Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 4, Issue 24, Pages 4267-4272Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz402226p
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Funding
- NSF [0955502, CBET-1159746, CNS-0960316]
- Center for Scientific Computing from the CNSI, MRL: an NSF-MRSEC [DMR-1121053]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0955502] Funding Source: National Science Foundation
- Directorate For Engineering [1159746] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys [1159746] Funding Source: National Science Foundation
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Classical nucleation theory is notoriously inaccurate when using the macroscopic surface free energy for a planar interface. We examine the size dependence of the surface free energy for TIP4P/2005 water nanodroplets (radii ranging from 0.7 to 1.6 nm) at 300 K with the mitosis method, that is, by reversibly splitting the droplets into two subclusters. We calculate the Tolman length to be -0.56 +/- 0.09 angstrom, which indicates that the surface free energy of water droplets that we investigated is 5-11 mJ/m(2) greater than the planar surface free energy. We incorporate the computed Tolman length into a modified classical nucleation theory (delta-CNT), and obtain modified expressions for the critical nucleus size and barrier height. delta-CNT leads to excellent agreement with independently measured nucleation kinetics.
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