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.

scholarly journals Monte Carlo Study of Rubber Elasticity on the Basis of Finsler Geometry Modeling

Symmetry ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 1124 ◽  
Author(s):  
Hiroshi Koibuchi ◽  
Chrystelle Bernard ◽  
Jean-Marc Chenal ◽  
Gildas Diguet ◽  
Gael Sebald ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Finsler Geometry ◽  
Standard Technique ◽  
Rubber Elasticity ◽  
Large Strains ◽  
Surface Model ◽  
Stress Strain ◽  
Geometry Model ◽  
Strain Induced Crystallization ◽  
Induced Crystallization

Configurations of the polymer state in rubbers, such as so-called isotropic (random) and anisotropic (almost aligned) states, are symmetric/asymmetric under space rotations. In this paper, we present numerical data obtained by Monte Carlo simulations of a model for rubber formulations to compare these predictions with the reported experimental stress–strain curves. The model is defined by extending the two-dimensional surface model of Helfrich–Polyakov based on the Finsler geometry description. In the Finsler geometry model, the directional degree of freedom σ → of the polymers and the polymer position r are assumed to be the dynamical variables, and these two variables play an important role in the modeling of rubber elasticity. We find that the simulated stresses τ sim are in good agreement with the reported experimental stresses τ exp for large strains of up to 1200 % . It should be emphasized that the stress–strain curves are directly calculated from the Finsler geometry model Hamiltonian and its partition function, and this technique is in sharp contrast to the standard technique in which affine deformation is assumed. It is also shown that the obtained results are qualitatively consistent with the experimental data as influenced by strain-induced crystallization and the presence of fillers, though the real strain-induced crystallization is a time-dependent phenomenon in general.

Coarse Grained End Bridging Monte Carlo Simulations of Poly(ethylene terephthalate) Melt

2007 ◽  
Vol 40 (3) ◽  
pp. 710-722 ◽  
Author(s):  
Kazunori Kamio ◽  
Krzysztof Moorthi ◽  
Doros N. Theodorou
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ethylene Terephthalate ◽  
Coarse Grained ◽  
Poly Ethylene Terephthalate ◽  
Poly Ethylene

Influence of Crosslink Characteristics Induced by Aromatic-Based Antioxidants on the Swelling and Stress-Strain Behavior of Natural Rubber Vulcanizates

2003 ◽  
Vol 76 (2) ◽  
pp. 334-347 ◽  
Author(s):  
Tarek M. Madkour ◽  
Rasha A. Azzam
Keyword(s):  
Natural Rubber ◽  
Crosslinking Agent ◽  
Oxidative Degradation ◽  
Thermal Oxidative Degradation ◽  
Stress Strain ◽  
Strain Behavior ◽  
Strain Induced Crystallization ◽  
Elastomeric Chains ◽  
Natural Rubber Vulcanizates ◽  
Induced Crystallization

Abstract Stress-strain measurements were performed on dry and swollen natural rubber vulcanizates prepared using both sulfur as the crosslinking agent and aromatic-based bound antioxidants acting as a second crosslinking agent. The aromatic-based antioxidants were synthesized and analyzed spectroscopically in order to relate the final behavior of the vulcanizates to the nature of the crosslink characteristics. The anomalous upturn in the modulus values of these networks in response to the imposed stress was shown to persist in the dry as well as the swollen state. Since the swollen elastomeric chains cannot undergo a strain-induced crystallization, the abnormal upturns in the modulus values in an absence of a filler were explained on the basis of the limited extensibility of the short chains of networks prepared using two different crosslinking agents in line with earlier modeling predictions. Remarkably, the swelling experiments revealed the increase in the crosslink density of the networks in the early stages of the thermal oxidative degradation procedure indicating a post-cure of the chemically bound antioxidants to the elastomeric chains, which incidentally corresponds to a maximum in the modulus values of the networks. The rheological and other mechanical properties such as the hardness were shown not to have been affected as a result of the incorporation of the chemically bound antioxidants.

One-dimensional nanofiller induced crystallization in random copolymers studied by dynamic Monte Carlo simulations

2018 ◽  
Vol 46 (9) ◽  
pp. 669-677 ◽  
Author(s):  
Rongjuan Liu ◽  
Luyao Yang ◽  
Xiaoyan Qiu ◽  
Haitao Wu ◽  
Yongqiang Zhang ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Random Copolymers ◽  
One Dimensional ◽  
Dynamic Monte Carlo ◽  
Induced Crystallization

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...

DEPENDENCE OF THE ONSET OF STRAIN-INDUCED CRYSTALLIZATION OF NATURAL RUBBER AND ITS SYNTHETIC ANALOGUE ON CROSSLINK AND ENTANGLEMENT BY USING SYNCHROTRON X-RAY

2017 ◽  
Vol 90 (4) ◽  
pp. 728-742 ◽  
Author(s):  
Watcharin Sainumsai ◽  
Shigeyuki Toki ◽  
Sureerut Amnuaypornsri ◽  
Adun Nimpaiboon ◽  
Jitladda Sakdapipanich ◽  
...  
Keyword(s):  
Natural Rubber ◽  
Crosslink Density ◽  
Inhomogeneous Material ◽  
Synthetic Analogue ◽  
Stress Strain ◽  
X Ray ◽  
Stress Strain Relation ◽  
Strain Induced Crystallization ◽  
Induced Crystallization ◽  
Flow Induced Crystallization

ABSTRACT Strain-induced crystallization (SIC) and stress–strain relations of varied crosslink structures and varied crosslink densities of vulcanized natural rubber (NR), vulcanized synthetic polyisoprene rubber (IR), and un-vulcanized natural rubber are compared using a synchrotron X-ray. The onset strain of SIC does not depend on crosslink density and crosslink structures. Un-vulcanized NR shows a smaller onset strain of SIC than that of vulcanized NR. Therefore, entanglements in NR are pivot points to induce SIC, just as entanglements in semi-crystalline plastics induce flow-induced crystallization (FIC). During deformation, complicated phenomena occur simultaneously such as cavitation, crosslink breakdown, SIC with temperature upturn, and limited extensibility of chains between crosslinks, because rubber is a significantly inhomogeneous material. It is still difficult to evaluate the contribution of SIC to stress-upturn of the stress–strain relation of rubber.

Effects of plasticizers on the strain-induced crystallization and mechanical properties of natural rubber and synthetic polyisoprene

RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11317-11324 ◽  
Author(s):  
Yueqing Ren ◽  
Suhe Zhao ◽  
Qian Yao ◽  
Qianqian Li ◽  
Xingying Zhang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Natural Rubber ◽  
Stress Strain ◽  
Strain Induced Crystallization ◽  
Induced Crystallization

Effects of different type of plasticizers on the strain-induced crystallization and stress–strain curves of crystallizable rubber.

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