Scratch Modeling of Polymeric Materials with Molecular Dynamics Page: VI
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LIST OF FIGURES
Figure 1: M onom er unit of polyethylene ....................................................................................7
Figure 2: Intramolecular interactions between the monomers inside of a chain.........................7
Figure 3: Interm olecular interactions between the chains...........................................................8
Figure 4: Lam ella of PE [16] .........................................................................................................8
Figure 5: A pseudo atom or statistical segment in a coarse grain model. The small blue circles
represent monomeric units of PE and the orange line shows the covalent bonds. The
entire figure is considered as one body during the MD simulation................................10
Figure 6: Length scales versus time scales for simulation and experimental scales....................11
Figure 7: Flow diagram of program s used ..................................................................................15
Figure 8: Simplified, 2D, diagram of the second optimization process that creates a vacancy and
lo n g er ch a in s .................................................................................................................16
Figure 9: Sim plified flow chart of G enm at .................................................................................17
Figure 10: Potential energies of the intra-molecular bond and inter-molecular bond...............21
Figure 11: Intra and intermolecular forces in relation to distance .............................................22
Figure 13: A three dimensional material after equilibrium stage but before scratching force
a p p lie d . .........................................................................................................................2 5
Figure 12: A two dimensional lattice material on a lattice (a) and after equilibrium stage (b).
Each color is a unique chain ...........................................................................................24
Figure 14: Example of material showing the locked bottom row and the scratching force in red
........................................................26
Figure 15: Top view of m aterial being scratched .......................................................................26vi
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Hilbig, Travis. Scratch Modeling of Polymeric Materials with Molecular Dynamics, thesis, August 2012; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc149608/m1/7/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .