451 research outputs found
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
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
A Surrogate Function for One-Dimensional Phylogenetic Likelihoods
© The Author 2017. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution. All rights reserved. For permissions, please e-mail: [email protected]. Phylogenetics has seen a steady increase in data set size and substitution model complexity, which require increasing amounts of computational power to compute likelihoods. This motivates strategies to approximate the likelihood functions for branch length optimization and Bayesian sampling. In this article, we develop an approximation to the 1D likelihood function as parametrized by a single branch length. Our method uses a four-parameter surrogate function abstracted from the simplest phylogenetic likelihood function, the binary symmetric model. We show that it offers a surrogate that can be fit over a variety of branch lengths, that it is applicable to a wide variety of models and trees, and that it can be used effectively as a proposal mechanism for Bayesian sampling. The method is implemented as a stand-Alone open-source C library for calling from phylogenetics algorithms; it has proven essential for good performance of our online phylogenetic algorithm sts
Calculation of the Phase Behavior of Lipids
The self-assembly of monoacyl lipids in solution is studied employing a model
in which the lipid's hydrocarbon tail is described within the Rotational
Isomeric State framework and is attached to a simple hydrophilic head.
Mean-field theory is employed, and the necessary partition function of a single
lipid is obtained via a partial enumeration over a large sample of molecular
conformations. The influence of the lipid architecture on the transition
between the lamellar and inverted-hexagonal phases is calculated, and
qualitative agreement with experiment is found.Comment: to appear in Phys.Rev.
Domains in Melts of Comb-Coil Diblock Copolymers: Superstrong Segregation Regime
Conditions for the crossover from the strong to the superstrong segregation regime are analyzed for the case of comb-coil diblock copolymers. It is shown that the critical interaction energy between the components required to induce the crossover to the superstrong segregation regime is inversely proportional to mb = 1 + n/m, where n is the degree of polymerization of the side chain and m is the distance between successive grafting points. As a result, the superstrong segregation regime, being rather rare in the case of ordinary block copolymers, has a much better chance to be realized in the case of diblock copolymers with combs grafted to one of the blocks.
Effective online Bayesian phylogenetics via sequential Monte Carlo with guided proposals
A bstract Modern infectious disease outbreak surveillance produces continuous streams of sequence data which require phylogenetic analysis as data arrives. Current software packages for Bayesian phy-logenetic inference are unable to quickly incorporate new sequences as they become available, making them less useful for dynamically unfolding evolutionary stories. This limitation can be addressed by applying a class of Bayesian statistical inference algorithms called sequential Monte Carlo (SMC) to conduct online inference , wherein new data can be continuously incorporated to update the estimate of the posterior probability distribution. In this paper we describe and evaluate several different online phylogenetic sequential Monte Carlo (OPSMC) algorithms. We show that proposing new phylogenies with a density similar to the Bayesian prior suffers from poor performance, and we develop ‘guided’ proposals that better match the proposal density to the posterior. Furthermore, we show that the simplest guided proposals can exhibit pathological behavior in some situations, leading to poor results, and that the situation can be resolved by heating the proposal density. The results demonstrate that relative to the widely-used MCMC-based algorithm implemented in MrBayes, the total time required to compute a series of phylogenetic posteriors as sequences arrive can be significantly reduced by the use of OPSMC, without incurring a significant loss in accuracy
Soap Froths and Crystal Structures
We propose a physical mechanism to explain the crystal symmetries found in
macromolecular and supramolecular micellar materials. We argue that the packing
entropy of the hard micellar cores is frustrated by the entropic interaction of
their brush-like coronas. The latter interaction is treated as a surface effect
between neighboring Voronoi cells. The observed crystal structures correspond
to the Kelvin and Weaire-Phelan minimal foams. We show that these structures
are stable for reasonable areal entropy densities.Comment: 4 pages, RevTeX, 2 included eps figure
A symmetric polymer blend confined into a film with antisymmetric surfaces: interplay between wetting behavior and phase diagram
We study the phase behavior of a symmetric binary polymer blend which is
confined into a thin film. The film surfaces interact with the monomers via
short range potentials. We calculate the phase behavior within the
self-consistent field theory of Gaussian chains. Over a wide range of
parameters we find strong first order wetting transitions for the semi-infinite
system, and the interplay between the wetting/prewetting behavior and the phase
diagram in confined geometry is investigated. Antisymmetric boundaries, where
one surface attracts the A component with the same strength than the opposite
surface attracts the B component, are applied. The phase transition does not
occur close to the bulk critical temperature but in the vicinity of the wetting
transition. For very thin films or weak surface fields one finds a single
critical point at . For thicker films or stronger surface fields
the phase diagram exhibits two critical points and two concomitant coexistence
regions. Only below a triple point there is a single two phase coexistence
region. When we increase the film thickness the two coexistence regions become
the prewetting lines of the semi-infinite system, while the triple temperature
converges towards the wetting transition temperature from above. The behavior
close to the tricritical point, which separates phase diagrams with one and two
critical points, is studied in the framework of a Ginzburg-Landau ansatz.
Two-dimensional profiles of the interface between the laterally coexisting
phases are calculated, and the interfacial and line tensions analyzed. The
effect of fluctuations and corrections to the self-consistent field theory are
discussed.Comment: Phys.Rev.E in prin
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