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Molecular Dynamics Simulation‐Case Studies
This chapter provides the details of molecular dynamics (MD) simulation procedure for nanofiber‐ and nanoparticle‐reinforced polymer composites. MD simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (V f) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. CNF composition in PP was varied by volume from 0% to 16%. Aspect ratio of CNF was varied from l/d = 5 to 100. Results show that with only 2% addition by volume of CNF in PP, E 11 increases 748%. Increase in E 22 is very less in comparison to the increase in E 11. With the increase in the CNF aspect ratio (l/d) until l/d = 60, the longitudinal loss factor (η 11) decreases rapidly. MD simulations have also been used to investigate the effects of organic/inorganic components on the properties of silica nanoparticle/hydroxyapatite fiber (HAF) reinforced bis‐GMA/ tri‐ethylene glycol di‐methacrylate (TEGDMA) dental composite materials. Various combinations of bis‐GMA/TEGDMA (20–80% by weight) were modeled using MD. The silica nanoparticle weight percentage was varied from 0% to 11% and the hydroxyapatite fiber weight percentage was varied from 0% to 12%. It was observed that the radius of gyration, in various blends of resin, lie in the range of 16–17 Å and thus was approximately independent of bis‐GMA/TEGDMA weight percentage. It was found that a small percentage of silica nanoparticle improved the mechanical properties significantly because of an increase in the volumetric hydrogen bonds and polymer chain contraction. In comparison to the HAFs, the silica nanoparticles provided significant mechanical reinforcement effect. The diffusion coefficient falls approximately by 46%, from 1.15 × 10−11 to 0.62 × 10−11 m2/s with an increase in the silica nanoparticle weight percentage from 0% to 11%. This indicated a strong dependency on change in chain conformation as well as hydrogen bonds.
Molecular Dynamics Simulation‐Case Studies
This chapter provides the details of molecular dynamics (MD) simulation procedure for nanofiber‐ and nanoparticle‐reinforced polymer composites. MD simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (V f) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. CNF composition in PP was varied by volume from 0% to 16%. Aspect ratio of CNF was varied from l/d = 5 to 100. Results show that with only 2% addition by volume of CNF in PP, E 11 increases 748%. Increase in E 22 is very less in comparison to the increase in E 11. With the increase in the CNF aspect ratio (l/d) until l/d = 60, the longitudinal loss factor (η 11) decreases rapidly. MD simulations have also been used to investigate the effects of organic/inorganic components on the properties of silica nanoparticle/hydroxyapatite fiber (HAF) reinforced bis‐GMA/ tri‐ethylene glycol di‐methacrylate (TEGDMA) dental composite materials. Various combinations of bis‐GMA/TEGDMA (20–80% by weight) were modeled using MD. The silica nanoparticle weight percentage was varied from 0% to 11% and the hydroxyapatite fiber weight percentage was varied from 0% to 12%. It was observed that the radius of gyration, in various blends of resin, lie in the range of 16–17 Å and thus was approximately independent of bis‐GMA/TEGDMA weight percentage. It was found that a small percentage of silica nanoparticle improved the mechanical properties significantly because of an increase in the volumetric hydrogen bonds and polymer chain contraction. In comparison to the HAFs, the silica nanoparticles provided significant mechanical reinforcement effect. The diffusion coefficient falls approximately by 46%, from 1.15 × 10−11 to 0.62 × 10−11 m2/s with an increase in the silica nanoparticle weight percentage from 0% to 11%. This indicated a strong dependency on change in chain conformation as well as hydrogen bonds.
Molecular Dynamics Simulation‐Case Studies
Sharma, Sumit (author) / Kumar, Pramod (author)
2021-03-30
39 pages
Article/Chapter (Book)
Electronic Resource
English
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