A synthesis of bredinin (Mizoribine®) from an acyclic precursor

Bredinin (4-carbamoyl-1-β-d-ribofuranosylimidazolium-5-olate, 1) was synthesised by the formation of a malonamate from 2,3-isopropylidene-d-ribofuranosylamine and ethyl malonyl chloride, followed by a sequence involving amination, via reduction of an oxime, heterocycle formation and then deprotection.     

Infra-red spectrum,structure and properties of the N2-Ar van der Waals molecule

The first spectroscopic observation of bound N₂-Ar van der Waals molecules has been achieved with a cryogenic long path cell maintained at 87 K. The infra-red spectrum exhibits prominent fine structure near the N₂ stretching frequency which is assigned to hindered internal rotation of N₂ within the weakly bound complex. An analysis of this fine structure yields a T-shaped equilibrium geometry in which the N₂ bond axis is perpendicular to the N₂-Ar van der Waals bond axis. The observed spectrum is shown to be consistent with an internal rotational barrier of 20 cm^-1 (57 cal/mole). Approximately 20 per cent of the bound species are trapped by this rotational barrier and acquire a locked semi-rigid structure. The remaining 80 per cent have ill-defined geometry and undergo hindered internal rotation. The rotational envelope of an infra-red fundamental is analysed to give an estimate of the N₂-Ar bond length as 3·9 Å.     

Eulerian-Lagrangian localized adjoint method: The theoretical framework

This is the second of a sequence of papers devoted to applying the localized adjoint method (LAM), in space-time, to problems of advective-diffusive transport. We refer to the resulting methodology as the Eulerian-Lagrangian localized adjoint method (ELLAM). The ELLAM approach yields a general formulation that subsumes many specific methods based on combined Lagrangian and Eulerian approaches, so-called characteristic methods (CM). In the first paper of this series the emphasis was placed in the numerical implementation and a careful treatment of implementation of boundary conditions was presented for one-dimensional problems. The final ELLAM approximation was shown to possess the conservation of mass property, unlike typical characteristic methods. The emphasis of the present paper is on the theoretical aspects of the method. The theory, based on Herrera's algebraic theory of boundary value problems, is presented for advection-diffusion equations in both one-dimensional and multidimensional systems. This provides a generalized ELLAM formulation. The generality of the method is also demonstrated by a treatment of systems of equations as well as a derivation of mixed methods. © 1993 John Wiley & Sons, Inc.     

Local refinement techniques for elliptic problems on cell-centered grids

Summary Algebraic multilevel analogues of the BEPS preconditioner designed for solving discrete elliptic problems on grids with local refinement are formulated, and bounds on their relative condition numbers, with respect to the composite-grid matrix, are derived. TheV-cycle and, more generally,v-foldV-cycle multilevel BEPS preconditioners are presented and studied. It is proved that for 2-D problems theV-cycle multilevel BEPS is almost optimal, whereas thev-foldV-cycle algebraic multilevel BEPS is optimal under a mild restriction on the composite cell-centered grid. For thev-fold multilevel BEPS, the variational relation between the finite difference matrix and the corresponding matrix on the next-coarser level is not necessarily required. Since they are purely algebraically derived, thev-fold (v>1) multilevel BEPS preconditioners perform without any restrictionson the shape of subregions, unless the refinement is too fast. For theV-cycle BEPS preconditioner (2-D problem), a variational relation between the matrices on two consecutive grids is required, but there is no restriction on the method of refinement on the shape, or on the size of the subdomains.     

Two-dimensional modeling of microscale transport and biotransformation in porous media

We develop a model for simulating the growth of a biofilm in a tortuous tube. The solutions to the Navier-Stokes equations and the advection-diffusion equation are calculated numerically using finite differences. These solutions are then coupled with a biofilm growth model. © 1994 John Wiley & Sons, Inc.