Early stage of critical clusters growth in phenomenological and molecular dynamics simulation models |
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| Institution: | 1. Mechanical Faculty, Gdansk University of Technology, Narutowicza 11/12, 80-952, Poland;2. Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-952, Poland;3. TASK Computer Centre, Narutowicza 11/12, 80-952, Poland;1. Guangzhou Key Laboratory for Surface Chemistry of Energy Materials, New Energy Research Institute, School of Environment and Energy, South China University of Technology, Guangzhou, 510006, China;2. College of Automation, Zhongkai University of Agriculture and Engineering, Guangzhou, 510225, China;3. School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0245, USA;1. Key Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, China;2. Department of Atmospheric Physics, Nanjing University of Information Science and Technology, Nanjing 210044, China;3. Jiangsu Institute of Meteorological Sciences, Nanjing 210008, China;1. Faculty of Applied Sciences, Delft University of Technology, Delft 2628, BL, The Netherlands;2. Energy Environment and Water Research Center, The Cyprus Institute, Nicosia 2121, Cyprus;3. LISA, UMR CNRS 7583, Université Paris Est Creteil et Université Paris Diderot, Institut Pierre Simon Laplace, 61, av du Géneral de Gaulle, 94010 Créteil Cedex, France;4. Faculty of Civil Engineering and Geosciences, Delft University of Technology, Delft 2628, CN, The Netherlands |
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| Abstract: | The growth of critical clusters is discussed in the paper according to the classical and molecular dynamics (MD) approaches. A new formula for molecule numbers in critical clusters has been derived within the framework of the classical approach. A set of equations controlling the early stage of growth in a neighborhood of a critical size is presented. As far as molecular dynamics simulation is concerned, a computational technique based on the DL_POLY code is described in brief. Computation results are presented concerning cluster formation of H2O vapor, distribution of clusters versus time, cluster growth and radial density distribution of isolated clusters. A comparison with the classical results is made for a case of dense vapor, where the mechanism of strong condensation is predominant. The Hertz–Knudsen formula seems to be verified by the molecular dynamics results. |
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