Tesi etd-09132022-091958 |
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Tipo di tesi
Tesi di laurea magistrale
Autore
BENEDETTI, LUCA
URN
etd-09132022-091958
Titolo
Insights into the chelate effect of metal complex formation: a computational study
Dipartimento
INGEGNERIA CIVILE E INDUSTRIALE
Corso di studi
MATERIALS AND NANOTECHNOLOGY
Relatori
relatore Prof. Brancato, Giuseppe
Parole chiave
- chelate effect
- chelation
- metadynamics
- metal complex
- molecular dynamics
- stochasitic model
Data inizio appello
30/09/2022
Consultabilità
Non consultabile
Data di rilascio
30/09/2092
Riassunto
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.
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