THE QUALITATIVE CONTENT OF RENEWABLE RESOURCE MODELS

This paper analyzes the extent to which standard dynamic renewable resource models possess refutable implications. Both the steady state comparative static and local comparative dynamic properties of the standard model are studied. A unified framework is developed which enables one to analyze the qualitative properties of any standard renewable resource model. This is achieved by explicitly linking the local stability, steady state comparative static, and local comparative dynamic properties of the model.     

Implementation of some higher-order convection schemes on non-uniform grids

A generalized formulation is applied to implement the quadratic upstream interpolation (QUICK) scheme, the second-order upwind (SOU) scheme and the second-order hybrid scheme (SHYBRID) on non-uniform grids. The implementation method is simple. The accuracy and efficiency of these higher-order schemes on non-uniform grids are assessed. Three well-known bench mark convection-diffusion problems and a fluid flow problem are revisited using non-uniform grids. These are: (1) transport of a scalar tracer by a uniform velocity field; (2) heat transport in a recirculating flow; (3) two-dimensional non-linear Burgers equations; and (4) a two-dimensional incompressible Navier-Stokes flow which is similar to the classical lid-driven cavity flow. The known exact solutions of the last three problems make it possible to thoroughly evaluate accuracies of various uniform and non-uniform grids. Higher accuracy is obtained for fewer grid points on non-uniform grids. The order of accuracy of the examined schemes is maintained for some tested problems if the distribution of non-uniform grid points is properly chosen.     

Structure theorem for tournaments omitting N5

A finite tournament T is tight if the class of finite tournaments omitting T is well‐quasi‐ordered. We show here that a certain tournament N₅ on five vertices is tight. This is one of the main steps in an exact classification of the tight tournaments, as explained in [10]; the third and final step is carried out in [11]. The proof involves an encoding of the indecomposable tournaments omitting N₅ by a finite alphabet, followed by an application of Kruskal's Tree Theorem. This problem arises in model theory and in computational complexity in a more general form, which remains open: the problem is to give an effective criterion for a finite set {T₁,…,T_k} of finite tournaments to be tight in the sense that the class of all finite tournaments omitting each of T₁,…,T_k is well‐quasi‐ordered. © 2003 Wiley Periodicals, Inc. J Graph Theory 42: 165–192, 2003     

Local chain‐configuration dependence of the mechanisms of the chemical reaction of poly(vinyl chloride). IX. Novel results on stereoselectivity of chlorination reaction

A poly(vinyl chloride) (PVC) sample was chlorinated in solution in the presence of 2,2′‐azobisisobutyronitrile and by the fluid‐bed method. The aim was to evaluate the scope of the stereoselectivity of the chlorination reaction. The quantitative microstructural analysis of the residual PVC with a degree of chlorination was followed by ¹³C NMR spectroscopy. From the evolution of the content of isotactic (mm), heterotactic (mr), and syndiotactic (rr) triads and of mmmm, mmmr, and rmmr isotactic pentads in the unchlorinated parts of the polymer, it was unambiguously inferred that the chlorination reaction proceeds by a stereoselective mechanism in that the mr heterotactic triads are the most reactive structures followed by the isotactic triad at mmmr and rmmr pentads. This conclusion was confirmed on the basis of the Fourier transform infrared results. The results provide valuable information regarding the effect of tacticity and related local conformations in the chemical reactions of PVC. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 508–519, 2003     

Modular design of icosahedral metal clusters

The concept of crystalline module, that is, an unambiguously isolated, repeated quasi-molecular element, is introduced. This concept is more general than the concept of crystal lattice. The generalized modular approach allows extension of the methods and principles of crystallography to quasi-crystals, clusters, amorphous solids, and periodic biological structures. Principles of construction of aperiodic, nonequilibrium regular modular structures are formulated. Limitations on the size of icosahedral clusters are due to the presence of spherical shells with non-Euclidean tetrahedral tiling in their structure. A parametric relationship between the structures of icosahedral fullerenes and metal clusters of the Chini series was found.     

Grouped coordinate minimization using Newton's method for inexact minimization in one vector coordinate

Letf(x,y) be a function of the vector variablesx R ⁿ andy R ^m. The grouped (variable) coordinate minimization (GCM) method for minimizingf consists of alternating exact minimizations in either of the two vector variables, while holding the other fixed at the most recent value. This scheme is known to be locally,q-linearly convergent, and is most useful in certain types of statistical and pattern recognition problems where the necessary coordinate minimizers are available explicitly. In some important cases, the exact minimizer in one of the vector variables is not explicitly available, so that an iterative technique such as Newton's method must be employed. The main result proved here shows that a single iteration of Newton's method solves the coordinate minimization problem sufficiently well to preserve the overall rate of convergence of the GCM sequence.The authors are indebted to Professor R. A. Tapia for his help in improving this paper.     

Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation

Methylfurans are methylated aromatic heterocyclic volatile organic compounds and primary or secondary pollutants in the atmosphere due to their capability to form secondary organic aerosols in presence of atmospheric oxidants. There is therefore a significant interest to monitor these molecules in the gas phase. High resolution spectroscopic studies of methylated furan compounds are generally limited to pure rotational spectroscopy in the vibrational ground state. This lack of results might be explained by the difficulties arisen from the internal rotation of the methyl group inducing non-trivial patterns in the rotational spectra. In this study, we discuss the benefits to assign the mm-wave rotational-torsional spectra of methylfuran with the global approach of the BELGI-Cs code compared to local approaches such as XIAM and ERHAM. The global approach reproduces the observed rotational lines of 2-methylfuran and 3-methylfuran in the mm-wave region at the experimental accuracy for the ground vt=0 and the first torsional vt=1 states with a unique set of molecular parameters. In addition, the V3 and V6 parameters describing the internal rotation potential barrier may be determined with a high degree of accuracy with the global approach. Finally, a discussion with other heterocyclic compounds enables the study of the influence of the electronic environment on the hindered rotation of the methyl group.     

Orbital-Free Density Functional Theory for Molecular Structure Calculations

We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules.We review typical approximations to the kinetic energy,exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials.We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.     

Heterogeneities of grain boundary arrangement in polycrystals

Data on mutual arrangements of different types of grain boundaries in polycrystals are presented. The heterogeneity in grain boundary distribution, namely, the effect of gathering low-angle or special tilt grain boundaries is found in pure aluminum thin films, in sheets of Fe-3% Si alloy and in Al₂O₃ doped with MgO or MgO and Y ₂O₃. The local texture, i.e., formation of colonies or clusters of close-oriented grains is considered as a reason of this heterogeneity. The influences of grain boundary gathering on the transport properties of polycrystals and on the crack propagation are discussed. A new concept of effective grain size is suggested to analyze the relationship between material microstructures and material properties.