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Showing 1 to 13 of 13 for “"self-consistent field theory"”.
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Self-assembly of Block Polymers: Self-Consistent Field Theory and Monte-Carlo Simulations
Block polymers are a class of soft materials that self-assemble at mesoscopic length scales to form a wide variety of ordered structures. The resulting nanostructures have been instrumental in the development of several advanced technologies such as separation membranes and photonic crystals. This …
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Using Covalent and Non-Covalent Chemistry to Control Properties of Single -Walled Carbon Nanotubes
… or aryl carboxylic acid moieties. Polymer theory based models for the Hildebrand and Hansen solubility parameters confirm the effect of functionalization. The adsorption of SWNT to silicon oxide surfaces modified with 3-aminopropyltriethoxysilane (APTES) is controlled via type of functional …
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Self-assembly of silicon-containing triblock copolymer and terpolymers
The block copolymer (BCP) self-assembly has garnered significant interest due to its ability to generate periodic nanostructures with a variety of morphologies. Compared to diblock copolymers that have been extensively studied to form the conventional morphologies such as spheres, cylinders, and …
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Mesoscale modelling of block copolymer systems
… to the external influences such as electric field, shear flow, confining surfaces and nanoparticles. The thesis results prove that CDS can describe such complex phenomena rather well and therefore, is a complementary method to other more elaborate techniques. The thesis provides a ground for …
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Accelerating vibrational free energy calculations for anharmonic crystals
… solids, focussing in particular on vibrational self-consistent field theory (VSCF). Firstly, the mathematical framework within which vibrational modelling takes place is detailed. The approximations which must be made are introduced, and the limitations imposed by these approximations are …
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Surfactant Adsorption during Collisions of Colloidal Particles: A Study with Atomic Force Microscopy (AFM)
… between two glass surfaces. In addition, self-consistent field theory (SCF) is used to calculate the adsorption profiles and interaction energies when two solid surfaces are brought into close proximity. Addition of surfactant is shown to affect the surface forces when lateral surfactant …
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From Nanoplates to Bottlebrushes: Engineering Thermodynamics in Polymer Nanocomposites
… which is affected by the nanoparticle itself as well as the overall polymer melt, providing two design routes. This dissertation explores PNCs through two distinctive systems: (1) nanoplates grafted with polymers in a linear diblock copolymer matrix and (2) bare nanospheres in a …
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Switching of surface composition and morphology of binary polymer brushes
… observed morphologies and predicted with self-consistent field theory is found. Enrichment of a binary brush top layer with the polymer providing lower surface energy takes place after annealing. Perpendicular segregation of binary brush constituents was sensed with XPEEM on perpendicular …
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Ab Initio Studies of Intramolecular Proton Transfer and Electronic Relaxation
… treatment was provided by complete active space self-consistent field theory, but this was augmented by second-order perturbation corrections or multireference configuration interaction wherever greater accuracy was necessary and feasible. The simulations were performed with the ab initio …
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Interfaces and Fluctuations in Diblock Copolymer Melts and Ternary Mixtures with Homopolymers
Self-consistent field theory (SCFT) is a powerful tool for study of equilibrium phase behavior of block copolymer melts and mixtures. However, it fails to take into account the effect of fluctuations. This leads to some incorrect predictions for the phase behavior including the nature and location …
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Network morphologies in monodisperse and polydisperse multiblock terpolymers.
… technologically useful network mesostructures. Self-consistent field theory calculations augment the experimental analysis and offer insight into the physics underlying the polydispersity-driven morphological changes.
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Coarse-grained simulations to predict structure and properties of polymer nanocomposites
… a polymer melt. More specifically, we use a mean-field theory approach to discern how the concentration of a semiflexible polymer, its rigidity and the particle's size determine the interfacial layer thickness, and the scaling laws to describe this dependency. We also utilize molecular dynamics …
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Designing and Fabricating 3D Nanostructures through Directed Self-Assembly of Block Copolymers
… methods such as ‘top-down’ lithography, self-assembly of block copolymer (BCP) provides a promising avenue to fabricate 3D nanostructures in a ‘bottom-up’ way. By applying an external field, the BCP self-assembly process is biased, and single-crystalline nanostructures with …