Harrell A.F. Molecular dynamic modeling and simulation for polymers / Молекулярно-динамическое моделирование полимеров

Master’s Thesis. — Naval Postgraduate School, Monterey, 2003. — 67 p. Специальность: Машиностроение (Mechanical engineering). Polymers have been widely used in various engineering applications. For more than a quarter century, the materials have been utilized intensively for the binding materials for composites. The material properties of the binding materials called ma nix materials play an important role for the composite material behaviors. As a result, the objective of this study was to understand the mechanical properties of polymers. In particular, the goal was to develop insights as to how a molecular level structure is connected to the bulk properties of materials assuming homogeneity. To this end, molecular dynamics was used to model and simulate the polymeric behaviors. Polymeric chains were modeled using the bead and spring model along with interacting potentials. The study examined the effects of different sizes, densities, and numbers of molecules per chain on the shear moduli of the polymers. Furthermore, some preliminary study was also conducted for metallic particle reinforced polymer composites. Contents Introduction
Mechanical properties
Purpose of molecular dynamics
Background
Polymers
Molecular Dynamics
Crosslinking Density
Embedded Atom Method (Eam)
Objectives
Pre-processor
Introduction
Molecular model
Chain Structure
Interaction
Initial State
Molecular dynamics programs
Introduction
Spacing
Potentials
Polymers
Metallic Atoms
Molecule interaction
Model
Auto- correlation
Results and discussion
Introduction
Varying density and volume proportionally
Constant volume
Constant volume and density with variance in
Number of molecules per chain
Constant volume with metallic core
Conclusions and recommendations
Conclusions
Recommendations
Appendices
Matlab code
Generation of polymers
Molecular dynamics
Autocorrelation function
List of references
Bibliography