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

Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations

2013 ◽  
Vol 112 (12) ◽  
pp. 1724-1730 ◽  
Author(s):  
Yi-Ming Zhang ◽  
Jia-Lin Li ◽  
Xin-Yang Wang ◽  
Jian-Peng Wang ◽  
Wei Shao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Microwave Heating ◽  
Dynamics Simulations

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.

Mechanical Properties of Silane Treated Glass Nanofiber-Epoxy Resin Interphase Using Molecular Dynamics Simulation

2015 ◽  
Author(s):  
Vinod B. Suryawanshi ◽  
Mahdi Ghazizadeh ◽  
Ajit D. Kelkar
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
Coupling Agent ◽  
Dynamics Simulation ◽  
Fiber Reinforced Polymer Composites ◽  
Micron Size ◽  
Dynamics Simulations

Fiber/matrix interphase in composite materials plays an important role on its structural performance. However, structure and properties of this region are not completely known, due to lack of understanding of the processes occurring at atomic/molecular level during formation of interphase and comprehensive experimental methods for characterization of interphase. In addition, most of the currently used experimental techniques are available for micron size fibers and are not sufficient to characterize the nanofiber/matrix interphase. Recently, molecular dynamics simulations have shown promising results in obtaining the mechanical properties of fiber reinforced polymer composites. The objective of this study is to determine the mechanical properties of silane treated glass nanofibers and epoxy resin interphase using molecular dynamics simulations. To simulate the interphase (blend of sizing/coupling agent and matrix), atomistic models of blend of silane coupling agent (3-aminopropyl) triethoxysilane (APTES) and cross linked epoxy 862 resin system are developed. Mechanical properties of the interphase are predicted for different weight fractions of silane using molecular dynamics simulation.

Designing high thermal conductivity of cross-linked epoxy resin via molecular dynamics simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19735-19745
Author(s):  
Ran Huo ◽  
Zhiyu Zhang ◽  
Naveed Athir ◽  
Yanhao Fan ◽  
Jun Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
High Thermal Conductivity ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

Coarse-grained (CG) non-equilibrium molecular dynamics simulation was used to study the thermal conductivity of a cross-linked network composed of epoxy resin (E51) and polyether amine (PEA).

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