@inproceedings{55106e6a5a874dfe8f35f0f88a02a640,
title = "Development of a water cluster evaporation model using Molecular Dynamics",
abstract = "A Monte Carlo simulation using the SPC potential model has been used to determine the potential energy and constant volume heat capacity of water dimers and trimers. It was found that the potential energy almost follows a linear trend versus temperature. The heat capacity fluctuates around 10 cal/mol/K and reaches a maximum around 220 K for the dimer and 240 K for the trimer. The Molecular Dynamics simulation has been used to evaporate water dimers and trimers. The cumulative evaporation probabilities were calculated for temperatures ranging from 240 K to 300 K. The cluster evaporation rates were calculated using Weerashinge's equation, and they were compared with the UDT rates. Both values were found to be in good agreement. Finally, vibrational frequencies were computed.",
keywords = "Cluster, Evaporation, Heat capacity, Molecular Dynamics, Monte Carlo, UDT, Water",
author = "Arnaud Borner and Zheng Li and Levin, {Deborah A.}",
year = "2011",
doi = "10.1063/1.3562751",
language = "English (US)",
isbn = "9780735408890",
series = "AIP Conference Proceedings",
number = "PART 1",
pages = "847--852",
booktitle = "27th International Symposium on Rarefied Gas Dynamics - 2010, RGD27",
edition = "PART 1",
note = "27th International Symposium on Rarefied Gas Dynamics, RGD27 ; Conference date: 10-07-2011 Through 15-07-2011",
}