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Dense orientationally ordered states of a single semiflexible macromolecule: an expanded ensemble Monte Carlo
J A Martemyanova1, M R Stukan, V A Ivanov
1Physics Department, Moscow State University, Russia.
Abstract:
Using a coarse-grained model we perform a Monte Carlo simulation of the state behavior of an individual semiflexible macromolecule. Chains consisting of N = 256 and 512 monomer units have been investigated. A recently proposed enhanced sampling Monte Carlo technique for the bond fluctuation model in an expanded ensemble in four-dimensional coordinate space was applied. The algorithm allows one to accelerate the sampling of statistically independent three-dimensional conformations in a dense globular state. We found that the temperature of the intraglobular liquid-solid transition decreases with increasing chain stiffness. We have investigated the possible intraglobular orientationally ordered (i.e., liquid-crystalline) structures and obtained a diagram of states for chains consisting of N = 256 monomer units. This diagram contains regions of stability of coil, two spherical globules (liquid and solid), and rod-like globule conformations. Transitions between the globular states are rounded first-order ones since the states of liquid, solid, and cylinder-like globules do have different internal symmetry.
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