Pressure effects on 2p5 3p - 2p5 3d transitions in neon

The collisional broadening and shift of four spectral lines of neon (747.2, 748.8, 753.5, 754.4 nm) arising from 2p⁵ 3p - 2p⁵ 3d transitions, emitted from a low-pressure glow discharge in pure neon and neon-helium mixtures have been measured using a Fabry-Perot interferometer. The values of pressure broadening and shift coefficients are determined and analyzed in terms of the impact theory.     

Local smoothing property and Strichartz inequality for Schrödinger equations with potentials superquadratic at infinity

We study smoothing properties for time-dependent Schrödinger equations , , with potentials which satisfy V(x)=O(|x|^m) at infinity, m?2. We show that the solution u(t,x) is 1/m times differentiable with respect to x at almost all , and explain that this is the result of the fact that the sojourn time of classical particles with energy λ in arbitrary compact set is less than CTλ^−1/m during [0,T] when λ is very large. We also show Strichartz's inequality with derivative loss for such potentials and give its application to nonlinear Schrödinger equations.     

The parameterization and validation of generalized born models using the pairwise descreening approximation

Generalized Born Surface Area (GBSA) models for water using the Pairwise Descreening Approximation (PDA) have been parameterized by two different methods. The first method, similar to that used in previously reported parameterizations, optimizes all parameters against the experimental free energies of hydration of organic molecules. The second method optimizes the PDA parameters to compensate only for systematic errors of the PDA. The best models are compared to Poisson-Boltzmann calculations and applied to the computation of potentials of mean force (PMFs) for the association of various molecules. PMFs present a more rigorous test of the ability of a solvation model to correctly reproduce the screening of intermolecular interactions by the solvent, than its accuracy at predicting free energies of hydration of small molecules. Models derived with the first method are sometimes shown to fail to compute accurate potentials of mean force because of large errors in the computation of Born radii, while no such difficulties are observed with the second method. Furthermore, accurate computation of the Born radii appears to be more important than good agreement with experimental free energies of solvation. We discuss the source of errors in the potentials of mean force and suggest means to reduce them. Our findings suggest that Generalized Born models that use the Pairwise Descreening Approximation and that are derived solely by unconstrained optimization of parameters against free energies of hydration should be applied to the modeling of intermolecular interactions with caution.     

Existence of homoclinic solution for the second order Hamiltonian systems

An existence theorem of homoclinic solution is obtained for a class of the nonautonomous second order Hamiltonian systems , ∀t∈R, by the minimax methods in the critical point theory, specially, the generalized mountain pass theorem, where L(t) is unnecessary uniformly positively definite for all t∈R, and W(t,x) satisfies the superquadratic condition W(t,x)/|x|²→+∞ as |x|→∞ uniformly in t, and need not satisfy the global Ambrosetti-Rabinowitz condition.     

Binding Threshold for the Pauli–Fierz Operator

For the Pauli–Fierz operator with a short range potential we study the binding threshold ₁() as a function of the fine structure constant and show that it converges to the binding threshold for the Schrödinger operator in the limit 0.This work was supported in part by Fondecyt (Chile), Project #102-0844. Work partially supported by HPRN-CT-2002-00277, and the Volkswagen Stiftung through a cooperation grant.     

On the nature of the BOLD fMRI contrast mechanism

Since its development about 15 years ago, functional magnetic resonance imaging (fMRI) has become the leading research tool for mapping brain activity. The technique works by detecting the levels of oxygen in the blood, point by point, throughout the brain. In other words, it relies on a surrogate signal, resulting from changes in oxygenation, blood volume and flow, and does not directly measure neural activity. Although a relationship between changes in brain activity and blood flow has long been speculated, indirectly examined and suggested and surely anticipated and expected, the neural basis of the fMRI signal was only recently demonstrated directly in experiments using combined imaging and intracortical recordings. In the present paper, we discuss the results obtained from such combined experiments. We also discuss our current knowledge of the extracellularly measured signals of the neural processes that they represent and of the structural and functional neurovascular coupling, which links such processes with the hemodynamic changes that offer the surrogate signal that we use to map brain activity. We conclude by considering applications of invasive MRI, including injections of paramagnetic tracers for the study of connectivity in the living animal and simultaneous imaging and electrical microstimulation.     

Construction of Equilibrium Magnetic Vector Potentials

In [9] we introduced the notion of equilibrium surface current JdS_x on the closed C smooth surfaces in R ³ as a generalization of electric solenoid, and proved their existence. We here show an algorithm for JdS_x starting from a given surface current J dS_x on .     

On the Existence and the Uniform Decay of a Hyperbolic Equation with Non-Linear Boundary Conditions

In this paper, we study a hyperbolic model based on the equation with nonlinear boundary conditions given by .We prove the existence and the uniqueness of global solutions. Also, we obtain the uniform decay of the energy without control of its derivative sign.AMS Subject Classification (2000), 35L05, 35L70, 35B40     

岩盐结构氧化锌物态方程的分子动力学模拟

利用分子动力学方法和有效经验对势模型对ZnO岩盐结构高温高压下的物态方程进行了研究， 发现分子动力学方法得到的ZnO岩盐结构的摩尔体积(300?1273 K，3.2?10.4 GPa)和实验结果吻合；另外，基于经验势模型的可靠性预测了1373?2273 K和0? 50 GPa的ZnO岩盐结构的P-V -T关系，并利用相应的热力学公式拟合得到了ZnO岩盐结构常态下的线性热膨胀系数、等温体模量及其对压力的一阶导数等重要的热力学参量．