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

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 syste...

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Autores principales:	Rasoul Nasiri, Kai H. Luo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/79a14f90c78d44b383fc8182fd8f7e64
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spelling	oai:doaj.org-article:79a14f90c78d44b383fc8182fd8f7e642021-12-02T11:51:02ZSpecificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation10.1038/s41598-017-05160-z2045-2322https://doaj.org/article/79a14f90c78d44b383fc8182fd8f7e642017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05160-zhttps://doaj.org/toc/2045-2322Abstract 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.Rasoul NasiriKai H. LuoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Rasoul Nasiri Kai H. Luo Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
description	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.
format	article
author	Rasoul Nasiri Kai H. Luo
author_facet	Rasoul Nasiri Kai H. Luo
author_sort	Rasoul Nasiri
title	Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
title_short	Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
title_full	Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
title_fullStr	Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
title_full_unstemmed	Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation
title_sort	specificity switching pathways in thermal and mass evaporation of multicomponent hydrocarbon droplets: a mesoscopic observation
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/79a14f90c78d44b383fc8182fd8f7e64
work_keys_str_mv	AT rasoulnasiri specificityswitchingpathwaysinthermalandmassevaporationofmulticomponenthydrocarbondropletsamesoscopicobservation AT kaihluo specificityswitchingpathwaysinthermalandmassevaporationofmulticomponenthydrocarbondropletsamesoscopicobservation
_version_	1718395172728864768

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

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