Journal
JOURNAL OF MOLECULAR MODELING
Volume 28, Issue 6, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-022-05130-x
Keywords
Water nucleation; Molecular dynamics; SPC; E; TIP4P; 2005
Categories
Funding
- Institute of Thermomechanics [RVO:61388998]
- Czech Ministry of Education, Youth and Sports [LTV19017]
- program Projects of Large Research, Development, and Innovations Infrastructures [CESNET LM2015042]
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Nucleation rates for droplet formation in water vapor were measured using molecular dynamics simulations. The results showed that the measured rates were roughly in agreement with the predictions of classical nucleation theory.
Nucleation rates for droplet formation in water vapor are measured in molecular dynamics (MD) simulations of SPC/E and TIP4P/2005 water by monitoring individual nucleation events. The nucleation process is simulated in the NPT ensemble to evaluate the steady-state nucleation rate in accordance with the assumptions of classical nucleation theory (CNT). Nucleation rates measured between 300 and 425 K for the SPC/E model, and between 325 and 475 K for the TIP4P/2005 model, agree with the CNT predictions roughly within the standard deviation of the MD measurements of the nucleation rates.
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