Faithin Omaha eBook Collection

Download or read book Molecular Dynamics Method Development and Simulations of Molecule-polymer Interactions written by Travis W. Kemper and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: While the second generation REBO potential reproduced reaction enthalpies within reasonable limits, the main deficiency is found to be the short range nature of the potential and the lack of different charge states. However, the computational efficiency allows for a greater sampling of possible reactions, and there for is a good initial evaluation tool to allow for further analysis with more accurate quantum based methods. Next the surface polymerization by ion assisted deposition (SPIAD) process is investigated. The SPIAD process involves the deposition of thermal neutrals and hyperthermal ions to produce oligomer films for use in organic molecule based electronics. In order to study this process thiophene molecules are deposited on thin films of terthiophene. During these simulations the differences in argon and thiophene depositions are examined. In order to investigate the effects of reactivity of the deposited species, argon and atomic oxygen are deposited a set of prototypical polymers. These prototypical polymers, polyethylene, polypropylene and polystyrene, are generated using an amorphous polymer model. Statistical data on probable changes in substrate bonding is presented. Thus, atomic-scale simulations are conducted to advance the plasma and ionbeam treatments of polymer surfaces. Probable modifications are identified using the second generation REBO potential. Sulfur and improved oxygen parameters are developed under the second generation REBO potential formalism. Probable modifications are further analyzed using quantum chemical analysis. To identify the mechanism in which ions modify polymer surfaces.