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Molecular Conformational Manifolds between Gas-Liquid Interface and Multiphasic

Nasiri, R; (2017) Molecular Conformational Manifolds between Gas-Liquid Interface and Multiphasic. Entropy , 19 (12) , Article 695. 10.3390/e19120695. Green open access

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Abstract

The analysis of conformational changes of hydrocarbon molecules is imperative in the prediction of their transport properties in different phases, such as evaporation/condensation coefficients (b) in the gas-liquid interface and evaporation rates of fuel droplets (k) in multiphases. In this letter, we analyze the effects of entropic contributions (TDSev(T)) to DGev(T) during the evaporation/condensation of chain conformers at the interface with a modified version of the solvation model SMD/!B97X-D/cc-pVTZ in which the temperature dependency of surface tension and the interfacial flow density of the conformers is taken into account. The evaporation/condensation coefficient (b) and evaporation rate (k) are respectively calculated using the statistical associating fluid theory (SAFT) and a combined quantum-classical reaction rate theory named quantum transition state theory-classical kinetic gas theory (QTST-CKGT). The detailed analyses show the importance of internal entropic states over the interfacial layer induced by meso-confinement phenomena in the very vicinity of fuel droplets surfaces.

Type: Article
Title: Molecular Conformational Manifolds between Gas-Liquid Interface and Multiphasic
Open access status: An open access version is available from UCL Discovery
DOI: 10.3390/e19120695
Publisher version: https://doi.org/10.3390/e19120695
Language: English
Additional information: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Keywords: Quantum chemistry; entropic effects; fluid structure; interface; hybrid-kinetic methodology; solvation and evaporation
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10040387
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