Analyzing Ru(III)-dmso and Ru(III)-dms motifs in compounds used in the synthesis of the antimetastatic agents

The chemistry of Ru(III) complexes containing dmso as a ligand has become an interesting area in the cancer treatment field. Because of this, structural knowledge and chemistry of the moiety Ru(III)-dmso have become important to cancer research. The crystal structures of the compounds mer-[RuCl(3)(dms)(3)] (1) and mer-[RuCl(3)(dms)(2)(dmso)]:mer-[RuCl(3)(dms)(3)] (2) were determined by X-ray crystallography and a speciation of the presence of intramolecular hydrogen bond in these structures has been studied. Compound (1) crystallizes in the orthorhombic space group, Pna2(1); a = 16.591(8) angstrom, b = 8.724(2) angstrom. c = 10.547(3) angstrom; Z = 12 and (2) crystallizes in the space group, P2(1)/C: a = 11.9930(2) angstrom, b = 7.9390(2) angstrom, c = 15.8700(3) angstrom, beta = 93.266(1)degrees, Z = 2. From the X-ray structures solved in this work, were possible to suggest an interpretation for the broad lines observed in the EPR spectra of the Ru(III) compounds explored here. Also, the exchange interactions detected by EPR spectroscopy in solid state and in solution, confirm the presence of van der Waals interactions such as C-H center dot center dot center dot Cl in the compounds (1), (2) and (3). The use of techniques such as IR, UV-vis, (1)H NMR and EPR Spectroscopy and Cyclic Voltammetry were applied in this work to analyze the behavior of these metallocompounds. (c) 2008 Elsevier B.V. All rights reserved.

Indecomposable and noncrossed product division algebras over function fields of smooth p-adic curves

We construct indecomposable and noncrossed product division algebras over function fields of connected smooth curves X over Z(p). This is done by defining an index preserving morphism s: Br(<(K(X))over cap>)` --> Br(K(X))` which splits res : Br(K (X)) --> Br(<(K(X))over cap>), where <(K(X))over cap> is the completion of K (X) at the special fiber, and using it to lift indecomposable and noncrossed product division algebras over <(K(X))over cap>. (C) 2010 Elsevier Inc. All rights reserved.

Existence of secondary bifurcations or isolas for PDEs

In this paper, we introduce a method to conclude about the existence of secondary bifurcations or isolas of steady state solutions for parameter dependent nonlinear partial differential equations. The technique combines the Global Bifurcation Theorem, knowledge about the non-existence of nontrivial steady state solutions at the zero parameter value and explicit information about the coexistence of multiple nontrivial steady states at a positive parameter value. We apply the method to the two-dimensional Swift-Hohenberg equation. (C) 2011 Elsevier Ltd. All rights reserved.

A new scale-invariant ratio and finite-size scaling for the stochastic susceptible-infected-recovered model

The critical behavior of the stochastic susceptible-infected-recovered model on a square lattice is obtained by numerical simulations and finite-size scaling. The order parameter as well as the distribution in the number of recovered individuals is determined as a function of the infection rate for several values of the system size. The analysis around criticality is obtained by exploring the close relationship between the present model and standard percolation theory. The quantity UP, equal to the ratio U between the second moment and the squared first moment of the size distribution multiplied by the order parameter P, is shown to have, for a square system, a universal value 1.0167(1) that is the same for site and bond percolation, confirming further that the SIR model is also in the percolation class.

Spin-polarization effects in homogeneous and non-homogeneous diluted magnetic semiconductor heterostructures

Spin polarization is a key characteristic in developing spintronic devices. Diluted magnetic heterostructures (DMH), where subsequent layers of conventional and diluted magnetic semiconductors (DMS) are alternate, are one of the possible ways to obtain it. Si being the basis of modern electronics, Si or other group-IV DMH can be used to build spintronic devices directly integrated with conventional ones. In this work we study the physical properties and the spin-polarization effects of p-type DMH based in group-IV semiconductors (Si, Ge, SiGe, and SiC), by performing self-consistent (k) over right arrow . (p) over right arrow calculations in the local spin density approximation. We show that high spin polarization can be maintained in these structures below certain values of the carrier concentrations. Full spin polarization is attained in the low carrier concentration regime for carrier concentrations in the DMS layer up to similar to 2.0 x 10(19) cm(-3) for Si and up to similar to 6.0 x 10(19) cm(-3) for SiC. Partial, but still important spin polarization can be achieved for all studied group-IV DMH, with the exception of Ge for carrier concentrations up to 6.0 x 10(19) cm(-3). The role played by the effective masses and the energy splitting of the spin-orbit split-off hole bands is also discussed throughout the paper.

Weak hypergraph regularity and linear hypergraphs

We consider conditions which allow the embedding of linear hypergraphs of fixed size. In particular, we prove that any k-uniform hypergraph H of positive uniform density contains all linear k-uniform hypergraphs of a given size. More precisely, we show that for all integers l >= k >= 2 and every d > 0 there exists Q > 0 for which the following holds: if His a sufficiently large k-uniform hypergraph with the property that the density of H induced on every vertex subset of size on is at least d, then H contains every linear k-uniform hypergraph F with l vertices. The main ingredient in the proof of this result is a counting lemma for linear hypergraphs, which establishes that the straightforward extension of graph epsilon-regularity to hypergraphs suffices for counting linear hypergraphs. We also consider some related problems. (C) 2009 Elsevier Inc. All rights reserved.

Sparse partition universal graphs for graphs of bounded degree

In 1983, Chvatal, Trotter and the two senior authors proved that for any Delta there exists a constant B such that, for any n, any 2-colouring of the edges of the complete graph K(N) with N >= Bn vertices yields a monochromatic copy of any graph H that has n vertices and maximum degree Delta. We prove that the complete graph may be replaced by a sparser graph G that has N vertices and O(N(2-1/Delta)log(1/Delta)N) edges, with N = [B`n] for some constant B` that depends only on Delta. Consequently, the so-called size-Ramsey number of any H with n vertices and maximum degree Delta is O(n(2-1/Delta)log(1/Delta)n) Our approach is based on random graphs; in fact, we show that the classical Erdos-Renyi random graph with the numerical parameters above satisfies a stronger partition property with high probability, namely, that any 2-colouring of its edges contains a monochromatic universal graph for the class of graphs on n vertices and maximum degree Delta. The main tool in our proof is the regularity method, adapted to a suitable sparse setting. The novel ingredient developed here is an embedding strategy that allows one to embed bounded degree graphs of linear order in certain pseudorandom graphs. Crucial to our proof is the fact that regularity is typically inherited at a scale that is much finer than the scale at which it is assumed. (C) 2011 Elsevier Inc. All rights reserved.

Efficient solutions to robust, semi-implicit discretizations of the immersed boundary method

The immersed boundary method is a versatile tool for the investigation of flow-structure interaction. In a large number of applications, the immersed boundaries or structures are very stiff and strong tangential forces on these interfaces induce a well-known, severe time-step restriction for explicit discretizations. This excessive stability constraint can be removed with fully implicit or suitable semi-implicit schemes but at a seemingly prohibitive computational cost. While economical alternatives have been proposed recently for some special cases, there is a practical need for a computationally efficient approach that can be applied more broadly. In this context, we revisit a robust semi-implicit discretization introduced by Peskin in the late 1970s which has received renewed attention recently. This discretization, in which the spreading and interpolation operators are lagged. leads to a linear system of equations for the inter-face configuration at the future time, when the interfacial force is linear. However, this linear system is large and dense and thus it is challenging to streamline its solution. Moreover, while the same linear system or one of similar structure could potentially be used in Newton-type iterations, nonlinear and highly stiff immersed structures pose additional challenges to iterative methods. In this work, we address these problems and propose cost-effective computational strategies for solving Peskin`s lagged-operators type of discretization. We do this by first constructing a sufficiently accurate approximation to the system`s matrix and we obtain a rigorous estimate for this approximation. This matrix is expeditiously computed by using a combination of pre-calculated values and interpolation. The availability of a matrix allows for more efficient matrix-vector products and facilitates the design of effective iterative schemes. We propose efficient iterative approaches to deal with both linear and nonlinear interfacial forces and simple or complex immersed structures with tethered or untethered points. One of these iterative approaches employs a splitting in which we first solve a linear problem for the interfacial force and then we use a nonlinear iteration to find the interface configuration corresponding to this force. We demonstrate that the proposed approach is several orders of magnitude more efficient than the standard explicit method. In addition to considering the standard elliptical drop test case, we show both the robustness and efficacy of the proposed methodology with a 2D model of a heart valve. (C) 2009 Elsevier Inc. All rights reserved.

Three-dimensional, fully adaptive simulations of phase-field fluid models

We present an efficient numerical methodology for the 31) computation of incompressible multi-phase flows described by conservative phase-field models We focus here on the case of density matched fluids with different viscosity (Model H) The numerical method employs adaptive mesh refinements (AMR) in concert with an efficient semi-implicit time discretization strategy and a linear, multi-level multigrid to relax high order stability constraints and to capture the flow`s disparate scales at optimal cost. Only five linear solvers are needed per time-step. Moreover, all the adaptive methodology is constructed from scratch to allow a systematic investigation of the key aspects of AMR in a conservative, phase-field setting. We validate the method and demonstrate its capabilities and efficacy with important examples of drop deformation, Kelvin-Helmholtz instability, and flow-induced drop coalescence (C) 2010 Elsevier Inc. All rights reserved

A Robust, Fully Adaptive Hybrid Level-Set/Front-Tracking Method for Two-Phase Flows with an Accurate Surface Tension Computation

We present a variable time step, fully adaptive in space, hybrid method for the accurate simulation of incompressible two-phase flows in the presence of surface tension in two dimensions. The method is based on the hybrid level set/front-tracking approach proposed in [H. D. Ceniceros and A. M. Roma, J. Comput. Phys., 205, 391400, 2005]. Geometric, interfacial quantities are computed from front-tracking via the immersed-boundary setting while the signed distance (level set) function, which is evaluated fast and to machine precision, is used as a fluid indicator. The surface tension force is obtained by employing the mixed Eulerian/Lagrangian representation introduced in [S. Shin, S. I. Abdel-Khalik, V. Daru and D. Juric, J. Comput. Phys., 203, 493-516, 2005] whose success for greatly reducing parasitic currents has been demonstrated. The use of our accurate fluid indicator together with effective Lagrangian marker control enhance this parasitic current reduction by several orders of magnitude. To resolve accurately and efficiently sharp gradients and salient flow features we employ dynamic, adaptive mesh refinements. This spatial adaption is used in concert with a dynamic control of the distribution of the Lagrangian nodes along the fluid interface and a variable time step, linearly implicit time integration scheme. We present numerical examples designed to test the capabilities and performance of the proposed approach as well as three applications: the long-time evolution of a fluid interface undergoing Rayleigh-Taylor instability, an example of bubble ascending dynamics, and a drop impacting on a free interface whose dynamics we compare with both existing numerical and experimental data.

Banach spaces without minimal subspaces

We prove three new dichotomies for Banach spaces a la W.T. Gowers` dichotomies. The three dichotomies characterise respectively the spaces having no minimal subspaces, having no subsequentially minimal basic sequences, and having no subspaces crudely finitely representable in all of their subspaces. We subsequently use these results to make progress on Gowers` program of classifying Banach spaces by finding characteristic spaces present in every space. Also, the results are used to embed any partial order of size K I into the subspaces of any space without a minimal subspace ordered by isomorphic embeddability. (c) 2009 Elsevier Inc. All fights reserved.

Nil graded self-similar algebras

In [19], [24] we introduced a family of self-similar nil Lie algebras L over fields of prime characteristic p > 0 whose properties resemble those of Grigorchuk and Gupta-Sidki groups. The Lie algebra L is generated by two derivations v(1) = partial derivative(1) + t(0)(p-1) (partial derivative(2) + t(1)(p-1) (partial derivative(3) + t(2)(p-1) (partial derivative(4) + t(3)(p-1) (partial derivative(5) + t(4)(p-1) (partial derivative(6) + ...))))), v(2) = partial derivative(2) + t(1)(p-1) (partial derivative(3) + t(2)(p-1) (partial derivative(4) + t(3)(p-1) (partial derivative(5) + t(4)(p-1) (partial derivative(6) + ...)))) of the truncated polynomial ring K[t(i), i is an element of N vertical bar t(j)(p) =0, i is an element of N] in countably many variables. The associative algebra A generated by v(1), v(2) is equipped with a natural Z circle plus Z-gradation. In this paper we show that for p, which is not representable as p = m(2) + m + 1, m is an element of Z, the algebra A is graded nil and can be represented as a sum of two locally nilpotent subalgebras. L. Bartholdi [3] andYa. S. Krylyuk [15] proved that for p = m(2) + m + 1 the algebra A is not graded nil. However, we show that the second family of self-similar Lie algebras introduced in [24] and their associative hulls are always Z(p)-graded, graded nil, and are sums of two locally nilpotent subalgebras.

Equivariant Nielsen root theory for G-maps

Let X be a compact Hausdorff space, Y be a connected topological manifold, f : X -> Y be a map between closed manifolds and a is an element of Y. The vanishing of the Nielsen root number N(f; a) implies that f is homotopic to a root free map h, i.e., h similar to f and h(-1) (a) = empty set. In this paper, we prove an equivariant analog of this result for G-maps between G-spaces where G is a finite group. (C) 2010 Elsevier B.V. All rights reserved.