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- Mi, Jianguo, et al. Show all 4 Authors
- The Journal of physical chemistry 2015 v.119 no.4 pp. 1660-1668
- crystallization; ice; ice nucleation; methodology; models; surface tension; thermodynamics
- ... We present a density functional theory approach to investigate the thermodynamics of ice nucleation in supercooled water. Within the theoretical framework, the free-energy functional is constructed by the direct correlation function of oxygen–oxygen of the equilibrium water, and the function is derived from the reference interaction site model in consideration of the interactions of hydrogen–hydro ...
- Mi, Jianguo, et al. Show all 6 Authors
- The Journal of physical chemistry 2015 v.119 no.30 pp. 9940-9948
- aggregation behavior; ethylene oxide; melting; nanoparticles; polyethylene glycol; polymethylmethacrylate; polystyrenes; prediction; silica
- ... Silica nanoparticles dispersed in polystyrene, poly(methyl methacrylate), and poly(ethylene oxide) melts have been investigated using a density functional approach. The polymers are regarded as coarse-grained semiflexible chains, and the segment sizes are represented by their Kuhn lengths. The particle–particle and particle–polymer interactions are calculated with the Hamaker theory to reflect the ...