Detecting vapour bubbles in simulations of metastable water
- Author(s)
- Miguel A. Gonzalez, Georg Menzl, Juan L. Aragones, Philipp Geiger, Frederic Caupin, Jose L. F. Abascal, Christoph Dellago, Chantal Valeriani
- Abstract
The investigation of cavitation in metastable liquids with molecular simulations requires an appropriate definition of the volume of the vapour bubble forming within the metastable liquid phase. Commonly used approaches for bubble detection exhibit two significant flaws: first, when applied to water they often identify the voids within the hydrogen bond network as bubbles thus masking the signature of emerging bubbles and, second, they lack thermodynamic consistency. Here, we present two grid-based methods, the M-method and the V-method, to detect bubbles in metastable water specifically designed to address these shortcomings. The M-method incorporates information about neighbouring grid cells to distinguish between liquid- and vapour-like cells, which allows for a very sensitive detection of small bubbles and high spatial resolution of the detected bubbles. The V-method is calibrated such that its estimates for the bubble volume correspond to the average change in system volume and are thus thermodynamically consistent. Both methods are computationally inexpensive such that they can be used in molecular dynamics and Monte Carlo simulations of cavitation. We illustrate them by computing the free energy barrier and the size of the critical bubble for cavitation in water at negative pressure.
- Organisation(s)
- Computational and Soft Matter Physics
- External organisation(s)
- Universidad Complutense de Madrid, Massachusetts Institute of Technology, Université Claude-Bernard-Lyon-I
- Journal
- Journal of Chemical Physics
- Volume
- 141
- No. of pages
- 13
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4896216
- Publication date
- 11-2014
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103036 Theoretical physics, 103029 Statistical physics
- Keywords
- ASJC Scopus subject areas
- General Physics and Astronomy, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/b3b5db4f-9426-4484-a40c-3a4b39b30728