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Dresden 2011 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 47: Heterogeneous Nucleation and Microstructure Formation (related to SYMF, jointly with MM)

CPP 47.9: Talk

Friday, March 18, 2011, 12:30–12:45, ZEU 160

Curvature Dependence of Surface Free Energy of Liquid Drops and BubblesB. J. Block1, S. K. Das2, •M. Oettel1,3, P. Virnau1, and K. Binder11Institut für Physik, Universität Mainz, Germany — 2Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India — 3Material- und Prozesssimulation, Universität Bayreuth, Germany

We study the excess free energy due to phase coexistence of fluids by Monte Carlo simulations using successive umbrella sampling in finite boxes with periodic boundary conditions, allowing for stable spherical/cylindrical droplets or flat interface configurations [1]. Both the vapor-liquid phase coexistence of a simple Lennard-Jones fluid and the coexistence between A-rich and B-rich phases of a symmetric binary (AB) Lennard-Jones mixture are studied. For the surface tension γ (R) of droplets/bubbles in the vapor-liquid case, we find for R → ∞ the leading order (Tolman) correction for droplets has sign opposite to the case of bubbles, consistent with the Tolman length being independent on the sign of curvature. For the symmetric binary mixture the expected non-existence of the Tolman length is confirmed. In all cases and for a range of radii R relevant for nucleation theory, γ(R) deviates strongly from γ (∞) which can be accounted for by a term of order γ (∞)/γ(R)−1 ∝ R−2. Comparison with density functional theory in the vapor-liquid case yields agreement in the overall behavior of γ(R) as well as in the sign and magnitude of the Tolman length.
B. J. Block, S. K. Das, M. Oettel, P. Virnau, and K. Binder, J. Chem. Phys. 133, 154702 (2010).

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