A Study within the Nanosystem Architecture Domain: Self-Assembly of Graphene

Thomas Speller

MIT

Abstract

This talk will discuss and demonstrate the application of the shape grammar-cellular automata (SGCA) methodology in the study of nanosystem self-assembly, specifically to gain insights for nanosystem architecting of graphene. Including an introduction to nanosystems and an explanation of the motivation for investigating graphene, this talk is organized into two main programmatic studies. Part One demonstrates the adaptation of the lattice-gas cellular automata (LGCA) model for the accretion of carbon atoms and molecules. This section builds on related work in LGCA and describes the modified shape grammar, including the shape variables, rules and lattice. A small-scale example is provided along with a detailed explanation of the cellular automaton using list structure, upon which the full-scale experiment’s dynamic model was based. The output of this experiment was the sequence of accretion subgroups (the order in which carbon structures of various sizes accumulated) and a combinatoric tree graph from which to construct the possible graphene structures. Part Two presents four experiments that use variations of the hypothesized rules of carbon atom bonding physics, progressing from least through greater levels of physical constraints to generate the graphene structures. Each experiment presented contains an introduction, a detailed description of the SGCA grammar and dynamic model, pictured results, and a discussion. The talk ends with comparisons of these results and conclusions with respect to the SGCA approach for nanosystem architecting of graphene as well as future possible research extensions.