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MOLECULAR DYNAMICS SIMULATION OF SELF-HEALING POLYMERS

Ahammed, Ballal
http://rave.ohiolink.edu/etdc/view?acc_num=miami1564686567714321

Abstract Details

2019, Master of Science, Miami University, Mechanical and Manufacturing Engineering.
As the name implies, self-healing materials have the ability to heal itself with or without help of external stimulus. Dynamically cross-linked polymer networks as self-healing materials have recently attracted significant attention of the researchers due to their unique and improved properties like increased toughness, malleability, shape memory, and selfhealing. Moreover, depending on the cross-linker and their cross-linking process dynamically Cross-linked polymer gives rise to different network structures with interesting properties like increased mechanical strength and thermal conductivity. In this thesis, Using coarse grain molecular dynamics simulation self-healing, mechanical and thermal properties of the dynamically cross-linked polymers are investigated. Firstly, molecular dynamics simulation reproduced the self-healing behaviour observed in the experiment. Then using time-dependent bond formation process explained the effect of healing time and compressive force on degree of self-healing which is consistent with the experiments. Secondly, MD simulation predicted higher mechanical strength of Inter Penetrating Polymer network (IPN) over Singular Polymer network (SN) which is supported by the experiment. Moreover, the MD results show that the superior mechanical strength of IPN over SN arises from the difference in spatial degrees of freedom of the non-covalent cross-linkers in comparison to covalent cross-linkers. Lastly, Non-Equilibrium Molecular Dynamics simulation (NEMD) predicted the higher thermal conductivity of IPN over SN. Additionally, it explained the mechanism of thermal conductivity enhancement due to the orientation of the polymer chain by studying the effect of mechanical strain. Finally, MD results showed an increasing trend of thermal conductivity with temperature in the lower temperature range.
Mehdi Zanjani, Dr. (Advisor)
Zhijiang Ye, Dr. (Advisor)
Dominik Konkolewicz, Dr. (Committee Member)
66 p.
Mechanical Engineering
Self-healing; Molecular Dynamics; Polymers

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Citations

  • Ahammed, B. (2019). MOLECULAR DYNAMICS SIMULATION OF SELF-HEALING POLYMERS [Master's thesis, Miami University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=miami1564686567714321

    APA Style (7th edition)

  • Ahammed, Ballal. MOLECULAR DYNAMICS SIMULATION OF SELF-HEALING POLYMERS. 2019. Miami University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=miami1564686567714321.

    MLA Style (8th edition)

  • Ahammed, Ballal. "MOLECULAR DYNAMICS SIMULATION OF SELF-HEALING POLYMERS." Master's thesis, Miami University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=miami1564686567714321

    Chicago Manual of Style (17th edition)

miami1564686567714321
794
© 2019, all rights reserved.
This open access ETD is published by Miami University and OhioLINK.