1,373 research outputs found
Self Consistent Field Theory of Twist Grain Boundaries in Block Copolymers
We apply self consistent field theory to twist grain boundaries of block
copolymer melts. The distribution of monomers throughout the grain boundary is
obtained as well as the grain boundary free energy per unit area as a function
of twist angle. We define an intermaterial dividing surface in order to compare
it with minimal surfaces which have been proposed. Our calculation shows that
the dividing surface is not a minimal one, but the linear stack of dislocations
seems to be a better representation of it for most angles than is Scherck's
first surface.Comment: 10 pages, 6 figures, submitted for publicatio
Self-Consistent Field Theory of Multiply-Branched Block Copolymer Melts
We present a numerical algorithm to evaluate the self-consistent field theory
for melts composed of block copolymers with multiply-branched architecture. We
present results for the case of branched copolymers with doubly-functional
groups for multiple branching generations. We discuss the stability of the
cubic phase of spherical micelles, the A15 phase, as a consequence of tendency
of the AB interfaces to conform to the polyhedral environment of the Voronoi
cell of the micelle lattice.Comment: 12 pages, 10 includes figure
A format for phylogenetic placements
We have developed a unified format for phylogenetic placements, that is,
mappings of environmental sequence data (e.g. short reads) into a phylogenetic
tree. We are motivated to do so by the growing number of tools for computing
and post-processing phylogenetic placements, and the lack of an established
standard for storing them. The format is lightweight, versatile, extensible,
and is based on the JSON format which can be parsed by most modern programming
languages. Our format is already implemented in several tools for computing and
post-processing parsimony- and likelihood-based phylogenetic placements, and
has worked well in practice. We believe that establishing a standard format for
analyzing read placements at this early stage will lead to a more efficient
development of powerful and portable post-analysis tools for the growing
applications of phylogenetic placement.Comment: Documents version 3 of the forma
Interfaces in Diblocks: A Study of Miktoarm Star Copolymers
We study AB miktoarm star block copolymers in the strong segregation
limit, focussing on the role that the AB interface plays in determining the
phase behavior. We develop an extension of the kinked-path approach which
allows us to explore the energetic dependence on interfacial shape. We consider
a one-parameter family of interfaces to study the columnar to lamellar
transition in asymmetric stars. We compare with recent experimental results. We
discuss the stability of the A15 lattice of sphere-like micelles in the context
of interfacial energy minimization. We corroborate our theory by implementing a
numerically exact self-consistent field theory to probe the phase diagram and
the shape of the AB interface.Comment: 12 pages, 11 included figure
Structure variation and evolution in microphase-separated grafted diblock copolymer films
The phase behavior of grafted d-polystyrene-block-poly(methyl methacrylate) diblock copolymer films is examined, with particular focus on the effect of solvent and annealing time. It was observed that the films undergo a two-step transformation from an initially disordered state, through an ordered metastable state, to the final equilibrium configuration. It was also found that altering the solvent used to wash the films, or complete removal of the solvent prior to thermal annealing using supercritical CO2, could influence the structure of the films in the metastable state, though the final equilibrium state was unaffected. To aid in the understanding to these experimental results, a series of self-consistent field theory calculations were done on a model diblock copolymer brush containing solvent. Of the different models examined, those which contained a solvent selective for the grafted polymer block most accurately matched the observed experimental behavior. We hypothesize that the structure of the films in the metastable state results from solvent enrichment of the film near the film/substrate interface in the case of films washed with solvent or faster relaxation of the nongrafted block for supercritical CO2 treated (solvent free) films. The persistence of the metastable structures was attributed to the slow reorganization of the polymer chains in the absence of solvent
Strong-Segregation Theory of Bicontinuous Phases in Block Copolymers
We compute phase diagrams for starblock copolymers in the
strong-segregation regime as a function of volume fraction , including
bicontinuous phases related to minimal surfaces (G, D, and P surfaces) as
candidate structures. We present the details of a general method to compute
free energies in the strong segregation limit, and demonstrate that the gyroid
G phase is the most nearly stable among the bicontinuous phases considered. We
explore some effects of conformational asymmetry on the topology of the phase
diagram.Comment: 14 pages, latex, 21 figures, to appear in Macromolecule
The non-centrosymmetric lamellar phase in blends of ABC triblock and ac diblock copolymers
The phase behaviour of blends of ABC triblock and ac diblock copolymers is
examined using self-consistent field theory. Several equilibrium lamellar
structures are observed, depending on the volume fraction of the diblocks,
phi_2, the monomer interactions, and the degrees of polymerization of the
copolymers. For segregations just above the order-disorder transition the
triblocks and diblocks mix together to form centrosymmetric lamellae. As the
segregation is increased the triblocks and diblocks spatially separate either
by macrophase-separating, or by forming a non-centrosymmetric (NCS) phase of
alternating layers of triblock and diblock (...ABCcaABCca...). The NCS phase is
stable over a narrow region near phi_2=0.4. This region is widest near the
critical point on the phase coexistence curve and narrows to terminate at a
triple point at higher segregation. Above the triple point there is two-phase
coexistence between almost pure triblock and diblock phases. The theoretical
phase diagram is consistent with experiments.Comment: 9 pages, 8 figures, submitted to Macromolecule
Field theoretic study of bilayer membrane fusion: I. Hemifusion mechanism
Self-consistent field theory is used to determine structural and energetic
properties of metastable intermediates and unstable transition states involved
in the standard stalk mechanism of bilayer membrane fusion. A microscopic model
of flexible amphiphilic chains dissolved in hydrophilic solvent is employed to
describe these self-assembled structures. We find that the barrier to formation
of the initial stalk is much smaller than previously estimated by
phenomenological theories. Therefore its creation it is not the rate limiting
process. The barrier which is relevant is associated with the rather limited
radial expansion of the stalk into a hemifusion diaphragm. It is strongly
affected by the architecture of the amphiphile, decreasing as the effective
spontaneous curvature of the amphiphile is made more negative. It is also
reduced when the tension is increased. At high tension the fusion pore, created
when a hole forms in the hemifusion diaphragm, expands without bound. At very
low membrane tension, small fusion pores can be trapped in a flickering
metastable state. Successful fusion is severely limited by the architecture of
the lipids. If the effective spontaneous curvature is not sufficiently
negative, fusion does not occur because metastable stalks, whose existence is a
seemingly necessary prerequisite, do not form at all. However if the
spontaneous curvature is too negative, stalks are so stable that fusion does
not occur because the system is unstable either to a phase of stable radial
stalks, or to an inverted-hexagonal phase induced by stable linear stalks. Our
results on the architecture and tension needed for successful fusion are
summarized in a phase diagram.Comment: in press, Biophys.J. accepted versio
Effects of polydispersity on the phase coexistence diagrams in multiblock copolymers with Laser block length distribution
Phase behavior of AB-multiblock copolymer melts which consists of chains with
Laser distribution of A and B blocks have been investigated in the framework of
the mean-field theory, where the polydispersity of copolymer is a function of
two parameters K and M. The influence of the Laser distribution on higher order
correlation functions (up to sixth order) are computed for various values of K
and M, and their contributions on the phase diagrams and phase coexistence are
presented. It is shown that, with increasing polydispersity (decreasing K and
increasing M) the transition lines of all phases shift upwards, consequently
polydispersity destabilize the system.Comment: 15 pages, Late
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