1,746,711 research outputs found
Self-Consistent Field study of Polyelectrolyte Brushes
We formulate a self-consistent field theory for polyelectrolyte brushes in
the presence of counterions. We numerically solve the self-consistent field
equations and study the monomer density profile, the distribution of
counterions, and the total charge distribution. We study the scaling relations
for the brush height and compare them to the prediction of other theories. We
find a weak dependence of the brush height on the grafting density.We fit the
counterion distribution outside the brush by the Gouy-Chapman solution for a
virtual charged wall. We calculate the amount of counterions outside the brush
and find that it saturates as the charge of the polyelectrolytes increases
Self-consistent field theory for obligatory coassembly
We present a first-order model for obligatory coassembly of block copolymers via an associative driving force in a nonselective solvent, making use of the classical self-consistent field (SCF) theory. The key idea is to use a generic associative driving force to bring two polymer blocks together into the core of the micelle and to employ one block of the copolymer(s) to provide a classical stopping mechanism for micelle formation. The driving force is generated by assuming a negative value for the relevant short-range Flory-Huggins interaction parameter. Hence, the model may be adopted to study micellization via H bonding, acceptor-donor interactions, and electrostatic interactions. Here, we limit ourselves to systems that resemble experimental ones where the mechanism of coassembly is electrostatic attraction leading to charge compensation. The resulting micelles are termed complex coacervate core micelles (CCCMs). We show that the predictions are qualitatively consistent with a wide variety of experimentally observed phenomena, even though the model does not yet account for the charges explicitly. For example, it successfully mimics the effect of salt on CCCMs. In the absence of salt CCCMs are far more stable than in excess salt, where the driving force for self-assembly is screened. The main limitations of the SCF model are related to the occurrence of soluble complexes, i.e., soluble, charged particles that coexist with the CCCM
Applicability of self-consistent mean-field theory
Within the constrained Hartree-Fock (CHF) theory, an analytic condition is
derived to estimate whether a concept of the self-consistent mean field is
realized or not in level repulsive region. The derived condition states that an
iterative calculation of CHF equation does not converge when the quantum
fluctuations coming from two-body residual interaction and quadrupole
deformation become larger than a single-particle energy difference between two
avoided crossing orbits. By means of the numerical calculation, it is shown
that the analytic condition works well for a realistic case.Comment: 11 pages, 8 figure
Self-consistent field theory of a lipid monolayer
We present a mean-field theory which is specifically designed to take care of the effects of backfolding in lipid monolayers. Agreement with experiments on DPPC is fair
Self-consistent field theory of polymer-ionic molecule complexation
A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C_(i)^(a)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for nBI are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtaine
Self Consistent Field Method for Planar phi^3 Theory
We continue and extend earlier work on the summation of planar graphs in
phi^3 field theory, based on a local action on the world sheet. The present
work employs a somewhat different version of the self consistent field
(meanfield) approximation compared to the previous work on the same subject.
Using this new approach, we are able to determine in general the asymptotic
forms of the solutions, and in the case of one solution, even its exact form.
This solution leads to formation of an unstable string, in agreement with the
previous work. We also investigate and clarify questions related to Lorentz
invariance and the renormalization of the solution.Comment: Latex, no other macros neede
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