Computer simulation studies of aggregates of associating polymers: Influence of low-molecular-weight additives solubilizing the aggregates

The structure of aggregates in solutions of chain molecules with associating groups at one of the ends is studied by Monte Carlo computer simulations using the bond fluctuation model. The main attention is paid to the influence of additives of low-molecular-weight solvent solubilizing the aggregates. It is shown that upon the addition of solvent the aggregates adopt a three-layer structure with the ‘lake’ of the solvent molecules in the central region surrounded by the layer of associating end-groups of polymer chains, which in turn is surrounded by the outer corona formed by the chain tails. The equilibrium form of the aggregates becomes close to that of a droplet of low-molecular-weight liquids. The regimes are found when the addition of the low-molecular-weight solvent stabilizes the multiplets and even induces the aggregate formation.     

On the lowest electronic states of the C2F radical

The adiabatic energy surfaces of the lowest three electronic states [²(²A′ and ²A′)] and ²Σ⁺[²A′] of the C₂F radical were investigated by the Hartree-Fock multiconfiguration self-consistent field (HF—MCSCF) ab initio method using a large set of atomic natural orbitals (ANO) and an extended configuration space, and the results were shown to be in agreement with the predictions of valence theory for this radical. The electronic ground state was found to have a bent equilibrium structure, hence contradicting the Walsh rule which predicts for the isoelectronic molecules a ² linear state. The three states were found to be nearly degenerate and the potential energy surfaces of the two lowest electronic states exhibit an avoided crossing at an energy ∼2000 cm⁻¹ above the ground-state minimum, lower than the highest vibrational fundamental. The strong adiabatic interaction which is responsible for the ordering of the electronic states and their equilibrium geometry involves not only the bending coordinate as normally found for Renner-Teller pairs of states, but also the C—C stretching coordinate, due to the near degeneracy of the ²Σ⁺ and the ² lowest electronic states at linear geometries. © 1996 John Wiley & Sons, Inc.     

Liftings of graded quasi-Hopf algebras with radical of prime codimension

Let p be a prime, and let RG(p) denote the set of equivalence classes of radically graded finite dimensional quasi-Hopf algebras over C, whose radical has codimension p. The purpose of this paper is to classify finite dimensional quasi-Hopf algebras A whose radical is a quasi-Hopf ideal and has codimension p; that is, A with gr(A) in RG(p), where gr(A) is the associated graded algebra taken with respect to the radical filtration on A. The main result of this paper is the following theorem: Let A be a finite dimensional quasi-Hopf algebra whose radical is a quasi-Hopf ideal of prime codimension p. Then either A is twist equivalent to a Hopf algebra, or it is twist equivalent to H(2), H_±(p), A(q), or H(32), constructed in [5] and [8]. Note that any finite tensor category whose simple objects are invertible and form a group of order p under tensor is the representation category of a quasi-Hopf algebra A as above. Thus this paper provides a classification of such categories.     

A weak discrete maximum principle for hp-FEM

In this paper, we prove a new discrete maximum principle (DMP) for the one-dimensional Poisson equation discretized by the hp-FEM. While the DMP for piecewise-linear elements is a classical result from the 1970s, no extensions to hp-FEM are available to the present day. Due to a negative result by Höhn and Mittelmann from 1981, related to quadratic Lagrange elements, it was long assumed that higher-order finite elements do not satisfy discrete maximum principles. In this paper we explain why it is not possible to make a straightforward extension of the classical DMP to the higher-order case, and we propose stronger assumptions on the right-hand side under which an extension is possible.     

Smoothness of generalized solutions for higher-order elliptic equations with nonlocal boundary conditions

The smoothness of generalized solutions for higher-order elliptic equations with nonlocal boundary conditions is studied in plane domains. Necessary and sufficient conditions upon the right-hand side of the problem and nonlocal operators under which the generalized solutions possess an appropriate smoothness are established.