Molecular dynamics simulations are used to study the sub-critical evaporation of a nanometer-size droplet at 300 K and 3 MPa. Classical molecular dynamics techniques are combined with an adaptive tree data structure for the construction of the neighbor lists, allowing efficient simulations using hundreds of thousands of molecules. We present a systematic convergence study of the method demonstrating its convergence for heat conduction problems in submicron scales. These high resolution simulations compute values of the evaporation coefficient that are in excellent agreement with theoretical predictions.
Molecular Dynamics Simulation of Nanodroplet Evaporation
Contributed by the Heat Transfer Division for publication in the JOURNAL OF HEAT TRANSFER. Manuscript received by the Heat Transfer Division September 10, 1999; revision received November 20, 2000. Associate Editor: T. Avedisian.
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Walther, J. H., and Koumoutsakos, P. (November 20, 2000). "Molecular Dynamics Simulation of Nanodroplet Evaporation ." ASME. J. Heat Transfer. August 2001; 123(4): 741–748. https://doi.org/10.1115/1.1370517
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