Morphological features and mechanical behavior of one- and two-phase polymeric materials simulated by molecular dynamics

Polymer ◽  
2004 ◽  
Vol 45 (22) ◽  
pp. 7767-7777 ◽  
Author(s):  
Ricardo Simões ◽  
António M. Cunha ◽  
Witold Brostow
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Polymeric Materials ◽  
Morphological Features ◽  
Two Phase

Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics

e-Polymers ◽  
2004 ◽  
Vol 4 (1) ◽  
Author(s):  
Ricardo Simões ◽  
António M. Cunha ◽  
Witold Brostow
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Response ◽  
Polymeric Materials ◽  
Spatial Arrangement ◽  
Deformation Mechanisms ◽  
Second Phase ◽  
Two Phase ◽  
Chain Slippage ◽  
The Cost ◽  
Molecular Deformation

Abstract Virtual polymeric materials were created and used in computer simulations to study their behavior under uniaxial loads. Both single-phase materials of amorphous chains and two-phase polymer liquid crystals (PLCs) have been simulated using the molecular dynamics method. This analysis enables a better understanding of the molecular deformation mechanisms in these materials. It was confirmed that chain uncoiling and chain slippage occur concurrently in the materials studied following predominantly a mechanism dependent on the spatial arrangement of the chains (such as their orientation). The presence of entanglements between chains constrains the mechanical response of the material. The presence of a rigid second phase dispersed in the flexible amorphous matrix influences the mechanical behavior and properties. The role of this phase in reinforcement is dependent on its concentration and spatial distribution. However, this is achieved with the cost of increased material brittleness, as crack formation and propagation is favored. Results of our simulations are visualized in five animations.

Tribological Behavior of Polymers Simulated by Molecular Dynamics

2004 ◽  
Vol 19 (3) ◽  
pp. 851-856 ◽  
Author(s):  
Witold Brostow ◽  
J. Adam Hinze ◽  
Ricardo Simões
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystalline ◽  
Tribological Behavior ◽  
Polymeric Materials ◽  
Scratch Resistance ◽  
Polymer Surfaces ◽  
Second Phase ◽  
Scratch Testing ◽  
Two Phase ◽  
First Results

Using molecular dynamics to simulate behavior of polymer surfaces during scratch testing, we report the first results of computer simulations of scratch behavior of noncrystals. A previously described procedure for creating realistic polymeric materials on the computer [W. Brostow, A.M. Cunha, and R. Simoes, Mater. Res. Innovat. 7, 19 (2003)] and used until now to simulate mechanical behavior of metals [S. Blonski, W. Brostow, and J. Kubat, Phys. Rev. B 49, 6494 (1994)] and one- and two-phase polymers [W. Brostow, A.M. Cunha, J. Quintanilla, and R. Simoes, Macromol. Theory Simul. 11, 308 (2002); W. Brostow, A.M. Cunha, and R. Simoes, Proc. Ann. Tech. Conf. Soc. Plastics Engrs. 60, 3105 (2002)] was applied. While experiments provide only the macroscopic penetration depth and the recovery (healing) depth, the simulations give the behavior of each macromolecular chain segment at each moment in time. We report results for one-phase polymers and also for systems with varying concentrations of a liquid crystalline (LC) second-phase that acts as a reinforcement. We relate the local structure to scratch resistance and recovery. The orientation of the chemical bonds is a major factor. The presence of a LC phase improves the tribological properties; however, the effect is not as significant as might have been expected.

Quantitatively predicting the mechanical behavior of elastomers via fully atomistic molecular dynamics simulation

Polymer ◽  
2021 ◽  
pp. 123704
Author(s):  
Zhiyu Zhang ◽  
Yachen Wang ◽  
Peilei Liu ◽  
Tianle Chen ◽  
Guanyi Hou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Mechanical Behavior ◽  
Dynamics Simulation

Mechanical behavior of tetragonal zirconia nanopillars subjected to uniaxial loading: A molecular dynamics study

2020 ◽  
Vol 151 ◽  
pp. 103666
Author(s):  
Jiacheng Zhang ◽  
Mao Zhang ◽  
Lei Deng ◽  
Junsong Jin ◽  
Pan Gong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Tetragonal Zirconia ◽  
Uniaxial Loading

scholarly journals Bioinspired pressure-sensitive adhesive: evaluation of the effect of dopamine methacrylamide comonomer as a general property modifier using molecular dynamics simulation

RSC Advances ◽  
2021 ◽  
Vol 11 (33) ◽  
pp. 20557-20569
Author(s):  
Mahmoud Heydari ◽  
Farhad Sharif ◽  
Morteza Ebrahimi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
General Property ◽  
Polymeric Materials ◽  
Dynamics Simulation ◽  
Pressure Sensitive Adhesive ◽  
Pressure Sensitive

The use of catechol-containing comonomers as a general property enhancer to achieve unique properties has received particular attention for designing bioinspired polymeric materials.

The Molecular Dynamics Study of Atomic Management and Thermal Behavior of Al-Water Nanofluid: A Two Phase Unsteady Simulation

2021 ◽  
pp. 117286
Author(s):  
Yunhong Shi ◽  
Seyedmahmoodreza allahyari ◽  
S. Mohammad Sajadi ◽  
Mashhour A. Alazwari ◽  
Payam Firouzi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Behavior ◽  
Two Phase ◽  
Unsteady Simulation

Effect of Al content on the microstructure and mechanical behavior of two-phase FeNiMnAl alloys

2013 ◽  
Vol 49 (5) ◽  
pp. 1973-1983 ◽  
Author(s):  
Fanling Meng ◽  
Jingwen Qiu ◽  
Ian Baker
Keyword(s):  
Mechanical Behavior ◽  
Two Phase ◽  
Al Content
Sign in / Sign up

Export Citation Format

Share Document