Naslov
Lifetime distribution of clusters in binary mixtures involving hydrogen bonding liquids

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

Izvornik
Scientific reports (2045-2322) 12 (2022), 1; 9120, 9

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Hydrogen bonding ; Clusters ; Binary mixtures

Sažetak
Hydrogen bonded liquids are associated liquids and tend to exhibit local inhomogeneity in the form of clusters and segregated sub-nano domains. It is an open question as to whether Hbonded clusters in pure water have common features with the water segregated pockets observed in various aqueous binary mixtures, such as water–alcohol mixtures, for example. In the present study, we demonstrate through classical molecular dynamics studies of the lifetime distributions of the hydrogen bonds in different types of binary mixtures, that these lifetimes exhibit the same universal features in the case of the pure liquids, independently of the species concentrations. The same types of three distinct lifetimes are observed, all of them in the sub picosecond regime. The primary lifetime concerns that of Hbonded dimers, and strongly depends on Hbonding criteria such as the bonding distance. The two others are independent of bonding criteria and appear as universal accross many liquids and mixtures. The secondary lifetime (τ1≈20 fs) concerns Hbonded cluster lifetimes, while the tertiary lifetime (τ2≈50 fs) concerns the topology of these clusters, such as chains or globules, for example. This surprizing separation in three distinct lifetimes suggests the existence of associated three distinct kinetic mechanisms in the very short sub-picosecond time scales, with, in addition, an appealing connection to the concepts of local energy and entropy.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA