Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron NumberSCI北大核心CSCD

By extending the Levy wavefunction constrained search to Fock Space,one can define a wavefunction constrained search for electron densities in systems having noninteger number of electrons.For pure-state v-representable densities,the results are equivalent to what one would obtain with the zero-temperature grand canonical ensemble.In other cases,the wavefunction constrained search in Fock space presents an upper bound to the grand canonical ensemble functional.One advantage of the Fock-space wavefunction constrained search functional over the zero-temperature grand-canonical ensemble constrained search functional is that certain specific excited states(i.e.,those that are not ground-statev-representable) are the stationary points of the Fock-space functional.However,a potential disadvantage of the Fock-space constrained search functional is that it is not convex.     

Extensions to the Macroscopic Navier–Stokes Equation

A development is provided showing that for any phase, by not neglecting the macroscopic terms of the deviation from the intensive momentum and of the dispersive momentum, we obtain a macroscopic secondary momentum balance equation coupled with a macroscopic dominant momentum balance equation that is valid at a larger spatial scale. The macroscopic secondary momentum balance equation is in the form of a wave equation that propagates the deviation from the intensive momentum while concurrently, in the case of a Newtonian fluid and under certain assumptions, the macroscopic dominant momentum balance equation may be approximated by Darcys equation to address drag dominant flow. We then develop extensions to the dominant macroscopic Navier–Stokes (NS) equation for saturated porous matrices, to account for the pressure gradient at the microscopic solid-fluid interfaces. At the microscopic interfaces we introduce the exchange of inertia between the phases, accounting for the relative fluid square velocities and the rate of these velocities, interpreted as Forchheimer terms. Conditions are provided to approximate the extended dominant NS equation by Forchheimer quadratic momentum law or by Darcys linear momentum law. We also show that the dominant NS equation can conform into a nonlinear wave equation. The one-dimensional numerical solution of this nonlinear wave equation demonstrates good qualitative agreement with experiments for the case of a highly deformable elasto-plastic matrix.     

MOUSE SKIN PHOTOSENSITIZATION WITH BENZOPORPHYRIN DERIVATIVES AND PHOTOFRIN®: MACROSCOPIC AND MICROSCOPIC EVALUATION

A comparative study, at both the macroscopic and microscopic level, of skin photosensitivity caused by four isomeric forms of benzoporphyrin derivative (BPD) has been carried out, and compared to effects of Photofrin. Animals injected intravenously with BPD analogues and exposed to light 3 h later showed extensive photosensitivity. Animals receiving the monoacid derivatives of BPD (BPD-MA and BPD-MB) showed markedly more photosensitivity than those receiving the diacid derivatives (BPD-DA and BPD-DB). Animals receiving BPD analogues which were exposed to light 24 h or more later showed only minimal reactivity. Histological examination of biopsies taken after photosensitizer injection and light exposure showed extensive changes in epidermis and dermis, including epidermal erosion, degranulation of the stratum granulosum, spongiosis, depletion in cellularity and mast cell degranulation. These changes were noted to be similar to changes caused by Photofrin.     

A METAPOPULATION MODEL FOR FERAL HOGS IN GREAT SMOKY MOUNTAINS NATIONAL PARK

Feral Hogs (Sus scrofa) are an invasive species that have occupied the Great Smoky Mountains National Park since the early 1900s. Recent studies on vegetation, mast, and harvest history were important for our work. Using these data, a model with discrete time and space was formulated to represent the feral hog dynamics in the Park. Management strategies and key characteristics of the population were investigated. The model uses observed mast variation to help govern population dynamics and results indicate that Park control efforts have limited the growth of the population.     

FORMATION OF METAL-SEMICONDUCTOR BARRIERS FOR GaAs-INTERFACES IN THE LOW METAL COVERAGE LIMIT

The early stages in the formation of the Schottky barrier in alkali metal-semiconductor interfaces is analyzed theoretically for the prototypical cases of GaAs(110) and GaAs(100) surfaces. We concentrate in describing the metal-insulator transition taking place as a function of the alkali metal coverage. For each of the cases analyzed we identify two different mechanisms driving this transition: for the GaAs(110) case we find a typical Mott-transition which can be described by an effective half-filled Hubbard model; for the GaAs(100) case the non-local Coulomb interactions play an important role, leading for low coverages to a charge density wave insulating phase.     

THE CORRELATION BETWEEN ~(13)C CHEMICAL SHIFTS OF DNA AND INTERSTRAND PURINE-PURINE CLASH

The correlation between ~(13)C chemical shifts of DNA and structure parameters (the mainaxis helix twist angle Ω, base--plane roll angle ρ, main chain torsion angle δ and pro-peller twist angle ω) has been discovered and proved indirectly. The carbons relating tothe structure parameters have been found and interpreted theoretically. Relative variationsin chemical shifts of these carbons obviously reflect purine-purine clash (steric hindrance)and have been compared with sum functions Σ of Calladine--Dickerson rules. It would bepossible to provide the information about conformation of DNA from ~(13)C NMR spectra andto observe the structure parameters of Ω,ρ,δ and ω of DNA in solution.