Barrier-free intermolecular proton transfer in the uracil-glycine complex induced by excess electron attachment

The photoelectron spectra (PES) of anions of uracil-glycine and uracil-phenylalanine complexes reveal broad features with maxima at 1.8 and 2.0 eV. The results of ab initio density functional B3LYP and second order M?ller-Plesset theory calculations indicate that the excess electron occupies a π^* orbital localized on uracil. The excess electron attachment to the complex can induce a barrier-free proton transfer (BFPT) from the carboxylic group of glycine to the O8 atom of uracil. As a result, the four most stable structures of the anion of uracil-glycine complex can be characterized as the neutral radical of hydrogenated uracil solvated by the anion of deprotonated glycine. The similarity between the PES spectra for the uracil complexes with glycine and phenylalanine suggests that the BFPT is also operative in the case of the latter anionic species. The BFPT to the O8 atom of uracil may be related to the damage of nucleic acid bases by low energy electrons because the O8 atom is involved in a hydrogen bond with adenine in the standard Watson-Crick pairing scheme. Received 6 April 2002 Published online 13 September 2002     

Generation of 3rd and 5th harmonics in a thin superconducting film by temperature oscillations and isothermal nonlinear current response

The generation of harmonics of the voltage response is considered when an AC current is applied through a superconducting film above T_c. It is shown that almost at all temperatures the mechanism of the temperature oscillations created by the AC current and the temperature dependence of the resistance dominates over the isothermal nonlinear electric conductivity. Only in a narrow critical region close to T_c the latter is essential for the generation of the harmonics. A detailed investigation of harmonics generation provides an accurate method for measuring the thermal boundary conductance between the film and the insulating substrate. The critical behaviour of the third harmonic will give a new method for the determination of the lifetime of metastable Cooper pairs above T_c. The comparison of the calculated fifth harmonics of the voltage with the experiment is proposed as an important test for the applicability of the employed theoretical models. Received 8 September 2001     

Necessary and sufficient conditions in constrained optimization

Additional conditions are attached to the Kuhn-Tucker conditions giving a set of conditions which are both necessary and sufficient for optimality in constrained optimization, under appropriate constraint qualifications. Necessary and sufficient conditions are also given for optimality of the dual problem. Duality and converse duality are treated accordingly.     

A Characterization of Graphs without Even Factors

In this paper, we first reduce the problem of finding a minimum parity (g,f)-factor of a graph G into the problem of finding a minimum perfect matching in a weighted simple graph G*. Using the structure of G*, a necessary and sufficient condition for the existence of an even factor is derived. This paper was accomplished while the second author was visiting the Center for Combinatorics, Nankai University. The research is supported by NSFC     

Rail vs truck transport of biomass

This study analyzes the economics of transshipping biomass from truck to train in a North American setting. Transshipment will only be economic when the cost per unit distance of a second transportation mode is less than the original mode. There is an optimum number of transshipment terminals which is related to biomass yield. Transshipment incurs incremental fixed costs, and hence there is a minimum shipping distance for rail transport above which lower costs/km offset the incremental fixed costs. For transport by dedicated unit train with an optimum number of terminals, the minimum economic rail shipping distance for straw is 170 km, and for boreal forest harvest residue wood chips is 145 km. The minimum economic shipping distance for straw exceeds the biomass draw distance for economically sized centrally located power plants, and hence the prospects for rail transport are limited to cases in which traffic congestion from truck transport would otherwise preclude project development. Ideally, wood chip transport costs would be lowered by rail transshipment for an economically sized centrally located power plant, but in a specific case in Alberta, Canada, the layout of existing rail lines precludes a centrally located plant supplied by rail, whereas a more versatile road system enables it by truck. Hence for wood chips as well as straw the economic incentive for rail transport to centrally located processing plants is limited. Rail transshipment may still be preferred in cases in which road congestion precludes truck delivery, for example as result of community objections.     

Surface morphologies of anthracene single crystals grown from vapor phase

The morphologies and lattice structures of anthracene single crystals grown from the vapor phase were investigated using optical microscopy, phase contrast microscopy, atomic force microscopy (AFM), and X-ray diffraction analysis. Common morphologies with hexagonal large planes were observed irrespective of crystal size. The observation of certain surface morphologies with a phase contrast microscopy revealed that the spiral steps originated from screw dislocations present on the (0 0 1) planes. Moreover, the center and edge of the (0 0 1) planes had large curvatures, similar to hills. Resultantly, quarter-monolayer (ML) steps were observed on the large and flat planes between both hills.     

Navier-Stokes equations in 3D thin domains with Navier friction boundary condition

In this article we study the 3D Navier-Stokes equations with Navier friction boundary condition in thin domains. We prove the global existence of strong solutions to the 3D Navier-Stokes equations when the initial data and external forces are in large sets as the thickness of the domain is small. We generalize the techniques developed to study the 3D Navier-Stokes equations in thin domains, see [G. Raugel, G. Sell, Navier-Stokes equations on thin 3D domains I: Global attractors and global regularity of solutions, J. Amer. Math. Soc. 6 (1993) 503-568; G. Raugel, G. Sell, Navier-Stokes equations on thin 3D domains II: Global regularity of spatially periodic conditions, in: Nonlinear Partial Differential Equations and Their Application, College de France Seminar, vol. XI, Longman, Harlow, 1994, pp. 205-247; R. Temam, M. Ziane, Navier-Stokes equations in three-dimensional thin domains with various boundary conditions, Adv. Differential Equations 1 (1996) 499-546; R. Temam, M. Ziane, Navier-Stokes equations in thin spherical shells, in: Optimization Methods in Partial Differential Equations, in: Contemp. Math., vol. 209, Amer. Math. Soc., Providence, RI, 1996, pp. 281-314], to the Navier friction boundary condition by introducing a new average operator Mε in the thin direction according to the spectral decomposition of the Stokes operator Aε. Our analysis hinges on the refined investigation of the eigenvalue problem corresponding to the Stokes operator Aε with Navier friction boundary condition.     

Estimating Sampling Errors in REA Survey: A Model Approach for the Synthetic Presentation of Results for Main Variables Involved in Economic Analysis

A new sample business survey for agriculture, the REA survey, and a project of integration with the FADN network (RICA in Italy) have significantly changed the production of statistical information nowadays available with reference to the agricultural sector. On the basis of this relevant information, new economic analyses are being developed on farms’ performance, agricultural households’ income and the Common Agricultural Policy (CAP). In this paper the authors estimate the relationship between the levels of variables of interest and their sampling errors using models in order to improve the accessibility of the information on estimates accuracy to the final users (agricultural analysts, policy makers). The paper is the result of a joint research of the three authors. Sections 1–3 and 6 by Pizzoli, Sects. 4 and 5 by Rondinelli, Sect. 7 by Filiberti, conclusions joint to the three authors.     

Algorithms for finding connected separators between antipodal points

A set (or a collection of sets) contained in the Euclidean space Rm is symmetric if it is invariant under the antipodal map. Given a symmetric unicoherent polyhedron X (like an n-dimensional cube or a sphere) and an odd real function f defined on vertices of a certain symmetric triangulation of X, we algorithmically construct a connected symmetric separator of X by choosing a subcollection of the triangulation. Each element of the subcollection contains the vertices v and u such that f(v)f(u)?0.