Materials Science and Engineering Commons^™

Establishing Physical And Chemical Mechanisms Of Polymerization And Pyrolysis Of Phenolic Resins For Carbon-Carbon Composites, Ivan Gallegos, Josh Kemppainen, Jacob R. Gissinger, Malgorzata Kowalik, Adri Van Duin, Kristopher E. Wise, S. Gowtham, Gregory Odegard

Michigan Tech Publications, Part 2

The complex structural and chemical changes that occur during polymerization and pyrolysis critically affect material properties but are difficult to characterize in situ. This work presents a novel, experimentally validated methodology for modeling the complete polymerization and pyrolysis processes for phenolic resin using reactive molecular dynamics. The polymerization simulations produced polymerized structures with mass densities of 1.24 ± 0.01 g/cm3 and Young's moduli of 3.50 ± 0.64 GPa, which are in good agreement with experimental values. The structural properties of the subsequently pyrolyzed structures were also found to be in good agreement with experimental X-ray data for the phenolic-derived carbon …

Study Of Nanocomposite Materials Using Molecular Dynamics, Prashik Sunil Gaikwad

Dissertations, Master's Theses and Master's Reports

There is an increase in demand for new lightweight structural materials in the aerospace industry for more efficient and affordable human space travel. Polymer matrix composites (PMCs) with reinforcement material as carbon nanotubes (CNTs) have shown exceptional increase in the mechanical properties. Flattened carbon nanotubes (flCNTs) are a primary component of many carbon nanotube (CNT) yarn and sheet materials, which are promising reinforcements for the next generation of ultra-strong composites for aerospace applications. These flCNT/polymer materials are subjected to extreme pressure and temperature during curing process. Therefore there is a need to investigate the evolution of properties during the curing …

Molecular Modeling Of High-Performance Polymers, Sagar Umesh Patil

Dissertations, Master's Theses and Master's Reports

High-performance polymers are extensively used in the aerospace and aeronautics industries due to their low density, high specific strength, and high specific stiffness. These properties along with better infiltration with reinforcements [carbon nanotubes (CNTs), glass, etc.] capability make them an excellent candidate to fabricate Polymer Matrix Composites (PMCs) tailored for specific applications. The applications range from products used daily to deep space exploration. These materials are subjected to varying temperatures and pressures during fabrication and in service. Therefore, the evolution of their intrinsic properties needs to be studied and their ability to sustain extreme environmental conditions in outer space needs …

Molecular Modeling Of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy, Matthew Radue

Dissertations, Master's Theses and Master's Reports

Carbon fiber (CF) composites are increasingly replacing metals used in major structural parts of aircraft, spacecraft, and automobiles. The current limitations of carbon fiber composites are addressed through computational material design by modeling the salient aerospace matrix materials. Molecular Dynamics (MD) models of epoxies with and without carbon nanotube (CNT) reinforcement and models of pure bismaleimides (BMIs) were developed to elucidate structure-property relationships for improved selection and tailoring of matrices.

The influence of monomer functionality on the mechanical properties of epoxies is studied using the Reax Force Field (ReaxFF). From deformation simulations, the Young’s modulus, yield point, and Poisson’s ratio …

Multiscale Modeling: Thermal Conductivity Of Graphene/Cycloaliphatic Epoxy Composites, Sorayot Chinkanjanarot

Dissertations, Master's Theses and Master's Reports

The thermal property of epoxy as the binder in the Carbon Fiber (CF) composites, especially thermal conductivity is important to achieve the advance technology and to improve the performance of materials. Multiscale modeling including molecular dynamic (MD) modeling and micromechanical modeling is used to study the properties of neat Cycloaliphatic Epoxies (CE) and Graphene nanoplatelet (GNP)/CE with and without covalent functionalization.

The thermal properties (glass-transition temperature, thermal expansion coefficient, and thermal conductivity) and mechanical properties of CE system are investigated by MD modeling using OPLS-All Atom force field. A unique crosslinking technique is developed to achieve the cured CE models …