The geometric frustration phases are investigated for diblock copolymers in nanoparticles with neutral surfaces using real-space self-consistent field theory. First, a rich variety of geometric frustration phases with specific symmetries are observed in the polymer nanoparticles with invariable diameters by constructing the phase diagrams arranged as the volume fraction and Flory-Huggins interaction parameter. Most of the space in the phase diagram is filled with phases with strong symmetries, such as spherical or cubic symmetries, while a number of asymmetric or axisymmetric phases are located in a narrow space in the diagram. Then the geometric frustration phases are examined systematically for the diblock copolymers with special polymer parameters, and a rich variety of novel frustration phases with multilayered structures are observed by varying the diameters of the nanoparticles. Furthermore, the investigations on the free energies indicate that the transitions between these frustrated phases are first-order, and the formation mechanism of the frustration phases is reasonably elucidated.

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The morphologies and phase diagrams exhibited by symmetric ABC star triblock copolymer nanoparticles are investigated by using the real-space self-consistent field theory. A variety of three-dimensional morphologies, such as spherically concentric lamellae and ring-like structures, are identified in the triangular phase diagrams for the polymeric nanoparticles, depending on the volume fractions of the components and the interaction between the polymers and the confining spherical surface. We first study a number of examples where the confining radius and degree of interactions between the polymer and the spherical surface are fixed. A neutral surface that has no energetic preference on any ABC component induces ring-like structures in axisymmetry in an orbicular region of the phase diagram, which surrounds the central region where distorted cylinder phases are stable; a spherical surface that attracts one of the three polymer components induces distorted cylinders into the ring-like structures in a central region of the phase diagram; a spherical surface that repels one of the components stabilizes a lamella-like structure in spherical symmetry in a large region of the phase diagrams. We then focus on an example of polygonal tiling morphologies to study the effects due to variations of the spherical radius and the degree of interactions between the polymer and the spherical surface. The results show that the degree of interactions can obviously influence the formation of morphologies but the spherical radius only affects the polygonal tiling morphologies through slightly adjusting their natural arrangement in the neutral surface case.

We used all-atom molecular dynamics simulation to investigate the elastic properties of double-stranded DNA (dsDNA). We focused on the influences of temperature on the stretch, bend, and twist elasticities, as well as the twist-stretch coupling, of the dsDNA over a wide temperature range. Results showed that the bending and twist persistence lengths, together with the stretch and twist moduli, decrease linearly with temperature. However, the twist-stretch coupling behaves in a positive correction and enhances as the temperature increases. The potential mechanisms of how temperature affects dsDNA elasticity and coupling were investigated by using the trajectories from atomistic simulation, in which thermal fluctuations in structural parameters were analyzed in detail. We analyzed the simulation results by comparing with previous simulation and experimental data, which are in good agreement. The prediction about the temperature dependence of dsDNA elastic properties provides a deeper understanding of DNA elasticities in biological environments and potentially help in the further development of DNA nanotechnology.

Shear-induced microstructures and their phase diagrams were investigated for phospholipid molecules in aqueous solution by dissipative particle dynamic simulation. Self-assembled microstructures, including spherical and cylindrical micelles, spherical vesicles, lamellae, undulated lamellae, perforated lamellae, and continuous networks, were observed under various shear flows and phospholipid concentrations, where the spatial inhomogeneity and symmetry were analysed. A series of phase diagrams were constructed based on the chain lengths under various phospholipid concentrations. The phase distributions showed that the structures with spherical symmetry could be shear-induced to structures with cylindrical symmetry in the dilute solutions. In the semi-concentrated solutions, the lamellae were located in most spaces under zero shear flows, which could be shear-induced into undulated lamellae and then into cylindrical micelles. For the concentrated solutions, the strong shear flows oriented the directions of multilayer lamellae and phase transitions appeared between several cylindrical network structures. These observations on shear-induced microstructures and their distributions revealed a promising approach that could be used to design bio-microstructures based on phospholipid molecules under shear flows.