On-line arbitrarily vertex decomposable trees

A tree T is arbitrarily vertex decomposable if for any sequence τ of positive integers adding up to the order of T there is a sequence of vertex-disjoint subtrees of T whose orders are given by τ. An on-line version of the problem of characterizing arbitrarily vertex decomposable trees is completely solved here.     

On the Neighbour-Distinguishing Index of a Graph

A proper edge colouring of a graph G is neighbour-distinguishing provided that it distinguishes adjacent vertices by sets of colours of their incident edges. It is proved that for any planar bipartite graph G with Δ(G)≥12 there is a neighbour-distinguishing edge colouring of G using at most Δ(G)+1 colours. Colourings distinguishing pairs of vertices that satisfy other requirements are also considered.     

New pi-extended water-soluble squaraines as singlet oxygen generators

[graph: see text] Condensation of squaric acid with a number of differently substituted 2-pyrrolyl derivatives afforded three new classes of squaraines. Their sharp and intense absorption bands in the biological window (700-900 nm), inherent singlet oxygen generation capabilities, together with proper functionalization allowing good water solubility make them suitable candidates as new non-porphyrinic singlet oxygen photosensitizers for photodynamic therapy (PDT).     

Two-level structured self-adaptive surfaces with reversibly tunable properties

We report a route to fabricate two-level structured self-adaptive surfaces (SAS) of polymer materials. The first level of structure is built by a rough polymer film that consists of needlelike structures of micrometer size. The second level of structure is formed by the nanoscopic self-assembled domains of a demixed polymer brush irreversibly grafted onto the needles. By exposing the surface to solvents that are selective to one of the components of the brush, we reversibly tune the surface properties. The large-scale surface structure amplifies the response and enables us to control wettability, adhesion, and chemical composition of the surface over a wide range.     

Linear and nonlinear substructured Restricted Additive Schwarz iterations and preconditioning

Iterative substructuring Domain Decomposition (DD) methods have been extensively studied, and they are usually associated with nonoverlapping decompositions. It is less known that classical overlapping DD methods can also be formulated in substructured form, i.e., as iterative methods acting on variables defined exclusively on the interfaces of the overlapping domain decomposition. We call such formulations substructured domain decomposition methods. We introduce here a substructured version of Restricted Additive Schwarz (RAS) which we call SRAS. We show that RAS and SRAS are equivalent when used as iterative solvers, as they produce the same iterates, while they are substantially different when used as preconditioners for GMRES. We link the volume and substructured Krylov spaces and show that the iterates are different by deriving the least squares problems solved at each GMRES iteration. When used as iterative solvers, SRAS presents computational advantages over RAS, as it avoids computations with matrices and vectors at the volume level. When used as preconditioners, SRAS has the further advantage of allowing GMRES to store smaller vectors and perform orthogonalization in a lower dimensional space. We then consider nonlinear problems, and we introduce SRASPEN (Substructured Restricted Additive Schwarz Preconditioned Exact Newton), where SRAS is used as a preconditioner for Newton’s method. In contrast to the linear case, we prove that Newton’s method applied to the preconditioned volume and substructured formulation produces the same iterates in the nonlinear case. Next, we introduce two-level versions of nonlinear SRAS and SRASPEN. Finally, we validate our theoretical results with numerical experiments.

     

Interaction between zigzag single-wall carbon nanotubes and polymers: a density-functional study

Density-functional all-electrons calculations within local-density approximation show that the two isoelectronic polymers poly(para-phenylene) and poly(para-borazylene) weakly interact with zigzag single-walled carbon nanotubes. The analysis of the electronic properties of the joint systems, both with the polymer inside and outside the nanotubes, reveals a physisorption process with small changes in band structures and densities of states with respect to the constituents. We evaluate the potential barrier arising between polymers and nanotubes. Finally, we remark a generic selectivity of poly(para-phenylene) with respect to the electronic behavior of nanotubes, leading to a change in the density of states of metallic tubules.     

Site-specific ligation of anthracene-1,8-dicarboxylates to an Mn12 core: a route to the controlled functionalisation of single-molecule magnets

A novel single-molecule magnet of the Mn12 family, [Mn12O12(O2CC6H5)8(L)4(H2O)4].8CH2Cl2, has been synthesised by site-specific ligand exchange using a tailor-made dicarboxylate (L2-), which leads to selective occupation of axial binding sites.