We have studied the solvation of Th(4+) in water, in dimethyl sulfoxide (DMSO), and in their equimolar mixture by using molecular dynamics based on an Amoeba-derived polarizable force field. We have performed an extended structural analysis in order to provide a complete picture of the chemical-physical features of the interaction of Th(4+) with the two solvents in their pure and mixed states. Through our simulations we found that, very likely, the first solvation shell in DMSO is not unlike the one found in pure water and contains 9 solvent molecules. The residence time of first shell of DMSO molecules is however much longer than the residence time of water. For the 1:1 mixture we present computational evidence that both water and DMSO participate in the solvation of Th(4+) with a slight preference for the latter.

Solvation properties of the actinide Ion Th(IV) in DMSO and DMSO:water mixtures through polarizable molecular dynamics / Montagna, Maria; Spezia, Riccardo; Bodo, Enrico. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 56:19(2017), pp. 11929-11937. [10.1021/acs.inorgchem.7b01900]

Solvation properties of the actinide Ion Th(IV) in DMSO and DMSO:water mixtures through polarizable molecular dynamics

MONTAGNA, MARIA;SPEZIA, Riccardo;BODO, Enrico
2017

Abstract

We have studied the solvation of Th(4+) in water, in dimethyl sulfoxide (DMSO), and in their equimolar mixture by using molecular dynamics based on an Amoeba-derived polarizable force field. We have performed an extended structural analysis in order to provide a complete picture of the chemical-physical features of the interaction of Th(4+) with the two solvents in their pure and mixed states. Through our simulations we found that, very likely, the first solvation shell in DMSO is not unlike the one found in pure water and contains 9 solvent molecules. The residence time of first shell of DMSO molecules is however much longer than the residence time of water. For the 1:1 mixture we present computational evidence that both water and DMSO participate in the solvation of Th(4+) with a slight preference for the latter.
2017
actinides; hydration structure; aqueous-solution
01 Pubblicazione su rivista::01a Articolo in rivista
Solvation properties of the actinide Ion Th(IV) in DMSO and DMSO:water mixtures through polarizable molecular dynamics / Montagna, Maria; Spezia, Riccardo; Bodo, Enrico. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 56:19(2017), pp. 11929-11937. [10.1021/acs.inorgchem.7b01900]
File allegati a questo prodotto
File Dimensione Formato  
Montagna_post-print_Solvation_2017.pdf

solo gestori archivio

Tipologia: Documento in Post-print (versione successiva alla peer review e accettata per la pubblicazione)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 1.81 MB
Formato Adobe PDF
1.81 MB Adobe PDF   Contatta l'autore
Montagna_pre-print_Solvation_2017.pdf

accesso aperto

Tipologia: Documento in Pre-print (manoscritto inviato all'editore, precedente alla peer review)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 3.59 MB
Formato Adobe PDF
3.59 MB Adobe PDF

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1006476
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 4
  • ???jsp.display-item.citation.isi??? 3
social impact