Activity coefficients of individual ions in LaCl3 from the II+IW theory
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Tartalom: http://real.mtak.hu/79860/
Archívum: REAL
Gyűjtemény: Status = Published
Subject = Q Science / természettudomány: QC Physics / fizika: QC03 Heat. Thermodinamics / hőtan, termodinamika
Subject = Q Science / természettudomány: QC Physics / fizika: QC06 Physics of condensed matter / szilárdtestfizika
Subject = Q Science / természettudomány: QD Chemistry / kémia: QD02 Physical chemistry / fizikai kémia
Type = Article
Cím:
Activity coefficients of individual ions in LaCl3 from the II+IW theory
Létrehozó:
Valiskó, Mónika
Boda, Dezső
Kiadó:
Taylor & Francis
Dátum:
2017
Téma:
QC03 Heat. Thermodinamics / hőtan, termodinamika
QC06 Physics of condensed matter / szilárdtestfizika
QD02 Physical chemistry / fizikai kémia
Tartalmi leírás:
We investigate the individual activity coefficients of ions in LaCl3 using our theory that is based on the competition of ion–ion (II) and ion–water (IW) interactions. The II term is computed from Grand Canonical Monte Carlo simulations on the basis of the implicit solvent model of electrolytes using hard sphere ions with Pauling radii. The IW term is computed on the basis of Born's treatment of solvation using experimental hydration-free energies. The results show good agreement with experimental data for La3+. This agreement is remarkable considering the facts that (i) the result is the balance of two terms that are large in absolute value (up to 20 kT) but opposite in sign, and (ii) that our model does not contain any adjustable parameter. All the parameters used in the model are taken from experiments: concentration-dependent dielectric constant, hydration free energies and Pauling radii.
Nyelv:
angol
Típus:
Article
PeerReviewed
Formátum:
text
Azonosító:
Valiskó, Mónika and Boda, Dezső (2017) Activity coefficients of individual ions in LaCl3 from the II+IW theory. Molecular Physics, 115 (9-12). pp. 1245-1252. ISSN 0026-8976, ESSN: 1362-3028
Kapcsolat:
doi: 10.1080/00268976.2016.1276640