Inverse Materials Design Employing Self-folding and Extended Ensembles

Materials Design;Self-folding;Origami;Chemical Engineering;Engineering;Chemical Engineering

Dodd, PaulZiff, Robert M ;

University of Michigan

关键词: Materials Design;    Self-folding;    Origami;    Chemical Engineering;    Engineering;    Chemical Engineering;   

Others  :  https://deepblue.lib.umich.edu/bitstream/handle/2027.42/146005/pdodd_1.pdf?sequence=1&isAllowed=y

瑞士|英语

来源: The Illinois Digital Environment for Access to Learning and Scholarship

【 摘 要 】

The development of new technology is made possible by the discovery of novel materials.However, this discovery process is often tedious and largely consists of trial and error.In this thesis, I present methods to aid in the design of two distinct model systems.In the first case study, I model the 43,380 nets belonging to the five platonic solids to elucidate a universal folding mechanism.I then correlate geometric and topological features of the nets with folding propensity for simple shapes (i.e., tetrahedron, cube, and octahedron), in order to predict the folding propensity of nets belonging to more complex shapes (i.e., dodecahedron and icosahedron).In the second case study, I develop Monte Carlo techniques to sample the alchemical ensemble of hard polyhedra.In general, the anisotropy dimensions (e.g, faceting, branching, patchiness, etc.) of material building blocks are fixed attributes in experimental systems.In the alchemical ensemble, anisotropy dimensions are treated as thermodynamic variables and the free energy of the system in this ensemble is minimized to find the equilibrium particle shape for a given colloidal crystal at a given packing fraction.The method can sample millions of unique shapes within a single simulation, allowing for efficient particle design for crystal structures.Finally, I employ the method to explore how glasses formed from hard polyhedra, which are geometrically frustrated systems, can utilize extra dimensions to escape the glassy state in the extended ensemble.