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Mass exchange at liquid-solid interface: a molecular simulation scheme applied to evaporation phenomena

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Abstract

A numerical technique is presented that enables mass exchange at the liquid-solid interface region in a molecular simulation. Particles can be inserted and deleted in the solid region where interaction between the fluid and solid atoms is temporarily inactivated during the process. A simple momentum-increase scheme drives the inserted particles against the unfavorable free energy. The technique is efficient and stable for insertion of particles into dense and inhomogeneous regions. The thin film and sessile-drop evaporation phenomena are then investigated using the proposed technique that allows steady-state simulations. The evaporation coefficients for the nanoscale thin film and contact line were accurately and reliably measured. The evaporation coefficient near the contact line shows a discrepancy compared to that far from the contact line.

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Acknowledgments

This work was supported by the Incheon National University Research Grant in 2016.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Incheon National University, Incheon, 22012, Korea

    Minsub Han

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  1. Minsub Han
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Correspondence to Minsub Han.

Additional information

Minsub Han received his Ph.D. in Mechanical Engineering, majoring in Microscale Fluid Dynamics. His current interests include particle simulations applied to small-scale fluids and soft matter.

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Han, M. Mass exchange at liquid-solid interface: a molecular simulation scheme applied to evaporation phenomena. J Mech Sci Technol 34, 3855–3862 (2020). https://doi.org/10.1007/s12206-020-0836-6

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  • DOI: https://doi.org/10.1007/s12206-020-0836-6

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