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The phase diagram of Mercedes Benz model of water using nested sampling algorithm and molecular dynamics simulations
ID
Ogrin, Peter
(
Author
),
ID
Urbič, Tomaž
(
Author
)
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https://www.sciencedirect.com/science/article/pii/S0378381224001687
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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.
Language:
English
Keywords:
water
,
Mercedes Benz model
,
nested sampling
,
molecular dynamics
,
phase diagram
Work type:
Article
Typology:
1.01 - Original Scientific Article
Organization:
FKKT - Faculty of Chemistry and Chemical Technology
Publication status:
Published
Publication version:
Version of Record
Year:
2024
Number of pages:
15 str.
Numbering:
Vol. 586, art. 114192
PID:
20.500.12556/RUL-160038
UDC:
544.272
ISSN on article:
0378-3812
DOI:
10.1016/j.fluid.2024.114192
COBISS.SI-ID:
203824899
Publication date in RUL:
09.08.2024
Views:
120
Downloads:
29
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Record is a part of a journal
Title:
Fluid phase equilibria
Shortened title:
Fluid phase equilib.
Publisher:
Elsevier
ISSN:
0378-3812
COBISS.SI-ID:
6362119
Licences
License:
CC BY 4.0, Creative Commons Attribution 4.0 International
Link:
http://creativecommons.org/licenses/by/4.0/
Description:
This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.
Secondary language
Language:
Slovenian
Keywords:
molekulska dinamika
,
model vode
,
simulacije
Projects
Funder:
ARRS - Slovenian Research Agency
Project number:
P1-0201
Name:
Fizikalna kemija
Funder:
ARRS - Slovenian Research Agency
Project number:
N1-0186
Name:
Metalcarborani kot edinstveno izhodišče za pripravo funkcionalnih nanostrukturiranih in polimernih materialov
Funder:
ARRS - Slovenian Research Agency
Project number:
L2-3161
Name:
Procesna intenzifikacija kontinuirne sinteze vodikovega peroksida visoke čistosti z uporabo elektrokatalitskega mikroreaktorja
Funder:
ARRS - Slovenian Research Agency
Project number:
J4-4562
Name:
Intenzifikacija biokatalitskih procesov z uporabo evtektičnih topil v mikropretočnih sistemih za trajnostno valorizacijo odpadkov - BioInDES
Funder:
NIH - National Institutes of Health
Funding programme:
RM1
Project number:
RM1GM135136
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