Deciphering the molecular mechanism of water boiling at heterogeneous interfaces

Abstract Water boiling control evolution of natural geothermal systems is widely exploited in industrial processes due to the unique non-linear thermophysical behavior. Even though the properties of water both in the liquid and gas state have been extensively studied experimentally and by numerical...

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Autores principales:	Konstantinos Karalis, Dirk Zahn, Nikolaos I. Prasianakis, Bojan Niceno, Sergey V. Churakov
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/dc7fbbd659ae4e2cb588b678edb23eba
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spelling	oai:doaj.org-article:dc7fbbd659ae4e2cb588b678edb23eba2021-12-02T18:01:48ZDeciphering the molecular mechanism of water boiling at heterogeneous interfaces10.1038/s41598-021-99229-52045-2322https://doaj.org/article/dc7fbbd659ae4e2cb588b678edb23eba2021-10-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-99229-5https://doaj.org/toc/2045-2322Abstract Water boiling control evolution of natural geothermal systems is widely exploited in industrial processes due to the unique non-linear thermophysical behavior. Even though the properties of water both in the liquid and gas state have been extensively studied experimentally and by numerical simulations, there is still a fundamental knowledge gap in understanding the mechanism of the heterogeneous nucleate boiling controlling evaporation and condensation. In this study, the molecular mechanism of bubble nucleation at the hydrophilic and hydrophobic solid–water interface was determined by performing unbiased molecular dynamics simulations using the transition path sampling scheme. Analyzing the liquid to vapor transition path, the initiation of small void cavities (vapor bubbles nuclei) and their subsequent merging mechanism, leading to successively growing vacuum domains (vapor phase), has been elucidated. The molecular mechanism and the boiling nucleation sites’ location are strongly dependent on the solid surface hydrophobicity and hydrophilicity. Then simulations reveal the impact of the surface functionality on the adsorbed thin water molecules film structuring and the location of high probability nucleation sites. Our findings provide molecular-scale insights into the computational aided design of new novel materials for more efficient heat removal and rationalizing the damage mechanisms.Konstantinos KaralisDirk ZahnNikolaos I. PrasianakisBojan NicenoSergey V. ChurakovNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Konstantinos Karalis Dirk Zahn Nikolaos I. Prasianakis Bojan Niceno Sergey V. Churakov Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
description	Abstract Water boiling control evolution of natural geothermal systems is widely exploited in industrial processes due to the unique non-linear thermophysical behavior. Even though the properties of water both in the liquid and gas state have been extensively studied experimentally and by numerical simulations, there is still a fundamental knowledge gap in understanding the mechanism of the heterogeneous nucleate boiling controlling evaporation and condensation. In this study, the molecular mechanism of bubble nucleation at the hydrophilic and hydrophobic solid–water interface was determined by performing unbiased molecular dynamics simulations using the transition path sampling scheme. Analyzing the liquid to vapor transition path, the initiation of small void cavities (vapor bubbles nuclei) and their subsequent merging mechanism, leading to successively growing vacuum domains (vapor phase), has been elucidated. The molecular mechanism and the boiling nucleation sites’ location are strongly dependent on the solid surface hydrophobicity and hydrophilicity. Then simulations reveal the impact of the surface functionality on the adsorbed thin water molecules film structuring and the location of high probability nucleation sites. Our findings provide molecular-scale insights into the computational aided design of new novel materials for more efficient heat removal and rationalizing the damage mechanisms.
format	article
author	Konstantinos Karalis Dirk Zahn Nikolaos I. Prasianakis Bojan Niceno Sergey V. Churakov
author_facet	Konstantinos Karalis Dirk Zahn Nikolaos I. Prasianakis Bojan Niceno Sergey V. Churakov
author_sort	Konstantinos Karalis
title	Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
title_short	Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
title_full	Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
title_fullStr	Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
title_full_unstemmed	Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
title_sort	deciphering the molecular mechanism of water boiling at heterogeneous interfaces
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/dc7fbbd659ae4e2cb588b678edb23eba
work_keys_str_mv	AT konstantinoskaralis decipheringthemolecularmechanismofwaterboilingatheterogeneousinterfaces AT dirkzahn decipheringthemolecularmechanismofwaterboilingatheterogeneousinterfaces AT nikolaosiprasianakis decipheringthemolecularmechanismofwaterboilingatheterogeneousinterfaces AT bojanniceno decipheringthemolecularmechanismofwaterboilingatheterogeneousinterfaces AT sergeyvchurakov decipheringthemolecularmechanismofwaterboilingatheterogeneousinterfaces
_version_	1718378959478980608

Deciphering the molecular mechanism of water boiling at heterogeneous interfaces

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