Deciphering the molecular mechanism of water boiling at heterogeneous interfaces

Karalis, Konstantinos; Zahn, Dirk; Prasianakis, Nikolaos; Niceno, Bojan; Churakov, Sergey (2021). Deciphering the molecular mechanism of water boiling at heterogeneous interfaces. Scientific reports, 11(1) Springer Nature 10.1038/s41598-021-99229-5

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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.

Item Type:

Journal Article (Original Article)


08 Faculty of Science > Institute of Geological Sciences

UniBE Contributor:

Karalis, Konstantinos and Churakov, Sergey


500 Science > 550 Earth sciences & geology
500 Science > 530 Physics
500 Science > 540 Chemistry




Springer Nature




Konstantinos Karalis

Date Deposited:

08 Oct 2021 16:37

Last Modified:

10 Oct 2021 03:10

Publisher DOI:





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