Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 33: Poster Session III

CPP 33.14: Poster

Dienstag, 13. März 2018, 14:00–16:00, Poster C

Isotropic-nematic phase transition in a 3D lattice model of hard rods with sticky attractions — •Paul Quiring, Miriam Klopotek, and Martin Oettel — University of Tübingen, Germay

We investigate the isotropic-nematic phase transition in a 3D lattice model of 1x1x8-sized hard rods with nearest-neighbor attractions via grand canonical Monte Carlos simulations. It appears that below a critical-like temperature the transition between an isotropic gas state and a nematic liquid state is strongly first order. Above that temperature, the isotropic-nematic transition appears to be weakly first order, as in the corresponding system with no attractions. We also implemented successive umbrella sampling [1] to resolve the transition better. We compare the phase diagram to that calculated with classical Density Functional Theory [2], which overestimates the strength of the transition.

[1] R. L. C. Vink, S. Wolfsheimer, and T. Schilling. Isotropic-nematic interfacial tension of hard and soft rods: Application of advanced grand canonical biased-sampling techniques. The Journal of Chemical Physics, 123(7):074901, 2005.

[2] M. Mortazavifar and M. Oettel. Phase diagrams for sticky rods in bulk and in a monolayer from a lattice free-energy functional for anisotropic particles with depletion attractions. Physical Review E, 96(3), 2017.