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Molecular Conformational Manifolds between Gas-Liquid Interface and Multiphasic

Department of Mechanical Engineering, University College London, London WC1E 7JE, UK
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Entropy 2017, 19(12), 695; https://doi.org/10.3390/e19120695
Received: 27 October 2017 / Revised: 11 December 2017 / Accepted: 12 December 2017 / Published: 19 December 2017
(This article belongs to the Special Issue Nonequilibrium Thermodynamics of Interfaces)
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 (β) in the gas-liquid interface and evaporation rates of fuel droplets (k) in multiphases. In this letter, we analyze the effects of entropic contributions ( T Δ S e v ( T ) ) to Δ G e v ( T ) during the evaporation/condensation of chain conformers at the interface with a modified version of the solvation model SMD/ωB97X-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 (β) 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. View Full-Text
Keywords: quantum chemistry; entropic effects; fluid structure; interface; hybrid-kinetic methodology; solvation and evaporation quantum chemistry; entropic effects; fluid structure; interface; hybrid-kinetic methodology; solvation and evaporation
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Nasiri, R.; Luo, K.H. Molecular Conformational Manifolds between Gas-Liquid Interface and Multiphasic. Entropy 2017, 19, 695.

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