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Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation

Nasiri, R; Luo, KH; (2017) Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation. Scientific Reports , 7 , Article 5001. 10.1038/s41598-017-05160-z. Green open access

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Abstract

For well over one century, the Hertz–Knudsen equation has established the relationship between thermal – mass transfer coefficients through a liquid – vapour interface and evaporation rate. These coefficients, however, have been often separately estimated for one-component equilibrium systems and their simultaneous influences on evaporation rate of fuel droplets in multicomponent systems have yet to be investigated at the atomic level. Here we first apply atomistic simulation techniques and quantum/statistical mechanics methods to understand how thermal and mass evaporation effects are controlled kinetically/thermodynamically. We then present a new development of a hybrid method of quantum transition state theory/improved kinetic gas theory, for multicomponent hydrocarbon systems to investigate how concerted-distinct conformational changes of hydrocarbons at the interface affect the evaporation rate. The results of this work provide an important physical concept in fundamental understanding of atomistic pathways in topological interface transitions of chain molecules, resolving an open problem in kinetics of fuel droplets evaporation.

Type: Article
Title: Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
Open access status: An open access version is available from UCL Discovery
DOI: 10.1038/s41598-017-05160-z
Publisher version: http://dx.doi.org/10.1038/s41598-017-05160-z
Language: English
Additional information: Open Access: This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
UCL classification: UCL
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/1563495
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