Thesis etd-09132022-091958 |
Link copiato negli appunti
Thesis type
Tesi di laurea magistrale
Author
BENEDETTI, LUCA
URN
etd-09132022-091958
Thesis title
Insights into the chelate effect of metal complex formation: a computational study
Department
INGEGNERIA CIVILE E INDUSTRIALE
Course of study
MATERIALS AND NANOTECHNOLOGY
Supervisors
relatore Prof. Brancato, Giuseppe
Keywords
- chelate effect
- chelation
- metadynamics
- metal complex
- molecular dynamics
- stochasitic model
Graduation session start date
30/09/2022
Availability
Withheld
Release date
30/09/2092
Summary
In this thesis work, we investigated the chelate effect of metal complex formation. We studied and compared the complexation of divalent cadmium ions with ethylenediamine and methylamine in aqueous solution, by molecular dynamics and metadynamics simulations. From the free energy profiles of the systems, we developed a proper stochastic kinetic model based on the Fokker-Plank equation in order to extimate ligand exchange rates and transition times between different coordination states.
File
| Nome file | Dimensione |
|---|---|
Thesis not available for consultation. |
|