Development of a water cluster evaporation model using Molecular Dynamics

Arnaud Borner, Zheng Li, Deborah A. Levin

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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.

Original languageEnglish (US)
Title of host publication27th International Symposium on Rarefied Gas Dynamics - 2010, RGD27
Number of pages6
EditionPART 1
StatePublished - 2011
Externally publishedYes
Event27th International Symposium on Rarefied Gas Dynamics, RGD27 - Pacific Grove, CA, United States
Duration: Jul 10 2011Jul 15 2011

Publication series

NameAIP Conference Proceedings
NumberPART 1
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Other27th International Symposium on Rarefied Gas Dynamics, RGD27
Country/TerritoryUnited States
CityPacific Grove, CA


  • Cluster
  • Evaporation
  • Heat capacity
  • Molecular Dynamics
  • Monte Carlo
  • UDT
  • Water

ASJC Scopus subject areas

  • General Physics and Astronomy


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