Exploration of Nano-Structure Melding Via Computer Simulation
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Date
2011-06
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The Ohio State University
Abstract
Motivated by the desire to have analytic capabilities at the point of care, small, portable devices, such as “Lab on a Chip” (LOC), are being developed; however, in order to commercialize many of these newly developed tools, cost effective nanostructure processing techniques must be introduced. It has been suggested that some processing complications could be avoided if separately formed structural fragments could be combined to form the more complicated desired nanostructure. The goal of this research project is to explore the possibility of using a melding process in the production of LOC and like technologies. However, as the designed structural features of these chips are on the order of nanometers, it is very difficult and expensive to do a lab study of the related phenomenon at the required scale. Fortunately, computer simulations provide an increasingly fast and accurate alternative to physical experiments.
High-pressure CO2 has the ability to widen the interfacial region and make the surface of plastic [polymer] structures rubbery at temperatures much lower than the Glass Transition Temperature (Tg). As a result, CO2 may be used to facilitate the mentioned melding process. This project is therefore primarily concerned with using computer simulation to examine the effects of CO2 on the Tg of plastic. Specifically, a FORTRAN code developed by Dr. Isamu Kusaka is used to perform molecular-level simulations that have been designed to elicit important characteristics of the phenomenon of particular interest, glass transition.
The Glass Transition Temperature of a pure plastic may be found using a Monte Carlo cooling simulation in which volume is recorded against temperature. Examining the glass transition of a plastic subject to CO2, however, proves to be more difficult. As a result, this project examines a possible alternative method for extracting the Tg of a multispecies system via a mobility indicator, DMC.
To extend this project and fully explore the possibility of a CO2 assisted nanostructure-melding process, methods for extracting the Tg of a plastic subject to CO2 must be refined. Furthermore, techniques to examine the interfacial region and simulate polymer-polymer melding must be established.
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Keywords
Monte Carlo, nano structure melding, glass transition, effects of CO2 on plastic, lab on a chip