scholarly journals Exploiting scaling laws for designing polymeric bottle brushes: a theoretical coarse-graining for homopolymeric branched polymers

2019 ◽  
Vol 21 (27) ◽  
pp. 14873-14878 ◽  
Author(s):  
Pietro Corsi ◽  
Elia Roma ◽  
Tecla Gasperi ◽  
Fabio Bruni ◽  
Barbara Capone
Keyword(s):  
Scaling Laws ◽  
Star Polymers ◽  
Coarse Graining ◽  
Branched Polymers ◽  
Coarse Grain ◽  
Multiscale Approach ◽  
Bottle Brushes

Scaling multiscale approach to coarse grain bottle brushes polymeric macromolecules as effective chains of tethered star polymers.

Highly efficient synthesis and characterization of multiarm and miktoarm star-long-branched polymers via click chemistry

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34466-34474 ◽  
Author(s):  
Li Ma ◽  
Yichao Lin ◽  
Haiying Tan ◽  
Jun Zheng ◽  
Feng Liu ◽  
...  
Keyword(s):  
Click Chemistry ◽  
High Efficiency ◽  
Star Polymers ◽  
Branched Polymers ◽  
Synthesis And Characterization ◽  
Efficient Synthesis ◽  
Highly Efficient ◽  
Miktoarm Star ◽  
Star Copolymer

Two series of 3–12 multiarm star polymers and 4-miktoarm star copolymer of butadiene and styrene, in which the Mn of arm was higher than 20 kg mol−1, were synthesized with high efficiency (from 85.0% to 96.1%) via click chemistry.

scholarly journals Coarse-graining the Dynamics of Ideal Branched Polymers

2015 ◽  
Vol 313 ◽  
pp. 47-64 ◽  
Author(s):  
Vincent Danos ◽  
Ricardo Honorato-Zimmer ◽  
Sebastián Jaramillo-Riveri ◽  
Sandro Stucki
Keyword(s):  
Coarse Graining ◽  
Branched Polymers

scholarly journals Reaction–diffusion basis of retroviral infectivity

2016 ◽  
Vol 374 (2080) ◽  
pp. 20160148 ◽  
Author(s):  
S. Kashif Sadiq
Keyword(s):  
Chemical Reactions ◽  
Membrane Surface ◽  
Reaction Diffusion ◽  
Coarse Graining ◽  
Coarse Grained ◽  
Multiscale Approach ◽  
The Matrix ◽  
Membrane Bound ◽  
Spatio Temporal ◽  
Dynamics Simulations

Retrovirus particle (virion) infectivity requires diffusion and clustering of multiple transmembrane envelope proteins (Env 3 ) on the virion exterior, yet is triggered by protease-dependent degradation of a partially occluding, membrane-bound Gag polyprotein lattice on the virion interior. The physical mechanism underlying such coupling is unclear and only indirectly accessible via experiment. Modelling stands to provide insight but the required spatio-temporal range far exceeds current accessibility by all-atom or even coarse-grained molecular dynamics simulations. Nor do such approaches account for chemical reactions, while conversely, reaction kinetics approaches handle neither diffusion nor clustering. Here, a recently developed multiscale approach is considered that applies an ultra-coarse-graining scheme to treat entire proteins at near-single particle resolution, but which also couples chemical reactions with diffusion and interactions. A model is developed of Env 3 molecules embedded in a truncated Gag lattice composed of membrane-bound matrix proteins linked to capsid subunits, with freely diffusing protease molecules. Simulations suggest that in the presence of Gag but in the absence of lateral lattice-forming interactions, Env 3 diffuses comparably to Gag-absent Env 3 . Initial immobility of Env 3 is conferred through lateral caging by matrix trimers vertically coupled to the underlying hexameric capsid layer. Gag cleavage by protease vertically decouples the matrix and capsid layers, induces both matrix and Env 3 diffusion, and permits Env 3 clustering. Spreading across the entire membrane surface reduces crowding, in turn, enhancing the effect and promoting infectivity. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’.

Scaling Laws and Multiscale Approach in the Mechanics of Heterogeneous and Disordered Materials

2006 ◽  
Vol 59 (5) ◽  
pp. 283-305 ◽  
Author(s):  
Alberto Carpinteri ◽  
Pietro Cornetti ◽  
Simone Puzzi
Keyword(s):  
Tensile Strength ◽  
Fracture Energy ◽  
Scaling Laws ◽  
Scale Effects ◽  
Failure Process ◽  
Cohesive Crack ◽  
Disordered Materials ◽  
Multiscale Approach ◽  
Crack Model ◽  
Cohesive Crack Model

The present paper is a review of research carried out on scaling laws and multiscaling approach in the mechanics of heterogeneous and disordered materials in the last two decades, especially at the Politecnio di Torino. The subject encompasses theoretical, numerical and experimental aspects. The research followed two main directions. The first one concerns the implementation and the development of the cohesive crack model, which has been shown to be able to simulate experiments on concrete like materials and structures. It is referred to as the dimensional analysis approach, since it succeeds in capturing the ductile-to-brittle transition by increasing the structural size owing to the different physical dimensions of two material parameters: the tensile strength and the fracture energy. The second research direction aims at capturing the size-scale effects of quasibrittle materials, which show fractal patterns in the failure process. This approach is referred to as the renormalization group (or fractal) approach and leads to a scale-invariant fractal cohesive crack model. This model is able to predict the size effects even in tests where the classical approach fails, e.g., the direct tension test. Within this framework and introducing the fractional calculus, it is shown how the Principle of Virtual Work can be rewritten in its fractional form, thus obtaining a scaling law not only for the tensile strength and the fracture energy, but also for the critical strain.

scholarly journals Comparison of Coarse Graining DEM Models Based on Exact Scaling Laws

2021 ◽  
Vol 127 (3) ◽  
pp. 1133-1150
Author(s):  
Bin Zhang ◽  
Yiming Huang ◽  
Tingting Zhao
Keyword(s):  
Scaling Laws ◽  
Coarse Graining ◽  
Exact Scaling

Multiscale Modeling of Carbon Nanotube Adhesion for Dry Adhesives

2006 ◽  
Vol 975 ◽  
Author(s):  
Zhenhai Xia ◽  
Jianyu Liang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Applied Pressure ◽  
Coarse Graining ◽  
Atomic Scale ◽  
Multiscale Approach ◽  
Multiwalled Carbon ◽  
Nanotube Array ◽  
Dry Adhesives ◽  
Climbing Ability

ABSTRACTGeckos have extraordinary ability to move on vertical surfaces and ceilings. The secret of the climbing ability stems from their foot pads, a special hierarchical hairy structure. Mimicking such structure would lead to dry adhesives for many applications. Recent experiments showed that the adhesion of multiwalled carbon nanotubes is larger than that of a gecko foot-hair. To explore the adhesive mechanisms of the nanotubes, we have developed a multiscale approach to simulate the adhesion process of carbon nanotubes. A molecular dynamics is used to simulate the deformation and damage of the nanotubes when contacting with a rough surface at atomic scale. A coarse graining method is developed to predict the interactions and adhesion of larger scale nanotube array. The parameters used in the coarse graining method are determined by the detailed molecular dynamics. The preliminary results show that the nanotube bending under pre-applied pressure increases the contact area and therefore enhances the adhesion. The nanotube breakage during pre-loading will reduce the adhesion in post cycles. These results are consistent with the experiments found in literature.

scholarly journals Star polymers as unit cells for coarse-graining cross-linked networks

2018 ◽  
Vol 97 (3) ◽  
Author(s):  
Taras Y. Molotilin ◽  
Salim R. Maduar ◽  
Olga I. Vinogradova
Keyword(s):  
Star Polymers ◽  
Coarse Graining ◽  
Unit Cells

Coarse grain forces in star polymer melts

Soft Matter ◽  
2014 ◽  
Vol 10 (39) ◽  
pp. 7874-7886 ◽  
Author(s):  
L. Liu ◽  
W. K. den Otter ◽  
W. J. Briels
Keyword(s):  
Single Particle ◽  
Polymer Melts ◽  
Relaxation Modulus ◽  
Star Polymers ◽  
Star Polymer ◽  
Coarse Grain ◽  
Particle Model ◽  
Single Particle Model ◽  
Shear Relaxation ◽  
Transient Force

Shear relaxation modulus for star polymers (3 arms, 35 beads each) reproduced by single particle model including transient force.

scholarly journals Precise Synthesis of Regular and Asymmetric Star Polymers and Densely Branched Polymers with Starlike Structures by Means of Living Anionic Polymerization

2002 ◽  
Vol 34 (9) ◽  
pp. 633-658 ◽  
Author(s):  
Akira Hirao ◽  
Mayumi Hayashi ◽  
Yui Tokuda ◽  
Naoki Haraguchi ◽  
Tomoya Higashihara ◽  
...  
Keyword(s):  
Anionic Polymerization ◽  
Star Polymers ◽  
Branched Polymers ◽  
Living Anionic Polymerization
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