Modeling Plasticity, Dislocations, and Grain Boundary 塑性变形位错晶界.pptVIP

Multiscale Mechanics of Materials Laboratory, Department of Mechanical Engineering Molecular Dynamics Simulations of Diffusion in Polymers Zach Eldridge Department of Mechanical Engineering University of Arkansas Fayetteville, AR 72701 USA REU Advisor: Dr. Douglas Spearot Grad Student Advisor: Mr. Alex Sudibjo Research Symposium – July 20, 2009 Background What is Molecular Dynamics? Molecular dynamics is a form of computer simulation used to observe the behavior of atoms and molecules, which cannot be easily observed during experiments. Through the use of computer algorithms and known laws of physics, mathematics, and chemistry we are able conduct an experiment and model it through a simulation. Through analysis of the simulation we are able to study the behavior of the material. Nano Indention My Project Objectives The main objective of this research is to study diffusion of methane gas penetrates through PDMS (Polydimethylsiloxane) PDMS – the most widely used silicon based organic polymer. It is composed of Oxygen, Siliocon and a methyl, CH3. Common uses include contact lenses and shampoo. Penetrate – Methane, CH4 PDMS 1 PDMS 2 Molecular dynamics simulation will allow us to calculate the diffusion coefficients of the penetrate through the PDMS and evaluate the role of concentration and distribution of penetrates My Project Simulations Conditions Concentrations – percent of the total weight of the system .264% = 15 atoms, .529% = 30 atoms, .793% = 45 atoms, 1.06% = 60 atoms Volumes – Initial volume of methane molecules 1000 ?3, 8000 ?3, 27000 ?3, 64000 ?3, 125000 ?3 Temperatures – Temperature the simulation runs at 200 K, 250 K, 300 K, 350 K, 400 K 1000 ?3 initial volume 125000 ?3 initial volume Research Methods Create simulation in Linux using Lammps code Run simulation through a super computer, Trillion Output visual data to Ensight Out