Using Osmotic Pressure Simulations to Test Potentials for Ions
Open Access
Author:
Gillespie, Colin
Area of Honors:
Chemical Engineering
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
Scott Thomas Milner, Thesis Supervisor Themis Matsoukas, Thesis Honors Advisor
Keywords:
Osmotic Pressure Simulation Ions Potentials
Abstract:
This paper investigates a novel method of simulation the osmotic pressure of an ionic solution. Traditional simulation methods utilize some method of confinement of the ions, and the osmotic pressure of the solution is inferred from the force required to maintain this confinement. In comparison, the novel method uses an externally imposed harmonic potential to form a non-uniform concentration profile in the solution. As this profile is formed from the force balance of the harmonic potential with the osmotic pressure, it can be used to determine the osmotic pressure across the entire concentration profile. We found that this novel method quickly produces results across a concentration profile, addressing many of the issues inherent to the method of confinement. It can also be preformed without requiring specialized programming, making it usable for the general user. Additionally, we found that many of the stock ion potentials needed minor adjustments to produce results comparable to experimental data.
