Compatible Hamilton cycles in random graphs

A graph is Hamiltonian if it contains a cycle passing through every vertex. One of the cornerstone results in the theory of random graphs asserts that for edge probability , the random graph G(n, p) is asymptotically almost surely Hamiltonian. We obtain the following strengthening of this result. Given a graph , an incompatibility system over G is a family where for every , the set F_v is a set of unordered pairs . An incompatibility system is Δ‐bounded if for every vertex v and an edge e incident to v, there are at most Δ pairs in F_v containing e. We say that a cycle C in G is compatible with if every pair of incident edges of C satisfies . This notion is partly motivated by a concept of transition systems defined by Kotzig in 1968, and can be used as a quantitative measure of robustness of graph properties. We prove that there is a constant such that the random graph with is asymptotically almost surely such that for any μnp‐bounded incompatibility system over G, there is a Hamilton cycle in G compatible with . We also prove that for larger edge probabilities , the parameter μ can be taken to be any constant smaller than . These results imply in particular that typically in G(n, p) for , for any edge‐coloring in which each color appears at most μnp times at each vertex, there exists a properly colored Hamilton cycle. Furthermore, our proof can be easily modified to show that for any edge‐coloring of such a random graph in which each color appears on at most μnp edges, there exists a Hamilton cycle in which all edges have distinct colors (i.e., a rainbow Hamilton cycle). © 2016 Wiley Periodicals, Inc. Random Struct. Alg., 49, 533–557, 2016     

Metal Coordination Sphere Deformation Induced Highly Stokes-Shifted,Ultra Broadband Emission in 2D Hybrid Lead-Bromide Perovskites and Investigation of Its Origin

Published studies of layered (2D) (100)-oriented hybrid lead-bromide perovskites evidence a correlation between increased inter-octahedral (Pb-Br-Pb) distortions and the appearance of broadband white light emission. However, the impact of distortions within their constituent [PbBr₆]⁴⁻ octahedra has yet to be assessed. Herein, we report two new (100)-oriented 2D Pb-Br perovskites, whose structures display unusually high intra-octahedral distortions, whilst retaining minimal inter-octahedral distortions. Using a combination of temperature-dependent, power-dependent and time-resolved photoluminescence spectroscopic measurements, we show that increased intra-octahedral distortion induces exciton localization processes and leads to formation of multiple photoinduced emissive colour centres. Ultimately, this leads to highly Stokes-shifted, ultrabroad white light emission at room temperature.     

Large almost monochromatic subsets in hypergraphs

We show that for all ℓ and ε > 0 there is a constant c = c(ℓ, ε) > 0 such that every ℓ-coloring of the triples of an N-element set contains a subset S of size $ c\sqrt {\log N} $ c\sqrt {\log N} such that at least 1 − ε fraction of the triples of S have the same color. This result is tight up to the constant c and answers an open question of Erdős and Hajnal from 1989 on discrepancy in hypergraphs. For ℓ ≥ 4 colors, it is known that there is an ℓ-coloring of the triples of an N-element set whose largest monochromatic subset has cardinality only Θ(log log N). Thus, our result demonstrates that the maximum almost monochromatic subset that an ℓ-coloring of the triples must contain is much larger than the corresponding monochromatic subset. This is in striking contrast with graphs, where these two quantities have the same order of magnitude. To prove our result, we obtain a new upper bound on the ℓ-color Ramsey numbers of complete multipartite 3-uniform hypergraphs, which answers another open question of Erdős and Hajnal.     

Mechanical model for staggered bio-structure

A generic mechanical model for bio-composites, including stiff platelets arranged in a staggered order inside a homogeneous soft matrix, is proposed. Equations are formulated in terms of displacements and are characterized by a set of non-dimensional parameters. The displacements, stress fields and effective modulus of the composite are formulated. Two analytical models are proposed, one which includes the shear deformations along the entire medium and another simplified model, which is applicable to a slender geometry and yields a compact expression for the effective modulus. The results from the models are validated by numerical finite element simulations and found to be compatible with each other for a wide range of geometrical and material properties. Finally, the models are solved for two bio-structures, nacre and a collagen fibril, and their solutions are discussed.     

Vibrational spectra of α-glucose, β-glucose, and sucrose: anharmonic calculations and experiment

The anharmonic vibrational spectra of α-D-glucose, β-D-glucose, and sucrose are computed by the vibrational self-consistent field (VSCF) method, using potential energy surfaces from electronic structure theory, for the lowest energy conformers that correspond to the gas phase and to the crystalline phase, respectively. The results are compared with ultraviolet-infrared (UV-IR) spectra of phenyl β-D-glucopyranoside in a molecular beam, with literature results for sugars in matrices and with new experimental data for the crystalline state. Car-Parrinello dynamics simulations are also used to study temperature effects on the spectra of α-D-glucose and β-D-glucose and to predict their vibrational spectra at 50, 150, and 300 K. The effects of temperature on the spectral features are analyzed and compared with results of the VSCF calculations conducted at 0 K. The main results include: (i) new potential surfaces, constructed from Hartree-Fock, adjusted to fit harmonic frequencies from M?ller-Plesset (MP2) calculations, that give very good agreement with gas phase, matrix, and solid state spectra; (ii) computed infrared spectra of the crystalline solid of α-glucose, which are substantially improved by including mimic groups that represent the effect of the solid environment on the sugar; and (iii) identification of a small number of combination-mode transitions, which are predicted to be strong enough for experimental observation. The results are used to assess the role of anharmonic effects in the spectra of the sugars in isolation and in the solid state and to discuss the spectroscopic accuracy of potentials from different electronic structure methods.     

Chromatic number, clique subdivisions, and the conjectures of Hajós and Erdős-Fajtlowicz

For a graph G, let χ(G) denote its chromatic number and σ(G) denote the order of the largest clique subdivision in G. Let H(n) be the maximum of χ(G)=σ(G) over all n-vertex graphs G. A famous conjecture of Hajós from 1961 states that σ(G) ≥ χ(G) for every graph G. That is, H(n)≤1 for all positive integers n. This conjecture was disproved by Catlin in 1979. Erd?s and Fajtlowicz further showed by considering a random graph that H(n)≥cn ^1/2/logn for some absolute constant c>0. In 1981 they conjectured that this bound is tight up to a constant factor in that there is some absolute constant C such that χ(G)=σ(G) ≤ Cn ^1/2/logn for all n-vertex graphs G. In this paper we prove the Erd?s-Fajtlowicz conjecture. The main ingredient in our proof, which might be of independent interest, is an estimate on the order of the largest clique subdivision which one can find in every graph on n vertices with independence number α.     

Beyond nC60: strategies for identification of transformation products of fullerene oxidation in aquatic and biological samples

Owing to their exceptional properties and versatility, fullerenes are in widespread use for numerous applications. Increased production and use of fullerenes will inevitably result in accelerated environmental release. However, study of the occurrence, fate, and transport of fullerenes in the environment is complicated because a variety of surface modifications can occur as a result of either intentional functionalization or natural processes. To gain a better understanding of the effect and risk of fullerenes on environmental health, it is necessary to acquire reliable data on the parent compounds and their congeners. Whereas currently established quantification methods generally focus on analysis of unmodified fullerenes, we discuss in this review the occurrence and analysis of oxidized fullerene congeners (i.e., their corresponding epoxides and polyhydroxylated derivatives) in the environment and in biological specimens. We present possible strategies for detection and quantification of parent nanomaterials and their various derivatives.