Glassy correlations and microstructures in randomly crosslinked homopolymer blends

We consider a microscopic model of a polymer blend that is prone to phase separation. Permanent crosslinks are introduced between randomly chosen pairs of monomers, drawn from the Deam-Edwards distribution. Thereby, not only density but also concentration fluctuations of the melt are quenched-in in the gel state, which emerges upon sufficient crosslinking. We derive a Landau expansion in terms of the order parameters for gelation and phase separation, and analyze it on the mean-field level, including Gaussian fluctuations. The mixed gel is characterized by thermal as well as time-persistent (glassy) concentration fluctuations. Whereas the former are independent of the preparation state, the latter reflect the concentration fluctuations at the instant of crosslinking, provided the mesh size is smaller than the correlation length of phase separation. The mixed gel becomes unstable to microphase separation upon lowering the temperature in the gel phase. Whereas the length scale of microphase separation is given by the mesh size, at least close to the transition, the emergent microstructure depends on the composition and compressibility of the melt. Hexagonal structures, as well as lamellae or random structures with a unique wavelength, can be energetically favorable.Comment: 19 pages, 10 figures. Submitted to the Journal of Chemical Physics (http://jcp.aip.org

Eccentric connectivity index

The eccentric connectivity index $\xi^c$ is a novel distance--based molecular structure descriptor that was recently used for mathematical modeling of biological activities of diverse nature. It is defined as $\xi^c (G) = \sum_{v \in V (G)} deg (v) \cdot \epsilon (v)$\,, where $deg (v)$ and $\epsilon (v)$ denote the vertex degree and eccentricity of $v$\,, respectively. We survey some mathematical properties of this index and furthermore support the use of eccentric connectivity index as topological structure descriptor. We present the extremal trees and unicyclic graphs with maximum and minimum eccentric connectivity index subject to the certain graph constraints. Sharp lower and asymptotic upper bound for all graphs are given and various connections with other important graph invariants are established. In addition, we present explicit formulae for the values of eccentric connectivity index for several families of composite graphs and designed a linear algorithm for calculating the eccentric connectivity index of trees. Some open problems and related indices for further study are also listed.Comment: 25 pages, 5 figure

Algorithms for Computing Wiener Indices of Acyclic and Unicyclic Graphs

Let $G=(V(G),E(G))$ be a molecular graph, where $V(G)$ and $E(G)$ are the sets of vertices (atoms) and edges (bonds). A topological index of a molecular graph is a numerical quantity which helps to predict the chemical/physical properties of the molecules. The Wiener, Wiener polarity and the terminal Wiener indices are the distance based topological indices. In this paper, we described a linear time algorithm {\bf(LTA)} that computes the Wiener index for acyclic graphs and extended this algorithm for unicyclic graphs. The same algorithms are modified to compute the terminal Wiener index and the Wiener polarity index. All these algorithms compute the indices in time $O(n)$

The hyper-Wiener index of the generalized hierarchical product of graphs

AbstractThe hyper Wiener index of the connected graph G is WW(G)=12∑{u,v}⊆V(G)(d(u,v)+d(u,v)2), where d(u,v) is the distance between the vertices u and v of G. In this paper we compute the hyper-Wiener index of the generalized hierarchical product of two graphs and give some applications of this operation

Embeddability of open-ended carbon nanotubes in hypercubes

AbstractA graph that can be isometrically embedded into a hypercube is called a partial cube. An open-ended carbon nanotube is a part of hexagonal tessellation of a cylinder. In this article we determine all open-ended carbon nanotubes which are partial cubes