Iotov, Mihail S. (1998) Diffusion in amorphous media. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:10232009-112246663
The goals of this research are twofold: First, to develop methods and tools for studying problems in chemistry, material science and biology, as well as accurate prediction of the properties of structures and materials of importance to those fields. Second, use those tools to apply the methods to practical problems. In terms of methodology development this thesis focuses on two topics: One: Development of a massively parallel computer program to perform electronic, atomic, molecular levels simulations of problems in chemistry, material science and biology. This computer program uses existing and emerging hardware platforms and parallel tools and is based on decades long research in computer modeling and algorithms. We report on that development in Chapter 3. Two: Development of tools for Molecular Dynamics simulation and methods and tools for course-grained meso-scale modeling of transport properties and especially diffusion of gas penetrants in polymers. We have formulated a new method for extracting coarse-grained information from short (0.2-0.5 nanoseconds [ns]) MD simulations and use this in a meso-scale simulation to calculate diffusion constants in polymer matrices. This is a grid-based method, which calculates the average probability of each grid point of being a void and performs constrained and biased Monte Carlo (MC) dynamics to reach much longer time regimes than possible in MD. The MC method mimics the three regimes of mean square deviation (MSD) behavior seen in MD, thus accounting for the proper mobility of the voids and the compressibility of the polymer matrix. Theoretical discussions and justification for the method is presented in chapter 6. Initial results on He diffusion in a low-density polyethylene (PE) matrix are presented in chapter 7. The behavior at different temperatures follows closely the trend observed from calibrating long term MD for this particular system.
|Item Type:||Thesis (Dissertation (Ph.D.))|
|Degree Grantor:||California Institute of Technology|
|Division:||Physics, Mathematics and Astronomy|
|Thesis Availability:||Restricted to Caltech community only|
|Defense Date:||1 December 1997|
|Default Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||18 Nov 2009 17:18|
|Last Modified:||26 Dec 2012 03:18|
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