Molecular dynamics simulation of nanodroplet evaporation

JH Walther and P Koumoutsakos, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 123, 741-748 (2001).

DOI: 10.1115/1.1370517

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.

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