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Simple model of liquid water dynamics
ID
Urbič, Tomaž
(
Author
),
ID
Dill, Ken A.
(
Author
)
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MD5: 3830E8F3549C21CDB3B54E50EAFBF536
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https://pubs.acs.org/doi/10.1021/acs.jpcb.3c05212
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Abstract
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
Views:
285
Downloads:
42
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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
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
Funder:
Other - Other funder or multiple funders
Funding programme:
Stony Brook University, Laufer Center
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