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Predictions of homogeneous nucleation rates for n-alkanes accounting for the diffuse phase interface and capillary waves
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SYSNO ASEP 0481360 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Predictions of homogeneous nucleation rates for n-alkanes accounting for the diffuse phase interface and capillary waves Author(s) Planková, Barbora (UT-L) RID
Vinš, Václav (UT-L) RID, ORCID
Hrubý, Jan (UT-L) RID, ORCIDNumber of authors 3 Article number 164702 Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 147, č. 16 (2017)Number of pages 14 s. Language eng - English Country US - United States Keywords nucleation ; classical nucleation theory ; density gradient theory Subject RIV BJ - Thermodynamics OECD category Thermodynamics R&D Projects 7F14466 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GJ15-07129Y GA ČR - Czech Science Foundation (CSF) Institutional support UT-L - RVO:61388998 UT WOS 000414177600071 EID SCOPUS 85032262292 DOI 10.1063/1.5008612 Annotation Density gradient theory (DGT) and capillary waves (CWs) are used to predict size-dependent surface tensions and nucleation rates for selected n-alkanes. The DGT model was completed by PC-SAFT equation of state (EoS) and compared to the classical nucleation theory and the Peng–Robinson EoS. The critical clusters are practically free of CWs because they are so small that even the smallest wavelengths of CWs do not fit into their finite dimensions. A correction for the effect of CWs on the surface tension is presented. Of the effects investigated, the most pronounced is the suppression of CWs which causes a sizable decrease of the predicted nucleation rates. The major difference between experimental nucleation rate data and theoretical predictions remains in the temperature dependence. For normal alkanes, this discrepancy is much stronger than observed, e.g., for water. Theoretical corrections developed here have a minor influence on the temperature dependence. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2018
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