Comparison of the precision of estimation of copolymerization reactivity ratios by current methods

Six recently proposed methods for analyzing copolymerization composition data have been compared to a nonlinear least-squares analysis to ascertain the precision of the six methods in determining reactivity ratios. Data used were simulated for five hypothetical monomer pairs with three different types of experiment design and contained error structures similar to those observed experimentally. The results of the comparisons suggest that retrospective analyses of existing copolymerization data should only be done with a nonlinear least-squares analysis. For new data, the design of experiments is of great importance, and when done properly allows the use of some of the linear least-squares methods of analysis.     

Hestenes' Tetrad and Spin Connections

Defining a spin connection is necessary for formulating Dirac's bispinor equation in a curved space-time. Hestenes has shown that a bispinor field is equivalent to an orthonormal tetrad of vector fields together with a complex scalar field. In this paper, we show that using Hestenes' tetrad for the spin connection in a Riemannian space-time leads to a Yang-Mills formulation of the Dirac Lagrangian in which the bispinor field Ψ is mapped to a set of SL(2,R)× U(1) gauge potentials F_α^K and a complex scalar field ρ. This result was previously proved for a Minkowski space-time using Fierz identities. As an application we derive several different non-Riemannian spin connections found in the literature directly from an arbitrary linear connection acting on the tensor fields (F_α^K, ρ). We also derive spin connections for which Dirac's bispinor equation is form invariant. Previous work has not considered form invariance of the Dirac equation as a criterion for defining a general spin connection.     

Recovery of spectral features readout with frequency-chirped laser fields

A data-processing technique is proposed for use with conventional frequency-chirped absorption spectroscopy to ensure accurate mapping of spectral features into time-domain signatures with arbitrarily fast readout chirp rates. This technique recovers the spectrum from a signal that is distorted owing to the fast chirp rate and therefore facilitates fast measurement of the spectral features over a broad spectral range with high resolution. Both numerical simulations and experimental results are presented.     

Negative thermal expansion in ZrW2O8: mechanisms, rigid unit modes, and neutron total scattering

The local structure of the low-temperature ordered phase of the negative thermal expansion (NTE) material has been investigated by reverse Monte Carlo (RMC) modeling of neutron total scattering data. We obtain, for the first time, quantitative measurements of the extent to which the and polyhedra move as rigid units, and we show that these values are consistent with the predictions of rigid unit mode theory. We suggest that rigid unit modes are associated with the NTE. Our results do not support a recent interpretation of x-ray-absorption fine structure spectroscopy data in terms of a larger rigid structural component involving the Zr-O-W linkage.     

Measuring the phase of vibration of spheres in a viscoelastic medium as an image contrast modality

Detection of calcifications in breast is an important problem in the diagnosis of breast cancer. Vibro-acoustography is a recently developed method that uses the radiation force of ultrasound to create images of the mechanical response of an object at a low frequency using the magnitude or phase of the response. Small spheres are used to explore the use of the phase of vibration as a contrast modality for use in detection and identification of calcifications in breast tissue. An experiment is presented to measure the magnitude and phase of vibration at different frequencies. The theoretical and experimental results are compared for spheres of two different sizes. Phase images are shown in which five spheres of different density can be clearly distinguished from each other. With phase measurements and images, it is demonstrated that predictable image contrast exists for spheres of different density embedded in a viscoelastic medium.     

Phonons from powder diffraction: a quantitative model-independent evaluation

We describe a model-independent approach for the extraction of detailed lattice dynamics information from neutron powder diffraction data, based on a statistical analysis of atomistic configurations generated using reverse Monte Carlo structural refinement. Phonon dispersion curves for MgO extracted in this way are shown to reproduce many of the important features found in those determined independently using neutron triple-axis spectroscopy. By means of molecular dynamics simulations, we quantify the extent to which the diffraction data are sensitive to lattice dynamics in this system.     

Determination of molecular parameters for 1,3-butadiene and propylene using infrared tunable diode laser absorption spectroscopy

A technique has been developed for the determination of molecular parameters, including infrared absorption line positions, strengths, and nitrogen-broadened half-widths for 1,3-butadiene (C(4)H(6)) and propylene (C(3)H(6)). The parameters for these two molecules are required for quantitation using Tunable Diode Laser Absorption Spectroscopy (TDLAS). These molecules have populations of highly overlapping infrared absorption lines in their room temperature spectra. The technique reported here provides a procedure for estimating the molecular parameters for these overlapping absorption lines from quantitative reference spectra taken with the TDLAS instrument at different pressures and concentrations. The system was developed for the quantitation of gaseous constituents in a single puff of cigarette smoke and this paper will describe the procedure and some of the factors that influence the accuracy of quantitation for 1,3-butadiene, including the approach taken to minimize the adverse effects of the absorption due to propylene in the same spectral region.