Computational Simulation of Self Assembly on Fixed Lattices
Location
PANEL: Chemistry Honors: Pharmaceutics and Essential Biological Molecules
Science Center A126, Nancy Schrom Dye Lecture Hall
Document Type
Presentation - Open Access
Start Date
5-13-2022 3:00 PM
End Date
5-13-2022 5:00 PM
Abstract
The phenomenon self-assembly occurs when the molecules spontaneously form an organized structure due to interactions among themselves. This project studies this phenomenon by looking at the ways that a totally self-assembled system arises. Simulations were seeded with systems of randomly oriented identical agents on fixed lattices. The agents were designed to only interact with their nearest neighbors through magnetic dipole-dipole interactions. Then, the metropolis algorithm was incorporated to drive the system to the energy frustration states. We surveyed the arising lowest-energy geometries of such systems with a range of complexity combinations and characterized the patterns that the geometries established. This project served as a foundational study in understanding the mechanism of self-assembly, providing a geometrical basis for potential experimental design in materials chemistry.
Keywords:
Self Assembly, Computation, Geometry
Recommended Citation
Zhong, Joy (Xinyue), "Computational Simulation of Self Assembly on Fixed Lattices" (2022). Research Symposium. 25.
https://digitalcommons.oberlin.edu/researchsymp/2022/presentations/25
Project Mentor(s)
Manish Mehta, Chemistry and Biochemistry
2022
Computational Simulation of Self Assembly on Fixed Lattices
PANEL: Chemistry Honors: Pharmaceutics and Essential Biological Molecules
Science Center A126, Nancy Schrom Dye Lecture Hall
The phenomenon self-assembly occurs when the molecules spontaneously form an organized structure due to interactions among themselves. This project studies this phenomenon by looking at the ways that a totally self-assembled system arises. Simulations were seeded with systems of randomly oriented identical agents on fixed lattices. The agents were designed to only interact with their nearest neighbors through magnetic dipole-dipole interactions. Then, the metropolis algorithm was incorporated to drive the system to the energy frustration states. We surveyed the arising lowest-energy geometries of such systems with a range of complexity combinations and characterized the patterns that the geometries established. This project served as a foundational study in understanding the mechanism of self-assembly, providing a geometrical basis for potential experimental design in materials chemistry.
