A parallel method for time-discretization of parabolic problems based on contour integral representation and quadrature

We treat the time discretization of an initial-value problem for a homogeneous abstract parabolic equation by first using a representation of the solution as an integral along the boundary of a sector in the right half of the complex plane, then transforming this into a real integral on the finite interval , and finally applying a standard quadrature formula to this integral. The method requires the solution of a finite set of elliptic problems with complex coefficients, which are independent and may therefore be done in parallel. The method is combined with spatial discretization by finite elements.

     

Interpolation of coefficients and transformation of the dependent variable in finite element methods for the non-linear heat equation

Error estimates are shown for some spatially discrete Galerkin finite element methods for a non-linear heat equation. The approximation schemes studied are based on the introduction of the enthalpy as a new dependent variable, and also on the application of the Kirchhoff transformation and on interpolation of the non-linear coefficients into standard Lagrangian finite element spaces.     

Interpolation on a triangulated 3D surface

An interpolation method for scalar functions on a rectangular grid on a planar surface is extended to the interpolation function on a closed three-dimensional triangulated surface of arbitrary shape. Two variants are considered. The first one constrains the Laplacian of the function to be zero at points where the function values are unknown. The second one minimizes the Laplacian at all points of the surface considered. Some illustrative examples of both variants are given in applications to the display of potential distributions on the boundary surface of an electrical volume conductor.     

Antibacterial activity of N-quaternary chitosan derivatives: Synthesis, characterization and structure activity relationship (SAR) investigations

Quaternary N-(2-(N,N,N-tri-alkyl ammoniumyl and 2-pyridiniumyl) acetyl) derivatives of chitosan polymer, chitooligomer, and glucosamine (monomer) were synthesized for the purpose of investigating the structure activity relationship (SAR) for the antibacterial effect. Novel methods were used in the synthesis. The final chitosan and chitooligomer derivatives could thus be obtained in two steps without prior protection of the hydroxyl groups. However, in order to obtain chitosan derivatives with the bulky N,N-dimethyl-N-dodecyl- and N,N-dimethyl-N-butyl side chains three steps were needed, starting from 3,6-O-di-tert-butyldimethylsilyl chitosan (3,6-O-di-TBDMS chitosan) as the key intermediate. The quaternary ammoniumyl acetyl derivatives of glucosamine were synthesized from glucosamine or tetra-O-acetylglucosamine. N,N,N-trimethyl chitosan (TMC) was used as reference compound for investigation of antibacterial activity. Clinical Laboratory Standard Institute (CLSI) protocols were used to determine MIC and MLC for activity against clinically important Gram-positive strains Staphylococcus aureus (ATCC 25923), and S. aureus (MRSA) (ATCC 43300), and Gram-negative strains of Escherichia coli (ATCC 25922), P. aeriginosa (ATCC 27853) and Enterococcus facialis (ATCC 29212). The MIC values for the compounds ranged from 8 to ?8192 mg/L. In general the N-(2-(N,N-dimethyl-N-dodecyl ammoniumyl) acetyl) derivatives of chitooligomer and glucosamine monomer were more active against bacteria than derivatives with shorter alkyl chains. In contrast the N-(2-(N,N-dimethyl-N-dodecyl ammoniumyl) acetyl) derivatives of chitosan were less active than derivatives with N-(2-N,N,N-trimetylammoniumyl) acetyl or N-(2-(N-pyridiniumyl) acetyl) quaternary moiety. N,N,N-trimethyl chitosan (TMC) was the most active compound in this study.     

Polynomials with and without determinantal representations

The problem of writing real zero polynomials as determinants of linear matrix polynomials has recently attracted a lot of attention. Helton and Vinnikov [9] have proved that any real zero polynomial in two variables has a determinantal representation. Brändén [2] has shown that the result does not extend to arbitrary numbers of variables, disproving the generalized Lax conjecture. We prove that in fact almost no real zero polynomial admits a determinantal representation; there are dimensional differences between the two sets. The result follows from a general upper bound on the size of linear matrix polynomials. We then provide a large class of surprisingly simple explicit real zero polynomials that do not have a determinantal representation. We finally characterize polynomials of which some power has a determinantal representation, in terms of an algebra with involution having a finite dimensional representation. We use the characterization to prove that any quadratic real zero polynomial has a determinantal representation, after taking a high enough power. Taking powers is thereby really necessary in general. The representations emerge explicitly, and we characterize them up to unitary equivalence.     

Catalytic,Asymmetric Synthesis of Phosphonic γ‐(Hydroxyalkyl)butenolides with Contiguous Quaternary and Tertiary Stereogenic Centers

A procedure that enables high yielding access to phosphonic γ‐(hydroxyalkyl)butenolides with excellent regio‐, diastereo‐ and enantiocontrol is reported. The simultaneous construction of up to two adjacent quaternary stereogenic centers by a catalytic asymmetric vinylogous Mukaiyama aldol reaction unites biologically and medicinally relevant entities, namely α‐hydroxy phosphonates and γ‐(hydroxyalkyl)butenolides. This is achieved by utilizing a readily available chiral copper‐sulfoximine catalyst showing a broad functional group tolerance for both the electrophilic and nucleophilic reactants. A discussion about potential factors affecting the observed level of enantioselectivity, which stems from the enantiopure sulfoximine ligand, is also included.     

Reduction of chromium in ethylene polymerisation using bis(imido)chromium(VI) catalyst precursors

Hybrid density functional calculations on [Cr(NR)2C3H7(C2H4)]+ (R = H, tBu) have revealed a facile reductive elimination reaction involving beta-hydrogen transfer from the alkyl chain, suggesting that the active species in ethylene polymerisation with bis(imido)chromium(VI) precursors contains a reduced chromium atom.     

Total Synthesis of the Anti‐inflammatory and Pro‐resolving Lipid Mediator MaR1n−3 DPA Utilizing an sp3–sp3 Negishi Cross‐Coupling Reaction

The first total synthesis of the lipid mediator MaR1_{n?3 DPA} ( 5 ) has been achieved in 12 % overall yield over 11 steps. The stereoselective preparation of 5 was based on a Pd‐catalyzed sp³–sp³ Negishi cross‐coupling reaction and a stereocontrolled Evans–Nagao acetate aldol reaction. LC‐MS/MS results with synthetic material matched the biologically produced 5 . This novel lipid mediator displayed potent pro‐resolving properties stimulating macrophage efferocytosis of apoptotic neutrophils.     

Communication: An Improved Synthesis of Methyl 2,3-Anhydro-α and β-D-Lyxofuranosides

Methyl 2,3-anhydro-α (6) and β (7)-D-lyxofuranosides are important intermediates in the synthesis of C-3 substituted derivatives of D-arabinose which show biological activity as a tumor inhibitor.^1,2 Some syntheses of 6 and 7 are reported but they are either expensive or give poor yields ^3-4 and generally the authors refer to Baker and coll.⁵ who synthesized both α and β epoxides from D-xylose in five steps; yields were 28% and 22% respectively. This synthesis is very well described but reaction times and workups are long and several intermediates are distilled with difficulty under reduced pressure. Unger and coll.⁶, using Baker's method, improved the yield of compound 6 and Martin and coll.⁷ described a three steps synthesis of 6 but the final purification is very difficult and the use of mercuric reagents is not consistent with biological activity; furthermore these two publications concern only α anomer 6.