Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations

0558733 - ÚT 2023 RIV DE eng J - Journal Article
Němec, Tomáš
Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations.
Journal of Molecular Modeling. Roč. 28, č. 6 (2022), č. článku 174. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA MŠMT(CZ) LTV19017
Grant - others:GA MŠk(CZ) LM2015042
Institutional support: RVO:61388998
Keywords : water nucleation * molecular dynamics * SPC/E * TIP4P/2005
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 2.2, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s00894-022-05130-x

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.
Permanent Link: https://hdl.handle.net/11104/0333655