Solvation dynamics, energy distribution and trapping of a light solute ion

In the theoretical treatments of the dynamics of solvation of a newly created ion in a dipolar solvent, the self-motion of the solute is usually ignored. Recently, it has been shown that for a light ion the translational motion of the ion can significantly enhance its own rate of solvation. Therefore, solvation itself may not be the rate determining step in the equilibration. Instead, the rate determining step is the search of the low energy configuration which serves to localize the light ion. In this article a microscopic calculation of the probability distribution of the interaction energy of the nascent charge with the dipolar solvent molecules is presented in order to address this problem of solute trapping. It is found that to a good approximation, this distribution is Gaussian and the second moment of this distribution is exactly equal to the half of its own solvation energy. It is shown that this is in excellent agreement with the simulation results that are available for the model Brownian dipolar lattice and for liquid acetonitrile. If the distortion of the solvent by the ion is negligible then the same relation gives the energy distribution for the solvated ion, with the average centered at the final equilibrium solvation energy. These results are expected to be useful in understanding various chemical processes in dipolar liquids. Another interesting outcome of the present study is a simple dynamic argument that supports Onsager's ''inverse snow-ball'' conjecture of solvation of a light ion. A simple derivation of the semi-phenomenological relation between the solvation time correlation function and the single particle orientation, reported recently by Maroncelli et al. (J. Phys. Chem. 97 (1993) 13), is also presented.

Some results and approaches for reconstruction conjectures

Tutte (1979) proved that the disconnected spanning subgraphs of a graph can be reconstructed from its vertex deck. This result is used to prove that if we can reconstruct a set of connected graphs from the shuffled edge deck (SED) then the vertex reconstruction conjecture is true. It is proved that a set of connected graphs can be reconstructed from the SED when all the graphs in the set are claw-free or all are P-4-free. Such a problem is also solved for a large subclass of the class of chordal graphs. This subclass contains maximal outerplanar graphs. Finally, two new conjectures, which imply the edge reconstruction conjecture, are presented. Conjecture 1 demands a construction of a stronger k-edge hypomorphism (to be defined later) from the edge hypomorphism. It is well known that the Nash-Williams' theorem applies to a variety of structures. To prove Conjecture 2, we need to incorporate more graph theoretic information in the Nash-Williams' theorem.

A model for heat transfer in a honey bee swarm

A swarm is a temporary structure formed when several thousand honey bees leave their hive and settle on some object such as the branch of a tree. They remain in this position until a suitable site for a new home is located by the scout bees. A continuum model based on heat conduction and heat generation is used to predict temperature profiles in swarms. Since internal convection is neglected, the model is applicable only at low values of the ambient temperature T-a. Guided by the experimental observations of Heinrich (1981a-c, J. Exp. Biol. 91, 25-55; Science 212, 565-566; Sci. Am. 244, 147-160), the analysis is carried out mainly for non-spherical swarms. The effective thermal conductivity is estimated using the data of Heinrich (1981a, J. Exp. Biol. 91, 25-55) for dead bees. For T-a = 5 and 9 degrees C, results based on a modified version of the heat generation function due to Southwick (1991, The Behaviour and Physiology of Bees, PP 28-47. C.A.B. International, London) are in reasonable agreement with measurements. Results obtained with the heat generation function of Myerscough (1993, J. Theor. Biol. 162, 381-393) are qualitatively similar to those obtained with Southwick's function, but the error is more in the former case. The results suggest that the bees near the periphery generate more heat than those near the core, in accord with the conjecture of Heinrich (1981c, Sci. Am. 244, 147-160). On the other hand, for T-a = 5 degrees C, the heat generation function of Omholt and Lonvik (1986, J. Theor. Biol. 120, 447-456) leads to a trivial steady state where the entire swarm is at the ambient temperature. Therefore an acceptable heat generation function must result in a steady state which is both non-trivial and stable with respect to small perturbations. Omholt and Lonvik's function satisfies the first requirement, but not the second. For T-a = 15 degrees C, there is a considerable difference between predicted and measured values, probably due to the neglect of internal convection in the model.

Chordal Bipartite Graphs with High Boxicity

The boxicity of a graph G is defined as the minimum integer k such that G is an intersection graph of axis-parallel k-dimensional boxes. Chordal bipartite graphs are bipartite graphs that do not contain an induced cycle of length greater than 4. It was conjectured by Otachi, Okamoto and Yamazaki that chordal bipartite graphs have boxicity at most 2. We disprove this conjecture by exhibiting an infinite family of chordal bipartite graphs that have unbounded boxicity.

Redistribution Mechanisms for Assignment of Heterogeneous Objects

There are p heterogeneous objects to be assigned to n competing agents (n > p) each with unit demand. It is required to design a Groves mechanism for this assignment problem satisfying weak budget balance, individual rationality, and minimizing the budget imbalance. This calls for designing an appropriate rebate function. When the objects are identical, this problem has been solved which we refer as WCO mechanism. We measure the performance of such mechanisms by the redistribution index. We first prove an impossibility theorem which rules out linear rebate functions with non-zero redistribution index in heterogeneous object assignment. Motivated by this theorem,we explore two approaches to get around this impossibility. In the first approach, we show that linear rebate functions with non-zero redistribution index are possible when the valuations for the objects have a certain type of relationship and we design a mechanism with linear rebate function that is worst case optimal. In the second approach, we show that rebate functions with non-zero efficiency are possible if linearity is relaxed. We extend the rebate functions of the WCO mechanism to heterogeneous objects assignment and conjecture them to be worst case optimal.

Role of PbO in lithium ion transport in Li2O-PbO-B2O3 glasses

Abstract: A wide range of compositions of grasses in the ternary Li2O-PbO-B2O3 glass system was prepared, and de and ac conductivity measurements were carried out on these glasses. The presence of lead leads to a decrease in de conductivities and an increase in the activation energies. This is likely to be due to the increase of the partial charges on the oxygen atoms and to the presence of the lone pair on the Pb atom; both of these factors impede lithium ion motion. The ac conductivity and dielectric behavior of these glasses support such a conjecture. (C) 2000 Elsevier Science Ltd.

Acyclic Edge-Coloring of Planar Graphs

A proper edge-coloring with the property that every cycle contains edges of at least three distinct colors is called an acyclic edge-coloring. The acyclic chromatic index of a graph G, denoted. chi'(alpha)(G), is the minimum k such that G admits an acyclic edge-coloring with k colors. We conjecture that if G is planar and Delta(G) is large enough, then chi'(alpha) (G) = Delta (G). We settle this conjecture for planar graphs with girth at least 5. We also show that chi'(alpha) (G) <= Delta (G) + 12 for all planar G, which improves a previous result by Fiedorowicz, Haluszczak, and Narayan Inform. Process. Lett., 108 (2008), pp. 412-417].

Confinement-deconfinement transition and spin correlations in a generalized Kitaev model

We present a spin model, namely, the Kitaev model augmented by a loop term and perturbed by an Ising Hamiltonian, and show that it exhibits both confinement-deconfinement transitions from spin liquid to antiferromagnetic/spin-chain/ferromagnetic phases and topological quantum phase transitions between gapped and gapless spin-liquid phases. We develop a fermionic resonating-valence-bonds (RVB) mean-field theory to chart out the phase diagram of the model and estimate the stability of its spin-liquid phases, which might be relevant for attempts to realize the model in optical lattices and other spin systems. We present an analytical mean-field theory to study the confinement-deconfinement transition for large coefficient of the loop term and show that this transition is first order within such mean-field analysis in this limit. We also conjecture that in some other regimes, the confinement-deconfinement transitions in the model, predicted to be first order within the mean-field theory, may become second order via a defect condensation mechanism. Finally, we present a general classification of the perturbations to the Kitaev model on the basis of their effect on it's spin correlation functions and derive a necessary and sufficient condition, within the regime of validity of perturbation theory, for the spin correlators to exhibit a long-ranged power-law behavior in the presence of such perturbations. Our results reproduce those of Tikhonov et al. [Phys. Rev. Lett. 106, 067203 (2011)] as a special case.

Acyclic edge coloring of 2-degenerate graphs

An acyclic edge coloring of a graph is a proper edge coloring such that there are no bichromatic cycles. The acyclic chromatic index of a graph is the minimum number k such that there is an acyclic edge coloring using k colors and is denoted by a'(G). A graph is called 2-degenerate if any of its induced subgraph has a vertex of degree at most 2. The class of 2-degenerate graphs properly contains seriesparallel graphs, outerplanar graphs, non - regular subcubic graphs, planar graphs of girth at least 6 and circle graphs of girth at least 5 as subclasses. It was conjectured by Alon, Sudakov and Zaks (and much earlier by Fiamcik) that a'(G)<=Delta + 2, where Delta = Delta(G) denotes the maximum degree of the graph. We prove the conjecture for 2-degenerate graphs. In fact we prove a stronger bound: we prove that if G is a 2-degenerate graph with maximum degree ?, then a'(G)<=Delta + 1. (C) 2010 Wiley Periodicals, Inc. J Graph Theory 68:1-27, 2011

Rainbow Connection Number and Connectivity

The rainbow connection number, rc(G), of a connected graph G is the minimum number of colors needed to color its edges, so that every pair of vertices is connected by at least one path in which no two edges are colored the same. Our main result is that rc(G) <= inverted right perpendicularn/2inverted left perpendicular for any 2-connected graph with at least three vertices. We conjecture that rc(G) <= n/kappa + C for a kappa-connected graph G of order n, where C is a constant, and prove the conjecture for certain classes of graphs. We also prove that rc(G) < (2 + epsilon)n/kappa + 23/epsilon(2) for any epsilon > 0.

Boxicity and Poset Dimension

Let G be a simple, undirected, finite graph with vertex set V (G) and edge set E(G). A k-dimensional box is a Cartesian product of closed intervals [a(1), b(1)] x [a(2), b(2)] x ... x [a(k), b(k)]. The boxicity of G, box(G), is the minimum integer k such that G can be represented as the intersection graph of k-dimensional boxes; i.e., each vertex is mapped to a k-dimensional box and two vertices are adjacent in G if and only if their corresponding boxes intersect. Let P = (S, P) be a poset, where S is the ground set and P is a reflexive, antisymmetric and transitive binary relation on S. The dimension of P, dim(P), is the minimum integer t such that P can be expressed as the intersection of t total orders. Let G(P) be the underlying comparability graph of P; i.e., S is the vertex set and two vertices are adjacent if and only if they are comparable in P. It is a well-known fact that posets with the same underlying comparability graph have the same dimension. The first result of this paper links the dimension of a poset to the boxicity of its underlying comparability graph. In particular, we show that for any poset P, box(G(P))/(chi(G(P)) - 1) <= dim(P) <= 2box(G(P)), where chi(G(P)) is the chromatic number of G(P) and chi(G(P)) not equal 1. It immediately follows that if P is a height-2 poset, then box(G(P)) <= dim(P) <= 2box(G(P)) since the underlying comparability graph of a height-2 poset is a bipartite graph. The second result of the paper relates the boxicity of a graph G with a natural partial order associated with the extended double cover of G, denoted as G(c): Note that G(c) is a bipartite graph with partite sets A and B which are copies of V (G) such that, corresponding to every u is an element of V (G), there are two vertices u(A) is an element of A and u(B) is an element of B and {u(A), v(B)} is an edge in G(c) if and only if either u = v or u is adjacent to v in G. Let P(c) be the natural height-2 poset associated with G(c) by making A the set of minimal elements and B the set of maximal elements. We show that box(G)/2 <= dim(P(c)) <= 2box(G) + 4. These results have some immediate and significant consequences. The upper bound dim(P) <= 2box(G(P)) allows us to derive hitherto unknown upper bounds for poset dimension such as dim(P) = 2 tree width (G(P)) + 4, since boxicity of any graph is known to be at most its tree width + 2. In the other direction, using the already known bounds for partial order dimension we get the following: (1) The boxicity of any graph with maximum degree Delta is O(Delta log(2) Delta), which is an improvement over the best-known upper bound of Delta(2) + 2. (2) There exist graphs with boxicity Omega(Delta log Delta). This disproves a conjecture that the boxicity of a graph is O(Delta). (3) There exists no polynomial-time algorithm to approximate the boxicity of a bipartite graph on n vertices with a factor of O(n(0.5-is an element of)) for any is an element of > 0 unless NP = ZPP.

Crystal growth and nonlinear optical properties of sodium D-isoascorbate monohydrate

Optical quality single crystals of sodium D-isoascorbate monohydrate were grown by a slow cooling technique. The crystal possesses a bulky prismatic morphology. Thermal analyses indicate that the crystals are stable up to 125 degrees C. The optical transmission window ranges from 307 nm to 1450 nm. The principal refractive indices have been measured employing Brewster's angle method. The crystallographic and the principal dielectric axes coincide with each other such that a lies along Z, b along X and c along Y. The optic axis is oriented 58 degrees (at 532 nm) to the crystallographic a axis in the XZ plane and the crystal is negative biaxial. Type 1 and type 2 phase matching curves are generated and experimentally verified. No polarization dependence of the light absorption was observed confirming the validity of Kleinman's symmetry conjecture, leading to a single nonvanishing nonlinear tensor component. According to Hobden's classification the crystal belongs to class 3. The crystal also exhibits second order noncollinear conic sections. The single shot and multiple shot surface laser damage thresholds are determined to be 32.7 GW cm(-2) and 6.5 GW cm(-2) respectively for 1064 nm radiation.

On stellated spheres and a tightness criterion for combinatorial manifolds

We introduce k-stellated spheres and consider the class W-k(d) of triangulated d-manifolds, all of whose vertex links are k-stellated, and its subclass W-k*; (d), consisting of the (k + 1)-neighbourly members of W-k(d). We introduce the mu-vector of any simplicial complex and show that, in the case of 2-neighbourly simplicial complexes, the mu-vector dominates the vector of Betti numbers componentwise; the two vectors are equal precisely for tight simplicial complexes. We are able to estimate/compute certain alternating sums of the components of the mu-vector of any 2-neighbourly member of W-k(d) for d >= 2k. As a consequence of this theory, we prove a lower bound theorem for such triangulated manifolds, and we determine the integral homology type of members of W-k*(d) for d >= 2k + 2. As another application, we prove that, when d not equal 2k + 1, all members of W-k*(d) are tight. We also characterize the tight members of W-k*(2k + 1) in terms of their kth Betti numbers. These results more or less answer a recent question of Effenberger, and also provide a uniform and conceptual tightness proof for all except two of the known tight triangulated manifolds. We also prove a lower bound theorem for homology manifolds in which the members of W-1(d) provide the equality case. This generalizes a result (the d = 4 case) due to Walkup and Kuhnel. As a consequence, it is shown that every tight member of W-1 (d) is strongly minimal, thus providing substantial evidence in favour of a conjecture of Kuhnel and Lutz asserting that tight homology manifolds should be strongly minimal. (C) 2013 Elsevier Ltd. All rights reserved.

Fast-Decodable MIDO Codes With Large Coding Gain

In this paper, a new method is proposed to obtain full-diversity, rate-2 (rate of two complex symbols per channel use) space-time block codes (STBCs) that are full-rate for multiple input double output (MIDO) systems. Using this method, rate-2 STBCs for 4 x 2, 6 x 2, 8 x 2, and 12 x 2 systems are constructed and these STBCs are fast ML-decodable, have large coding gains, and STBC-schemes consisting of these STBCs have a non-vanishing determinant (NVD) so that they are DMT-optimal for their respective MIDO systems. It is also shown that the Srinath-Rajan code for the 4 x 2 system, which has the lowest ML-decoding complexity among known rate-2 STBCs for the 4x2 MIDO system with a large coding gain for 4-/16-QAM, has the same algebraic structure as the STBC constructed in this paper for the 4 x 2 system. This also settles in positive a previous conjecture that the STBC-scheme that is based on the Srinath-Rajan code has the NVD property and hence is DMT-optimal for the 4 x 2 system.

Universal power law in crossover from integrability to quantum chaos

We study models of interacting fermions in one dimension to investigate the crossover from integrability to nonintegrability, i.e., quantum chaos, as a function of system size. Using exact diagonalization of finite-sized systems, we study this crossover by obtaining the energy level statistics and Drude weight associated with transport. Our results reinforce the idea that for system size L -> infinity nonintegrability sets in for an arbitrarily small integrability-breaking perturbation. The crossover value of the perturbation scales as a power law similar to L-eta when the integrable system is gapless. The exponent eta approximate to 3 appears to be robust to microscopic details and the precise form of the perturbation. We conjecture that the exponent in the power law is characteristic of the random matrix ensemble describing the nonintegrable system. For systems with a gap, the crossover scaling appears to be faster than a power law.