Naslov
Dynamics of urea-water mixtures studied by molecular dynamics simulation

Autori
Lovrinčević, Bernarda

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

Izvornik
5th Edwards Symposium – New Directions in Soft Matter / - , 2021

Skup
5th Edwards Symposium – New Directions in Soft Matter

Mjesto i datum
Cambridge, Ujedinjeno Kraljevstvo, 08.09.2021. - 10.09.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Urea-water Mixtures ; Molecular Dynamics ; Vibration ; Rotation

Sažetak
Aqueous urea solution have raised considerably scientific attention in the past decades due to their biological and industrial purposes. It is known that the addition of urea in water affects the denaturation process of some proteins. Moreover, when hydrocarbons are mixted with water, urea promotes their solubility and plays a key role in aqueous exfoliation of graphite in graphene production. In order to analyze the influence of a small amount of urea (urea mole fraction: 0.05, 0.10, 0.15, 0.20, 0.25) on water dynamics, we performed a molecular dynamics study in ambient conditions. Our key results concern the vibrational and rotational dynamics of water, such as the vibrational power spectra, the rotational autocorrelation functions, the hydrogen bond dynamics, etc. These data indicate that the vibrational dynamics of water remains almost unaffected, unlike water rotational dynamics, which slows down upon the addition of urea. Changes occur in the water network itself, as reported by other authors as well, but also in the hydrogen bond dynamics. The results of our study have been published in a recent paper.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA