Naslov
Do the Kirkwood-Buff Integrals represent a signature of the microscopic state of mixtures?

Autori
Lovrinčević, Bernarda ; Požar, Martina ; Perera, Aurélien

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, ostalo, znanstveni

Skup
CECAM flagship workshop "Recent progress in the statistical mechanics of solutions through Kirkwood-Buff integrals and related approaches"

Mjesto i datum
Dijon, Francuska, 20.09.2021. - 22.09.2021

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
computer-simulations ; integral-equations ; KBI ; corrections

Sažetak
Since the KBI are integrals of the pair correlation functions, one would expect that they convey some signature of the microscopic state of the mixtures. Early experimental measurements of KBI were indeed interpreted in such fashion, with the doubtful side concepts such as local KBI, for example. The principal problem arouse when anomalously high KBI where measured in case of mixtures several aqueous mixtures. Since high KBI is a precursor signature of demixing, these results were in contradiction with the stability of such mixtures. With the advent of computer simulation, it was hoped that the microscopic structure of these mixtures would be revealed. It turned out, however, that these systems posed challenging problem, which exact origin (model, simulations methodology) is still in debate. In this presentation, we review these problems, the proposed solutions, with in mind the connection between the space dependent statistical correlations, and their relations with radiation scattering observables and thermodynamical observables.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA