Repozytorium
Wyszukaj
Kolekcje
Inne
Hydration of NaHCO3, KHCO3, (HCO3-)2, HCO3- and CO32- from molecular dynamics simulation and speed of sound measurements.
Autorzy
Rok wydania
2011
Czasopismo
Numer woluminu
507
Strony
89-95
DOI
10.1016/j.cplett.2011.03.065
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Car–Parrinello molecular dynamics and acoustic method have been applied to determine the hydration of and ions in aqueous solution. From CPMD simulations the hydration numbers are 5.3 and 8.5 for the and ions, respectively. From speed of sound and density measurements the hydration numbers for and are 5.5 and 10.2, respectively. Our attempt to answer the old question concerning the status of in solution quite well support the earlier spectroscopic results that no ()2 is present in the solution but the existence of the minor amount of dimers cannot be definitely excluded.
Adres publiczny
https://doi.org/10.1016/j.cplett.2011.03.065
Strona internetowa wydawcy
Podobne publikacje
Proton-transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and path-integrals molecular dynamics calculations.
Dopieralski Przemysław D., Latajka Zdzisław, Olovsson Ivar
Spectroscopic characterization of Ca3Y2Si3O12:Eu2+, Eu3+ powders in VUV-UV-vis region.
Dobrowolska Anna, Zych Eugeniusz