Hybrid finite element/volume method for 3D incompressible flows with heat transfer

An implicit hybrid finite element (FE)/volume solver has been extended to incompressible flows coupled with the energy equation. The solver is based on the segregated pressure correction or projection method on staggered unstructured hybrid meshes. An intermediate velocity field is first obtained by solving the momentum equations with the matrix-free implicit cell-centred finite volume (FV) method. The pressure Poisson equation is solved by the node-based Galerkin FE method for an auxiliary variable. The auxiliary variable is used to update the velocity field and the pressure field. The pressure field is carefully updated by taking into account the velocity divergence field. Our current staggered-mesh scheme is distinct from other conventional ones in that we store the velocity components at cell centres and the auxiliary variable at vertices. The Generalized Minimal Residual (GMRES) matrix-free strategy is adapted to solve the governing equations in both FE and FV methods. The presented 2D and 3D numerical examples show the robustness and accuracy of the numerical method.     

Projections of Bodies and Hereditary Properties of Hypergraphs

We prove that for every n-dimensional body K, there is a rectangularparallelepiped B of the same volume as K, such that the projectionof B onto any coordinate subspace is at most as large as thatof the corresponding projection of K. We apply this theorem to projections of finite set systems andto hereditary properties. In particular, we show that everyhereditary property of uniform hypergraphs has a limiting density.     

Mathematical model of the cell division cycle of fission yeast

Much is known about the genes and proteins controlling the cell cycle of fission yeast. Can these molecular components be spun together into a consistent mechanism that accounts for the observed behavior of growth and division in fission yeast cells? To answer this question, we propose a mechanism for the control system, convert it into a set of 14 differential and algebraic equations, study these equations by numerical simulation and bifurcation theory, and compare our results to the physiology of wild-type and mutant cells. In wild-type cells, progress through the cell cycle (G1-->S-->G2-->M) is related to cyclic progression around a hysteresis loop, driven by cell growth and chromosome alignment on the metaphase plate. However, the control system operates much differently in double-mutant cells, wee1(-) cdc25Delta, which are defective in progress through the latter half of the cell cycle (G2 and M phases). These cells exhibit "quantized" cycles (interdivision times clustering around 90, 160, and 230 min). We show that these quantized cycles are associated with a supercritical Hopf bifurcation in the mechanism, when the wee1 and cdc25 genes are disabled. (c) 2001 American Institute of Physics.     

Local Search Methods for the Optimal Winner Determination Problem in Combinatorial Auctions

In this paper, both stochastic local search (SLS) and tabu search (TS) are studied for the optimal winner determination problem (WDP) in combinatorial auctions. The proposed methods are evaluated on various benchmark problems, and compared with the hybrid simulated annealing (SAGII), the memetic algorithms (MA) and Casanova. The computational experiments show that the SLS provides competitive results and finds solutions of a higher quality than TS and Casanova methods.     

Picard iteration-based variable-order integrator with dense output employing algorithmic differentiation

Numerical Algorithms - Motivated by the high accuracy requirements and the huge ratio of the largest to smallest time scales of Coulomb collision simulations of a considerable number of charges, we...     

Interfacial wetting in the 4-state Potts model: A cluster approach

We formulate an inhomogeneous generalization of the bond-cluster approach to deal with interfacial phenomena in q  -state Potts models. We apply this formalism to the wetting by the disordered phase of the interface between two bulk phases. For the case q=4$q=4$ we obtain the full interfacial profiles, provide an estimate for the wetting temperature and verify the predicted logarithmic divergence of the wetting layer.     

Preparation of Polymer‐Metal Composites via In Situ Decomposition of Metal Salts by Frontal Polymerization

Composites containing powdered zinc, and zinc/lead acetate were prepared via frontal polymerization. In the case of the acetates, elemental metal was formed in an in situ decomposition process. The local area function was used to demonstrate the distribution of fillers, and the uniformity of the area fraction for the quantitative characterization of the distribution. With the use of metal acetates, composites of uniform metal distribution can be produced, unlike in systems with metal powder, where the metal particles are enriched at the margin of the sample. It can be established that the specific direct‐current resistance significantly decreases in AA‐TGDMA composites by the addition of zinc acetate, compared to that of the initial monomer mixture. On heating, the unreacted zinc acetate decomposes further, which results in the further decrease in electrical resistance.

     

Counting the monomers in nanometer-sized oligomers by pulsed electron-electron double resonance

In a lot of cases active biomolecules are complexes of higher order, thus methods capable of counting the number of building blocks and elucidating their geometric arrangement are needed. Therefore, we experimentally validate here spin-counting via 4-pulse electron-electron double resonance (PELDOR) on well-defined test samples. Two biradicals, a symmetric and an asymmetric triradical, and a tetraradical were synthesized in a convergent reaction scheme via palladium-catalyzed cross-coupling reactions. PELDOR was then used to obtain geometric information and the number of spin centers per molecule in a single experiment. The measurement yielded the expected distances (2.2-3.8 nm) and showed that different spin-spin distances in one molecule can be resolved even if the difference amounts to only 5 A. The number of spins n has been determined to be 2.1 in both biradicals, to 3.1 and 3.0 in the symmetric and asymmetric triradicals, respectively, and to 3.9 in the tetraradical. The overall error of PELDOR spin-counting was found to be 5% for up to four spins. Thus, this method is a valuable tool to determine the number of constituting spin-bearing monomers in biologically relevant homo- and heterooligomers and how their oligomerization state and geometric arrangement changes during function.     

Allylic hydrogen abstraction II. H-abstraction from 1,4 type polyalkenes as a model for free radical trapping by polyunsaturated fatty acids (PUFAs)

Unsaturated radicals, containing different number of delocalized electrons, are formed via H-atom abstractions with CH(3), iso-C(3)H(7), OOH and OH radicals from (Z,Z) and (E,E)-hepta-2,5-dienes. These reactions and the relative stability of the different allyl-type radicals formed, were studied within the BH&HLYP method, using a 6-311+G(3df,2p) basis set, as well as within the G3MP2 level of theory on BH&HLYP/6-31G(d) geometries. The biallyl type radicals (involving 5 electrons delocalized on 5 carbon atoms) are more stable, by about 47.6 +/- 0.4 kJ mol(-1), than monoallyl type radicals (which involve 3 electrons delocalized on 3 carbon atoms). Three types of the H-atom abstractions were distinguished: direct H-abstraction with CH(3), indirect abstraction with a higher barrier height with iso-C(3)H(7), OOH and a non-direct quasi-barrierless H-abstraction with OH radicals. These observations were also confirmed by the activation entropy versus activation enthalpy as well as the Evans-Polányi's plots. The OOH-hepta-2,5-diene complexes are found to be extremely stable (from -19.6 to 22.3 kJ mol(-1)). The room temperature rate constants were calculated with transition state theory. Formations of monoallyl and biallyl radicals through H-abstraction with OH are fast; the calculated rate constants range from 5.84 x 10(-11) to 1.92 x 10(-9) cm(3) molecule(-1) s(-1) at room temperature. These reactions may play a key role in the "very low temperature combustion" like biological oxidations.