Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations

2021 ◽  
Vol 154 (23) ◽  
pp. 234902
Author(s):  
Hemanth Nagaraj ◽  
Germain Clavier ◽  
Benoit Latour ◽  
Alain Dequidt ◽  
Julien Devémy ◽  
...  
Keyword(s):  
Crystallization Temperature ◽  
Coarse Grained ◽  
Strain Induced Crystallization ◽  
Crystallization Of Polymers ◽  
Coarse Grained Simulations ◽  
Induced Crystallization

scholarly journals Coarse-Grained Lattice Modeling and Monte Carlo Simulations of Stress Relaxation in Strain-Induced Crystallization of Rubbers

Polymers ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 1267
Author(s):  
Vladislav Egorov ◽  
Hiroshi Koibuchi ◽  
Chrystelle Bernard ◽  
Jean-Marc Chenal ◽  
Gildas Diguet ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Stress Relaxation ◽  
Monte Carlo Simulations ◽  
Amorphous State ◽  
Coarse Grained ◽  
Large Strains ◽  
Chain Model ◽  
Stress Strain ◽  
Strain Induced Crystallization ◽  
Induced Crystallization

Two-dimensional triangulated surface models for membranes and their three-dimensional (3D) extensions are proposed and studied to understand the strain-induced crystallization (SIC) of rubbers. It is well known that SIC is an origin of stress relaxation, which appears as a plateau in the intermediate strain region of stress–strain curves. However, this SIC is very hard to implement in models because SIC is directly connected to a solid state, which is mechanically very different from the amorphous state. In this paper, we show that the crystalline state can be quite simply implemented in the Gaussian elastic bond model, which is a straightforward extension of the Gaussian chain model for polymers, by replacing bonds with rigid bodies or eliminating bonds. We find that the results of Monte Carlo simulations for stress–strain curves are in good agreement with the reported experimental data of large strains of up to 1200%. This approach allows us to intuitively understand the stress relaxation caused by SIC.

Grand-Reaction Method for Simulations of Ionization Equilibria and Ion Partitioning in a Broad Range of pH and Ionic Strength

2019 ◽  
Author(s):  
Jonas Landsgesell ◽  
Oleg Rud ◽  
Pascal Hebbeker ◽  
Raju Lunkad ◽  
Peter Košovan ◽  
...  
Keyword(s):  
Mean Field ◽  
Coarse Grained ◽  
Reactive System ◽  
Acid Base ◽  
Buffer Solution ◽  
Reaction Method ◽  
Ionization Equilibria ◽  
Coarse Grained Simulations ◽  
Ph Range ◽  
Weak Polyelectrolytes

We introduce the grand-reaction method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt. It can be viewed as an extension of the constant-pH method and the reaction ensemble, combining explicit simulations of reactions within the system, and grand-canonical exchange of particles with the reservoir. Unlike the previously introduced methods, the grand-reaction method is applicable to acid-base equilibria in the whole pH range because it avoids known artifacts. However, the method is more general, and can be used for simulations of any reactive system coupled to a reservoir of a known composition. To demonstrate the advantages of the grand-reaction method, we simulated a model system: A solution of weak polyelectrolytes in equilibrium with a buffer solution. By carefully accounting for the exchange of all constituents, the method ensures that all chemical potentials are equal in the system and in the multi-component reservoir. Thus, the grand-reaction method is able to predict non-monotonic swelling of weak polyelectrolytes as a function of pH, that has been known from mean-field predictions and from experiments but has never been observed in coarse-grained simulations. Finally, we outline possible extensions and further generalizations of the method, and provide a set of guidelines to enable safe usage of the method by a broad community of users.<br><br>

Reconstructing the mechanical response of polybutadiene rubber based on micro-structural evolution in strain-temperature space: entropic elasticity and strain-induced crystallization as the bridges

Soft Matter ◽  
2020 ◽  
Vol 16 (2) ◽  
pp. 447-455 ◽  
Author(s):  
Pinzhang Chen ◽  
Yuanfei Lin ◽  
Jingyun Zhao ◽  
Lingpu Meng ◽  
Daoliang Wang ◽  
...  
Keyword(s):  
Mechanical Response ◽  
Structural Evolution ◽  
Entropic Elasticity ◽  
Polybutadiene Rubber ◽  
Strain Induced Crystallization ◽  
Induced Crystallization

Micro-structural evolution of polybutadiene rubber in strain-temperature space, and the reconstruction of the macro-mechanical response.

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