Simulating Reversible Aggregations of Colloidal Particles

Open Access
Author:
Johnson, Alan Okan
Area of Honors:
Chemical Engineering
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
  • Dr. Themis Matsoukas, Thesis Supervisor
  • Dr. Themis Matsoukas, Honors Advisor
  • Michael John Janik, Faculty Reader
Keywords:
  • colloids
  • colloidal particles
  • reversible
  • aggregations
  • cluster
  • Mathematica
  • graph theory
Abstract:
This study used the computational mathematics program, Mathematica, to model and simulate reversible aggregations of colloidal particles. Reversible colloidal aggregations can be found in silane-containing colloids at low pH’s. The goal of the research was to use the simulation created using Mathematica to find the equilibrium size, conformation, and properties, of a reversible cluster at a given temperature, attraction, repulsion, and screening. An initial simulation was conducted which indicated the possibility of an equilibrium structural conformation at dimensionless temperatures of Θ=0.9 and Θ=1.0. Another round of simulations was conducted at identical conditions to replicate the apparent minimums present in the first set of data. It was concluded, however, that significant noise in the data cast doubt on whether these apparent minimums indicated an equilibrium conformation of a reversible cluster. Further study will need to be conducted to determine the ideal simulation parameters that will be most ideal for observing an equilibrium conformation. Once these conditions are discovered, a more rigorous sampling method will need to be used to confirm the presence of an equilibrium conformation with confidence if a minimum value in free energy is observed.