Computer Simulation of Stress-Strain Behavior in Polymeric Materials

1986 ◽  
Vol 79 ◽  
Author(s):  
Robert Cook
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Condensed Phase ◽  
Polymeric Materials ◽  
Stress Strain ◽  
Chain Dynamics ◽  
Strain Behavior ◽  
Conformational Motion ◽  
Repulsive Potentials ◽  
Dynamics Simulations

AbstractWe have developed a model of polymeric materials which includes many of the features of condensed-phase polymer chain dynamics, central among them chain relaxation by conformational motion. The model consists of a number of chains of particles which are connected by bonds with double-welled potentials to approximate the energetics of conformational motion. Interactions between particles on adjacent chains are modeled by shortrange repulsive potentials. We have examined the stress-strain behavior of the model using molecular dynamics simulations and find qualitative agreement with the observed experimental behavior of polymeric materials.

Revisiting stress–strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations

2020 ◽  
Vol 22 (29) ◽  
pp. 16760-16771 ◽  
Author(s):  
Jianxiang Shen ◽  
Xiangsong Lin ◽  
Jun Liu ◽  
Xue Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Md Simulations ◽  
Coarse Grained ◽  
Stress Strain ◽  
Mechanical Reinforcement ◽  
Strain Behavior ◽  
Nanoparticle Interactions ◽  
Dynamics Simulations

Through coarse-grained MD simulations, the effects of nanoparticle properties, polymer–nanoparticle interactions, chain crosslinks and temperature on the stress–strain behavior and mechanical reinforcement of PNCs are comprehensively investigated.

Motional coherency in chain dynamics of polybutadiene studied by molecular dynamics simulations

Polymer ◽  
2006 ◽  
Vol 47 (16) ◽  
pp. 5973-5978 ◽  
Author(s):  
Kazuhiro Takemura ◽  
Hidemine Furuya ◽  
Toshiji Kanaya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Dynamics ◽  
Dynamics Simulations

Crystallization in Nano-Confinement Seeded by a Nanocrystal: A Molecular Dynamics Study

2014 ◽  
Author(s):  
Heng Pan ◽  
Costas Grigoropoulos
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Crystallization Temperature ◽  
Crystal Orientation ◽  
Thomson Effect ◽  
Sphere Model ◽  
Dynamics Simulations ◽  
Gold Nanocrystal ◽  
Seeded Crystallization

Seeded crystallization and solidification in nanoscale confinement volumes has become an important and complex topic in nanomanufacturing. Due to the complexity and limitations in observing nanoscale crystallization, computer simulation can provide valuable details for supporting and interpreting experimental observations. In this article, seeded crystallization from nano-confined liquid, as represented by the crystallization of a suspended gold nano-droplet seeded by a pre-existing gold nanocrystal seed, was investigated using molecular dynamics simulations in canonical (NVT) ensemble. We found that the crystallization temperature depends on nano-confinement volume, crystal orientation and seed size as explained by classical two-sphere model and Gibbs-Thomson effect.

Scattering patterns and stress–strain relations on phase-separated ABA block copolymers under uniaxial elongating simulations

Soft Matter ◽  
2019 ◽  
Vol 15 (5) ◽  
pp. 926-936 ◽  
Author(s):  
Katsumi Hagita ◽  
Keizo Akutagawa ◽  
Tetsuo Tominaga ◽  
Hiroshi Jinnai
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Stress Strain ◽  
Uniaxial Stretching ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

To develop molecularly based interpretations of the two-dimensional scattering patterns (2DSPs) of phase-separated block copolymers (BCPs), we performed coarse-grained molecular dynamics simulations of ABA tri-BCPs under uniaxial stretching for block-fractions where the A-segment (glassy domain) is smaller than the B-segment (rubbery domain), and estimated the behaviour of their 2DSPs.

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