Thin Films ◽  
Simulation Study ◽  
Coarse Grained ◽  
Tio2 Thin Films

Variation of the dispersity index D as water and HCl evaporate distinctly. Right panels show the snapshots of formed mesopores.

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