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Abstract
Semiflexible polymers in solution under good solvent conditions can undergo an isotropic-nematic transition. This transition is reminiscent of the well-known entropically-driven transition of hard rods described by Onsager’s theory, but the flexibility of the macromolecules causes specific differences in behavior, such as anomalous long wavelength fluctuations in the ordered phase, which can be understood by the concept of the deflection length. A brief review of the recent progress in the understanding of these problems is given, summarizing results obtained by large-scale molecular dynamics simulations and density functional theory. These results include also the interaction of semiflexible polymers with hard walls and the wall-induced nematic order, which can give rise to capillary nematization in thin film geometry. Various earlier theoretical approaches to these problems are briefly mentioned, and an outlook on the status of experiments is given. It is argued that in many cases of interest, it is not possible to describe the scaled densities at the isotropic-nematic transition as functions of the ratio of the contour length and the persistence length alone, but the dependence on the ratio of chain diameter and persistence length also needs to be considered.
Highlights
There exist many macromolecules where local stiffness is relatively large, i.e., they have a persistence length (` p ) much larger than the diameter (d) of the effective monomeric units.Such semiflexible polymers may exhibit liquid-crystalline order [1,2], are of interest as building blocks of various complex soft materials [3,4] and occur as ingredients of biological matter [5,6,7,8,9,10]
Applying a coarse-grained description, solvent molecules are not explicitly considered; monomeric units exhibit an effective repulsive interaction, and the monomer concentration ρ, as well as the contour length L of the chains, are the basic parameters to control the properties of such systems
The present authors have taken a new approach towards these issues, combining large-scale molecular dynamics (MD) simulations [30,31] (feasible via the use of graphics processing units (GPUs) [32,33]) with classical density functional theory (DFT)
Summary
There exist many macromolecules where local stiffness is relatively large, i.e., they have a persistence length (` p ) much larger than the diameter (d) of the effective monomeric units. The present authors have taken a new approach towards these issues, combining large-scale molecular dynamics (MD) simulations [30,31] (feasible via the use of graphics processing units (GPUs) [32,33]) with classical density functional theory (DFT) The latter approach is considered in general the most powerful version of mean field theory to describe ordering phenomena in condensed matter and has seen broad and significant progress in recent years [34,35,36,37], but for the most part, this technique is concerned with simple liquids (described by point-like particles interacting via isotropic potentials).
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