Molecular dynamics simulations of key physical properties of nanodielectrics manufactured with epoxy resin doped with C60, C70, and C60 derivatives

2020 ◽  
Vol 128 (2) ◽  
pp. 025101
Author(s):  
Tianyu Wang ◽  
Guixin Zhang ◽  
Dayu Li ◽  
Yicen Hou
Keyword(s):  
Molecular Dynamics ◽  
Physical Properties ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
Dynamics Simulations ◽  
C60 Derivatives

Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (33) ◽  
pp. 17083-17090 ◽  
Author(s):  
Yi-Ming Zhang ◽  
Jia-Lin Li ◽  
Jian-Peng Wang ◽  
Xue-Song Yang ◽  
Wei Shao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
Microwave Heating ◽  
Dynamics Simulations

scholarly journals N,N-Dimethylpyridin-4-amine (DMAP) based ionic liquids: evaluation of physical properties via molecular dynamics simulations and application as a catalyst for Fisher indole and 1H-tetrazole synthesis

RSC Advances ◽  
2017 ◽  
Vol 7 (54) ◽  
pp. 34197-34207 ◽  
Author(s):  
Sarfaraz Ali Ghumro ◽  
Sana Saleem ◽  
Mariya al-Rashida ◽  
Nafees Iqbal ◽  
Rima D. Alharthy ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Physical Properties ◽  
Molecular Dynamics Simulations ◽  
Click Chemistry ◽  
Facile Synthesis ◽  
Fischer Indole Synthesis ◽  
Dynamics Simulations ◽  
Indole Synthesis

N,N-dimethylpyridin-4-amine (DMAP) based ionic liquids (ILs) as new and efficient catalysts for the facile synthesis of indoles (via Fischer indole synthesis), and 1H-tetrazoles (via click chemistry).

Nanoscale Modeling and Simulation of Interfacial Bonding of Single-Walled Nanotube Reinforced Composites

2003 ◽  
Author(s):  
Jihua Gou ◽  
Shunliang Jiang ◽  
Bob Minaie ◽  
Zhiyong Liang ◽  
Chuck Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
Molecular Mechanics ◽  
Stress Transfer ◽  
Molecular Structures ◽  
Interfacial Bonding ◽  
Epoxy Composites ◽  
Reinforced Composites ◽  
Dynamics Simulations

Owning to the extraordinary mechanical, electrical and thermal properties of single-walled nanotubes (SWNTs), SWNT reinforced composites can be used for various applications. In the development of SWNT reinforced composites, one of the fundamental issues that scientists and engineers are confronting is the SWNT-polymer interfacial bonding, which will determine the load transfer capability from the polymer matrix to the nanotube. In single-walled nanotube (SWNT) reinforced epoxy composites, the epoxy resin molecules and the nanotubes are at the nano scale. the interaction at the SWNT/epoxy resin interface is highly dependent on their local molecular structures and bonding. At this small length scale, the lattice structures of the nanotube and the epoxy resin cannot be considered continuous, and their interfacial properties cannot be determined through continuum mechanics. In this paper, the interfacial bonding of SWNT reinforced epoxy composites is investigated using molecular mechanics and molecular dynamics simulations based on a cured epoxy resin model, which is constructed by incorporating three-dimensional crosslinks formed with Shell EPON 862 epoxy resin and EPI CURE W curing agent during polymerization. The interfacial bonding energy between the SWNT and the cured epoxy resin is analyzed using molecular mechanics. Furthermore, the pullout of a SWNT from the cured epoxy resin is investigated using molecular dynamics simulations. Based on the pullout simulation, the interfacial shear strength between the SWNT and the cured epoxy resin is calculated to be up to 75MPa. These analysis results indicate that there could be an effective stress transfer from the epoxy resin to the nanotube.

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