Code for molecular dynamics simulation of two dimensional Mercedes-Benz water model

Ogrin, Peter (avtor), Dias, Cristiano L. (avtor), Urbič, Tomaž (avtor)

The Mercedes-Benz (MB) water model is a simple two-dimensional toy model of water that can reproduce many of the anomalous properties of water. Within the model, the water particles are represented as Lennard-Jones disks with explicitly added orientation-dependent interactions that mimic the formation of hydrogen bonds. Due to the simple implementation of the MB model in Monte Carlo simulations, it was mainly studied with Monte Carlo simulations in different ensembles. The implementation of the model in molecular dynamics simulations is not trivial. In this paper we present the code for molecular dynamics simulations. The structural and thermodynamic properties of the model were calculated using molecular dynamics and compared with data from Monte Carlo simulations to confirm that the molecular dynamics code works correctly. We also used molecular dynamics to calculate the dynamic properties of the model. The Fortran source code of our molecular dynamics simulation of the MB water model is provided.

• Jezik: Angleški jezik
• Ključne besede: water, water models, Mercedes-Benz water model, molecular dynamics
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2024
• Št. strani: 6 str.
• Številčenje: Vol. 303, art. 109267
• PID: 20.500.12556/RUL-158475
• UDK: 544.272
• ISSN pri članku: 0010-4655
• DOI: 10.1016/j.cpc.2024.109267
• COBISS.SI-ID: 198589955
• Datum objave v RUL: 13.06.2024

Gradivo je del revije

• Naslov: Computer physics communications
• Skrajšan naslov: Comput. phys. commun.
• Založnik: Elsevier
• ISSN: 0010-4655
• COBISS.SI-ID: 25260288

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: voda, modeli vode, Mercedes-Benz model, molekulska dinamika