Introducing particle flexibility into a density functional description of nematics and cholesterics

摘要: We describe a general implementation of the Fynewever-Yethiraj density functional theory (DFT) for investigation nematic and cholesteric self-assembly in arbitrary solutions semi-flexible polymers. The basic assumptions are discussed context other generalised Onsager descriptions flexible polyatomic systems, their respective implications probed through extensive comparisons with results molecular simulations. It is shown that DFT seemingly able to capture location isotropic-to-nematic phase transition elongated chains up relatively high polymer flexibilities, although its predictions regime lead gradual underestimations order parameters decreasing particle stiffness. This shortcoming attributed increasing overestimations conformational entropy higher-density phases, which may not be easily addressed formalism realistic models. Practical consequences these limitations illustrated application systems near-persistence-length DNA duplexes, whose behaviour found strongly contingent on detailed accessible space concentrated solutions.