The molecular vibration-rotation kinetic-energy operator for general internal coordinates

The molecular kinetic-energy operator for general internal coordinates is formulated in terms of simple generalisations of the matrices A, B, α, and β of Crawford. A new matrix γ of the gradients of the translational and rotational constraints facilitates the calculation of the β matrix. It is shown that the kinetic pseudo-potential U is most conveniently calculated as an atomic sum, and results are given for valence coordinates in various types of molecules.     

Low regularity global well-posedness for the Zakharov and Klein-Gordon-Schrödinger systems

We prove low regularity global well-posedness for the 1d Zakharov system and the 3d Klein-Gordon-Schrödinger system, which are systems in two variables and . The Zakharov system is known to be locally well-posed in and the Klein-Gordon-Schrödinger system is known to be locally well-posed in . Here, we show that the Zakharov and Klein-Gordon-Schrödinger systems are globally well-posed in these spaces, respectively, by using an available conservation law for the norm of and controlling the growth of via the estimates in the local theory.

     

Quasi-periodic Orbits in Siegel Disks/Balls and the Babylonian Problem

We investigate numerically complex dynamical systems where a fixed point is surrounded by a disk or ball of quasi-periodic orbits, where there is a change of variables (or conjugacy) that converts the system into a linear map. We compute this “linearization” (or conjugacy) from knowledge of a single quasi-periodic trajectory. In our computations of rotation rates of the almost periodic orbits and Fourier coefficients of the conjugacy, we only use knowledge of a trajectory, and we do not assume knowledge of the explicit form of a dynamical system. This problem is called the Babylonian problem: determining the characteristics of a quasi-periodic set from a trajectory. Our computation of rotation rates and Fourier coefficients depends on the very high speed of our computational method “the weighted Birkhoff average”.     

Reporting of quantitative oxygen mapping in EPR imaging

Oxygen maps derived from electron paramagnetic resonance spectral-spatial imaging (EPRI) are based upon the relaxivity of molecular oxygen with paramagnetic spin probes. This technique can be combined with MRI to facilitate mapping of pO(2) values in specific anatomic locations with high precision. The co-registration procedure, which matches the physical and digital dimensions of EPR and MR images, may present the pO(2) map at the higher MRI resolution, exaggerating the spatial resolution of oxygen, making it difficult to precisely distinguish hypoxic regions from normoxic regions. The latter distinction is critical in monitoring the treatment of cancer by radiation and chemotherapy, since it is well-established that hypoxic regions are three or four times more resistant to treatment compared to normoxic regions. The aim of this article is to describe pO(2) maps based on the intrinsic resolution of EPRI. A spectral parameter that affects the intrinsic spatial resolution of EPRI is the full width at half maximum (FWHM) height of the gradient-free EPR absorption line in frequency-encoded imaging. In single point imaging too, the transverse relaxation times (T(2)(?)) limit the resolution since the signal decays by exp(-t(p)/T(2)(?)) where the delay time after excitation pulse, t(p), is related to the resolution. Although the spin densities of two point objects may be resolved at this separation, it is inadequate to evaluate quantitative changes of pO(2) levels since the linewidths are proportionately affected by pO(2). A spatial separation of at least twice this resolution is necessary to correctly identify a change in pO(2) level. In addition, the pO(2) values are blurred by uncertainties arising from spectral dimensions. Blurring due to noise and low resolution modulates the pO(2) levels at the boundaries of hypoxic and normoxic regions resulting in higher apparent pO(2) levels in hypoxic regions. Therefore, specification of intrinsic resolution and pO(2) uncertainties are necessary to interpret digitally processed pO(2) illustrations.     

Topological Factors Derived from Bohmian Mechanics

We derive for Bohmian mechanics topological factors for quantum systems with a multiply-connected configuration space $$ \mathcal{Q}. $$ These include nonabelian factors corresponding to what we call holonomy-twisted representations of the fundamental group of $$ \mathcal{Q}. $$ We employ wave functions on the universal covering space of $$ \mathcal{Q}. $$ As a byproduct of our analysis, we obtain an explanation, within the framework of Bohmian mechanics, of the fact that the wave function of a system of identical particles is either symmetric or anti-symmetric. Communicated by Yosi Avron Submitted: 21/06/2005 Revised: 10/01/2006 Accepted: 27/01/2006     

An iterative substructuring algorithm for equilibrium equations

Summary The topic of iterative substructuring methods, and more generally domain decomposition methods, has been extensively studied over the past few years, and the topic is well advanced with respect to first and second order elliptic problems. However, relatively little work has been done on more general constrained least squares problems (or equivalent formulations) involving equilibrium equations such as those arising, for example, in realistic structural analysis applications. The potential is good for effective use of iterative algorithms on these problems, but such methods are still far from being competitive with direct methods in industrial codes. The purpose of this paper is to investigate an order reducing, preconditioned conjugate gradient method proposed by Barlow, Nichols and Plemmons for solving problems of this type. The relationships between this method and nullspace methods, such as the force method for structures and the dual variable method for fluids, are examined. Convergence properties are discussed in relation to recent optimality results for Varga's theory ofp-cyclic SOR. We suggest a mixed approach for solving equilibrium equations, consisting of both direct reduction in the substructures and the conjugate gradient iterative algorithm to complete the computations.Dedicated to R. S. Varga on the occasion of his 60th birthdayResearch completed while pursuing graduate studies sponsored by the Department of Mathematical Sciences, US Air Force Academy, CO, and funded by the Air Force Institute of Technology, WPAFB, OHResearch supported by the Air Force under grant no. AFOSR-88-0285 and by the National Science Foundation under grant no. DMS-89-02121     

Efficiency of electrostatic air moving devices

An ion-driven gas flow is characterized by the breakdown of a gas into ions in the presence of a high electric potential. Ions flow due to the potential gradient. Mass transfer motivates bulk airflow. In the current study, an ionic air moving device was constructed using needles as ion sources, and a ring as collector. Airflow and efficiency were evaluated at various ring widths and with various numbers of ionization sites. Efficiency was seen to increase with ring width if airflow and distance was held constant and also increased with the number of ionization sites when airflow was held constant.     

Tensor Decomposition With Generalized Lasso Penalties

We present an approach for penalized tensor decomposition (PTD) that estimates smoothly varying latent factors in multiway data. This generalizes existing work on sparse tensor decomposition and penalized matrix decompositions, in a manner parallel to the generalized lasso for regression and smoothing problems. Our approach presents many nontrivial challenges at the intersection of modeling and computation, which are studied in detail. An efficient coordinate-wise optimization algorithm for PTD is presented, and its convergence properties are characterized. The method is applied both to simulated data and real data on flu hospitalizations in Texas and motion-capture data from video cameras. These results show that our penalized tensor decomposition can offer major improvements on existing methods for analyzing multiway data that exhibit smooth spatial or temporal features.     

Use of Induced Circularly Polarized Luminescence (CPL) from Racemic D3 Lanthanide Complexes to Determine the Absolute Configuration of Amino Acids

The perturbation of the racemic equilibrium of luminescent D₃ lanthanide(III) complexes by added chiral agents, such as amino acids, may be a useful technique for determining the absolute configuration of the added species. It is shown in this work, however, that simple interpretation of the equilibrium shift of racemic tris-terdentate complexes of Tb(III) with 2,6-pyridine-dicarboxylate by amino acids, as measured by the sign of the resultant circularly polarized luminescence (CPL) in terms of specific structural characteristics is not possible. CPL results for a number of derivatized amino acids are also presented, and some insights into the nature of the chiral discriminatory forces that might be exploited in this kind of study are discussed.     

Conductivity variations in composites of α-zirconium phosphate and fumed silica

Composite proton-conducting solid electrolytes have been formed from α-zirconium phosphate (α-Zr(HPO₄)₂·H₂O, α-ZrP) and high surface area non-porous fumed silica in varying mole ratios. Conductivity variations as a function of temperature and relative humidity have been characterised and compared to that for a similarly prepared delaminated ZrP (no silica). Conductivities increase with relative humidity and E_a decreases at high silica mole fractions. Conduction is via exposed lamellar surfaces and other microstructural imperfections in the composites.