Simple model of liquid water dynamics

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

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.

• Language: English
• Keywords: diffusion, molecules, noncovalent interactions, peptides, proteins, transport properties
• 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: 2023
• Number of pages: Str. 7996−8001
• Numbering: Vol. 127, iss. 37
• PID: 20.500.12556/RUL-152681
• UDC: 544.27
• ISSN on article: 1520-6106
• DOI: 10.1021/acs.jpcb.3c05212
• COBISS.SI-ID: 163588867
• Publication date in RUL: 04.12.2023

Record is a part of a journal

• Title: The journal of physical chemistry. B
• Shortened title: J. phys. chem., B Condens. mater. surf. interfaces biophys.
• Publisher: American Chemical Society
• ISSN: 1520-6106
• COBISS.SI-ID: 14241063

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: voda, modeli vode