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Polymer models describing the statistics of biomolecules under confinement have applications to a wide range of single-molecule experimental techniques and give insight into biologically relevant processes in vivo. In this paper, we determine the transverse position and bending correlation functions for a wormlike chain confined within slits and cylinders (with one and two confined dimensions, respectively) using a mean-field approach that enforces rigid constraints on average. We show the theoretical predictions accurately capture the statistics of a wormlike chain from Monte Carlo simulations in both confining geometries for both weak and strong confinement. We also show that the longitudinal correlation function is accurately computed for a chain confined to a slit and leverages the accuracy of the model to suggest an experimental technique to infer the (often unobservable) transverse statistics from the (directly observable) longitudinal end-to-end distance. [ABSTRACT FROM AUTHOR]

Many variants of RNA, DNA, and even proteins can be considered semiflexible polymers, where bending stiffness, as a type of energetic penalty, competes with attractive van der Waals forces in structure formation processes. Here, we systematically investigate the effect of the bending stiffness on ground-state conformations of a generic coarse-grained model for semiflexible polymers. This model possesses multiple transition barriers. Therefore, we employ advanced generalized-ensemble Monte Carlo methods to search for the lowest-energy conformations. As the formation of distinct versatile ground-state conformations, including compact globules, rod-like bundles, and toroids, strongly depends on the strength of the bending restraint, we also performed a detailed analysis of contact and distance maps. [ABSTRACT FROM AUTHOR]

Stretching of semicrystalline polymer materials is fundamentally important in their mechanical performance and industrial processing. By means of dynamic Monte Carlo simulations, we compared the parallel stretching processes between the initially bulk amorphous and semicrystalline polymers at various temperatures. In the early stage of stretching, semicrystalline polymers perform local and global melting-recrystallization behaviors at low and high temperatures, while the memory effects occur upon global melting-recrystallization at middle temperatures. However, the final crystallinities, crystalline bond orientations, chain-folding probabilities, residual stresses, and crystallite morphologies at high enough strains appear as the same at each temperature, irrelevant to the initially amorphous and semicrystalline polymers, indicating that the common post-growth melting-reorganization processes determine the final products. In addition, both final products harvest the highest crystallinities in the middle temperature region because the postgrowth stage yields the vast nuclei followed with less extent of crystal growth in the low temperature region and few nuclei followed with large extent of crystal growth in the high temperature region. Our observations imply that a large enough strain can effectively remove the thermal history of polymers, similar to the thermal treatment at a high enough temperature; therefore, the fracture strength of semicrystalline polymers depends upon their final structures in stretching, not related to their nascent semicrystalline structures. [ABSTRACT FROM AUTHOR]