Peter Ogrin (Author), Tomaž Urbič (Author)

Abstract

The Mercedes Benz (MB) model of water is quite popular for explaining the properties of water, but the complete phase diagram has not yet been published. In the MB model, water molecules are modelled as two-dimensional Lennard-Jones discs, with three orientation-dependent hydrogen-bonding arms arranged as in the MB logo. Nested Sampling (NS) is a powerful sampling algorithm for the parameter space that directly calculates the partition function. NS can be used for sampling the equilibrium thermodynamics of atomistic systems and allows access to all thermodynamic quantities in absolute terms, including absolute free energies and absolute entropies. Here, NS is used to calculate the phase diagram of the simple two-dimensional Mercedes-Benz (MB) model of water. 32 water particles were used in NS. While this number of particles provides sufficient agreement with the simulations, the results from fewer particles slowly begin to diverge from the result from NS with 32 particles as some of the equilibrium lines begin to shift. By combining the results from NS and molecular dynamics (MD) simulations, different phases were located and identified. In total, 5 different solid phases, 3 liquid phases and one gaseous phase were observed.

Keywords

molekulska dinamika;model vode;simulacije;

Data

Language: English
Year of publishing:
Typology: 1.01 - Original Scientific Article
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
UDC: 544.272
COBISS: 203824899 Link will open in a new window
ISSN: 0378-3812
Views: 68
Downloads: 11
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Other data

Secondary language: Slovenian
Secondary keywords: molekulska dinamika;model vode;simulacije;
Type (COBISS): Article
Pages: str. 1-15
Issue: ǂVol. ǂ586, [article no.] 114192
Chronology: Nov. 2024
DOI: 10.1016/j.fluid.2024.114192
ID: 24689049