Simple model of liquid water dynamics

Urbič, Tomaž (avtor), Dill, Ken A. (avtor)

We develop an analytical statistical-mechanical model to study the dynamic properties of liquid water. In this two-dimensional model, neighboring waters can interact through a hydrogen bond, a van der Waals contact, or an ice-like cage structure or have no interaction. We calculate the diffusion coefficient, viscosity, and thermal conductivity versus temperature and pressure. The trends follow those seen in the water experiments. The model explains that in warm water, heating drives faster diffusion but less interaction, so the viscosity and conductivity decrease. Cooling cold water causes poorer energy exchange because water’s ice-like cages are big and immobile and collide infrequently. The main antagonism in water dynamics is not between vdW and H bonds, but it is an interplay between both those pair interactions, multibody cages, and no interaction. The value of this simple model is that it is analytical, so calculations are immediate, and it gives interpretations based on molecular physics.

• Jezik: Angleški jezik
• Ključne besede: diffusion, molecules, noncovalent interactions, peptides, proteins, transport properties
• 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: 2023
• Št. strani: Str. 7996−8001
• Številčenje: Vol. 127, iss. 37
• PID: 20.500.12556/RUL-152681
• UDK: 544.27
• ISSN pri članku: 1520-6106
• DOI: 10.1021/acs.jpcb.3c05212
• COBISS.SI-ID: 163588867
• Datum objave v RUL: 04.12.2023

Gradivo je del revije

• Naslov: The journal of physical chemistry. B
• Skrajšan naslov: J. phys. chem., B Condens. mater. surf. interfaces biophys.
• Založnik: American Chemical Society
• ISSN: 1520-6106
• COBISS.SI-ID: 14241063

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