Phase behaviour of semiflexible lattice polymers in poor-solvent solution: Mean-field theory and Monte Carlo simulations.

Autor: Marcato, Davide, Giacometti, Achille, Maritan, Amos, Rosa, Angelo
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Zdroj: Journal of Chemical Physics; 2023, Vol. 159 Issue 15, p1-17, 17p
Abstrakt: We study a solution of interacting semiflexible polymers with curvature energy in poor-solvent conditions on the d-dimensional cubic lattice using mean-field theory and Monte Carlo computer simulations. Building upon past studies on a single chain, we construct a field-theory representation of the system and solve it within a mean-field approximation supported by Monte Carlo simulations in d = 3. A gas-liquid transition is found in the temperature-density plane that is then interpreted in terms of real systems. Interestingly, we find this transition to be independent of the bending rigidity. Past classical Flory–Huggins and Flory mean-field results are shown to be particular cases of this more general framework. Perspectives in terms of guiding experimental results towards optimal conditions are also proposed. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index