Hierarchy of anomalies in the simple rose model of water

Peter Ogrin (Avtor), Tomaž Urbič (Avtor)

Povzetek

The density, diffusion, and structural anomalies of the simple two-dimensional model of water were determined by Monte Carlo simulations. The rose model was used which is a very simple model for explaining the origin of water properties. Rose water molecules are modelled as two-dimensional Lennard-Jones disks with rose potentials for orientation dependent pairwise interactions mimicking formations of hydrogen bonds. The model can be seen also as a variance of silica-like models. Two parameters of potential in this work were selected in a way that (1) the model exhibits similar properties to Mercedes-Benz (MB) water model; and (2) that the model has real-like properties of water. Beside the known thermodynamic anomaly for the model we also found diffusion and structural anomalies. The orientational order parameters were calculated and maximum encountered for three and six-fold symmetry. For the MB parametrization, the anomalies occur in hierarchy order, which is a slight variation of the hierarchy order in real water. The diffusion anomaly region is the innermost in the hierarchy while for water it is the density anomaly region. In case of real water parametrization the most inner is the structural anomaly.

Ključne besede

voda;modeli vode;anomalije;Monte Carlo simulacije;

Podatki

Jezik:	Angleški jezik
Leto izida:	2023
Tipologija:	1.01 - Izvirni znanstveni članek
Organizacija:	UL FKKT - Fakulteta za kemijo in kemijsko tehnologijo
UDK:	544.272
COBISS:	155778307
ISSN:	0167-7322
Št. ogledov:	69
Št. prenosov:	6
Ocena:	0 (0 glasov)
Metapodatki:

Ostali podatki

Sekundarni jezik:	Slovenski jezik
Sekundarne ključne besede:	voda;modeli vode;anomalije;Monte Carlo simulacije;
Vrsta dela (COBISS):	Članek v reviji
Strani:	str. 1-9
Zvezek:	ǂVol. ǂ384, [art. no.] 122274
Čas izdaje:	15 Aug. 2023
DOI:	10.1016/j.molliq.2023.122274
ID:	19721381