Predicting physical properties of nanofluids by computational modeling

Natalia Sizochenko , Michael Syzochenko , Agnieszka Gajewicz , Jerzy Leszczynski , Tomasz Puzyn

Abstract

The focal point of the current contribution was to develop global quantitative structure − property relationship (QSPR) models for nano fl uids. Two target properties, thermal conductivity and viscosity of nano fl uids, were thoroughly investigated. Under this investigation, a new database of thermal conductivity and viscosity of nano fl uids (more than 150 data points) was created. A hierarchical system of molecular representation re fl ecting features of nanoparticle ’ s structure at the di ff erent levels of organization was introduced. Also, size-dependent, volume-dependent, and intensive parameters were calculated. The model for thermal conductivity is characterized by determination coe ffi cient R 2 = 0.81 and root-mean-squared error RMSE = 0.055; the model for viscosity is characterized by R 2 = 0.79 and RMSE = 0.234. Developed models are in agreement with modern theories of nano fl uids behavior. Size- and concentration-related behavior of target properties were discussed. Findings suggest that the increase in surface area ratio and interfacial layer thickness and decrease in nanoparticles size lead to thermal conductivity and viscosity increase. Thermal conductivity and viscosity increase with an increase in weighted fraction-dependent parameters. Up-to-date, reliable theoretical models were created only for a single type of nanoparticles. In this article, developed models can simultaneously predict the thermal conductivity and viscosity in an e ff ective way using both size and volume concentration of nano fl uid.
Author Natalia Sizochenko PChŚ
Natalia Sizochenko,,
- Laboratory of Environmental Chemometrics
, Michael Syzochenko
Michael Syzochenko,,
-
, Agnieszka Gajewicz PChŚ
Agnieszka Gajewicz,,
- Laboratory of Environmental Chemometrics
, Jerzy Leszczynski
Jerzy Leszczynski,,
-
, Tomasz Puzyn PChŚ
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesThe Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, ISSN 1932-7447
Issue year2017
Vol121
No3
Pages1910-1917
Publication size in sheets0.5
DOIDOI:10.1021/acs.jpcc.6b08850
URL http://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.6b08850
Languageen angielski
Score (nominal)35
ScoreMinisterial score = 35.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 4.536 (2) - 2016=4.796 (5)
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