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• W2023743497 abstract "Perhaps the best characterized template nucleation systems are the alcohol monolayer assemblies at the air−water interface. These monolayers, consisting of aliphatic alcohols [CnH2n+1OH, n = 16−31) have been the subject of hexagonal ice (Ih) induction experiments over a range of temperatures. To learn more about the molecular basis of alcohol monolayer template−induced ice nucleation phenomena, we performed canonical molecular dynamics (MD) simulations (1 ns) of pure C29, C30, and C31 alcohol monolayer−water droplet systems, using the reversible reference system propagation algorithm (r-RESPA). We find that the MD-determined monolayer physical parameters (at 278.15 K) exhibit reasonable agreement with experimentally determined values for crystalline C30 and C31 monolayers at 278.15 K. More importantly, as the simulation temperatures approach monolayer-specific freezing points, the water layer immediately below the monolayer surfaces adopted “ice-like” lattice parameters and hexagonal or c-centered rectang..." @default.
• W2023743497 created "2016-06-24" @default.
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• W2023743497 date "2001-10-12" @default.
• W2023743497 modified "2023-09-24" @default.
• W2023743497 title "Molecular Dynamics Simulations of Template-Assisted Nucleation: Alcohol Monolayers at the Air−Water Interface and Ice Formation" @default.
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• W2023743497 doi "https://doi.org/10.1021/jp011850j" @default.
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