The low-frequency sound speed of fluid-like gas-bearing sediments

The low-frequency sound speed in a fluid-like kaolinite sediment containing air bubbles was measured using an acoustic resonator technique and found to be 114 ms with negligible dispersion between 100 and 400 Hz. The sediment's void fraction and bubble size distribution was determined from volumetric images obtained from x-ray computed tomography scans. A simplified version of Wood's effective medium model, which is dependent only upon the ambient pressure, the void fraction, the sediment's bulk mass density, and the assumption that all the bubbles are smaller than resonance size at the highest frequency of interest, described the measured sound speed.     

Ab initio molecular orbital study of energies and conformers of 3,4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4H-1,3-dithiin,and 2,3-dihydro-1,4-dithiin

Optimized geometries and energies for 3,4-dihydro-1,2-dithiin ( 1 ), 3,6-dihydro-1,2-dithiin ( 2 ), 4H-1,3-dithiin ( 3 ), and 2,3-dihydro-1,4-dithiin ( 4 ) were calculated using ab initio 6-31G* and MP2/6-31G*//6-31G* methods. At the MP2/6-31G*//6-31G* level, the half-chair conformer of 4 is more stable than those of 1 , 2 , and 3 by 2.5, 3.5, and 3.6 kcal/mol, respectively. The half-chair conformers of 1 , 2 , 3 , and 4 are 2.9, 7.1, 2.0, and 5.6 kcal/mol, respectively, more stable than their boat conformers. The calculated half-chair structures of 1 – 4 are compared with the calculated chair conformer of cyclohexane and the half-chair structures for cyclohexene, 3,4-dihydro-1,2-dioxin ( 5 ), 3,6-dihydro-1,2-dioxin ( 6 ), 4H-1,3-dioxin ( 7 ), and 2,3-dihydro-1,4-dioxin ( 8 ). © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1064–1071, 1998     

Aminolysis kinetics of model and polymer-bound anhydride moieties in low- and high-viscosity media

This study examines the legitimacy of using the reaction kinetics of low molecular weight model compounds in solution to predict the chemical kinetics of polymer-bound species in a homogeneous melt. The reaction under study takes place between an aliphatic secondary amine, diisooctadecylamine (DiOA), and a 5-membered anhydride ring, saturated maleic anhydride (MA), forming an amic acid product. The MA species was present as a pendant graft on either a model compound, dodecane-g-(maleic anhydride) (dodecane-g-MA), or a polymer chain, linear low-density polyethylene-g-(maleic anhydride) (LLDPE-g-MA). Pseudo-second-order kinetics of the anhydride consumption are followed by infrared spectroscopy, either in situ in dodecane solution or by scanning frozen film samples taken from a linear low-density polyethylene melt. It was found that the LLDPE-g-MA/DiOA system reacted at a slightly slower rate than the dodecane-g-MA/DiOA system in the low-viscosity solution at 140°C. In the melt, the dodecane-g-MA/DiOA system experienced a small decrease in the overall reaction rate compared to the same reaction carried out in dodecane. However, the LLDPE-g-MA/DiOA system underwent a 65% decrease in the observed second-order rate constant on going from a solution to the melt. To explain these phenomena, the effects of diffusion, miscibility, and chain entanglements in the melt are examined here. © 1998 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 36: 1573–1582, 1998     

Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials

The implementation of parallel molecular dynamics techniques is discussed in the context of the simulation of single-site anisotropic potentials. We describe the use of both replicated data and domain decomposition approaches to molecular dynamics and present results for systems of up to 65536 Gay-Berne molecules on a range of parallel computers (Transtech i860/XP Paramid, Intel iPSC/860 Hypercube, Cray T3D). We find that excellent parallel speed-ups are possible for both techniques, with the domain decomposition method found to be the most efficient for the largest systems studied. © 1997 by John Wiley & Sons, Inc.     

A partition approach to Vizing's conjecture

In 1963, Vizing [Vichysl.Sistemy 9 (1963), 30–43] conjectured that γ(G × H) ≥ γ(G)γ(H), where G × H denotes the cartesian product of graphs, and γ(G) is the domination number. In this paper we define the extraction number x(G) and we prove that P₂(G) ≤ x(G), and γ(G × H) ≥ x(G)γ(H), where P₂(G) is the 2-packing number of G. Though the equality x(G) = γ(G) is proven to hold in several classes of graphs, we construct an infinite family of graphs which do not satisfy this condition. Also, we show the following lower bound: γ(G × H) ≥ γ(G)P₂(H) + P₂(G)(γ(H) − P₂(H)). © 1996 John Wiley & Sons, Inc.     

15N-Azides as practical and effective tags for developing long-lived hyperpolarized agents

Azide moieties, unique linear species containing three nitrogen atoms, represent an attractive class of molecular tag for hyperpolarized magnetic resonance imaging (HP-MRI). Here we demonstrate (¹⁵N)₃-azide-containing molecules exhibit long-lasting hyperpolarization lifetimes up to 9.8 min at 1 T with remarkably high polarization levels up to 11.6% in water, thus establishing (¹⁵N)₃-azide as a powerful spin storage for hyperpolarization. A single (¹⁵N)-labeled azide has also been examined as an effective alternative tag with long-lived hyperpolarization. A variety of biologically important molecules are studied in this work, including choline, glucose, amino acid, and drug derivatives, demonstrating great potential of ¹⁵N-labeled azides as universal hyperpolarized tags for nuclear magnetic resonance imaging applications.

This work demonstrates that ¹⁵N-labeled azides are practical and effective tags for developing long-lived hyperpolarized MRI agents and can offer hyperpolarization lifetimes up to 9.8 min at 1 T and high polarization levels up to 11.6% in water.     

In situ monitoring of hydrogen loss during pyrolysis of wood by neutron imaging

Hydrogen is an element of fundamental importance for energy but hard to quantify in bulk materials. Neutron radiography was used to map in situ loss of elemental hydrogen from beech tree wood samples during pyrolysis. The samples consisted of three wood cylinders (finished dowel or cut branch) of approximately 1 cm in length. The samples were pyrolyzed under vacuum in a furnace vessel that was placed inside a cold neutron imaging beamline using a temperature ramp of 5 °C/min from ambient up to 400 °C. Neutron radiographs with exposures of 30 s were sequentially recorded with a charge-coupled device over the course of the experiment. Relative absorbance/scattering of the neutron beam by each sample was based on intensity (or brightness) values as a function of pixel position. The much larger neutron cross section for hydrogen compared to carbon and oxygen enables almost direct conversion of neutron attenuation into sample hydrogen content for each time step during the pyrolysis experiment. Target and vessel temperatures were recorded concurrently with collection of the radiographs so that changes could be directly correlated to different states of pyrolysis. The most visible change appeared at the initial phase of the 400 °C plateau as evidenced by strong hydrogen loss and primarily diametric shrinking of the samples. The loss of elemental hydrogen between initial and final states of pyrolysis was estimated to be about 70%.     

Perforation of 5083-H116 Aluminum Armor Plates with Ogive-Nose Rods and 7.62 mm APM2 Bullets

We conducted an experimental and analytical study to understand the mechanisms and dominant parameters for ogive-nose rods and 7.62 mm APM2 bullets that perforate 5083-H116 aluminum armor plates. The 20-mm-diameter, 95-mm-long, ogive-nose, 197 g, hard steel rods were launched with a gas gun to striking velocities between 230–370 m/s. The 7.62-mm-diameter, 10.7 g, APM2 bullet consists of a brass jacket, lead filler, and a 5.25 g, ogive-nose, hard steel core. The brass and lead were stripped from the APM2 bullets by the targets, so we conducted ballistic experiments with both the APM2 bullets and only the hard steel cores. These projectiles were fired from a rifle to striking velocities between 480–950 m/s. Targets were 20, 40, and 60-mm-thick, where the 40 and 60-mm-thick targets were made up of layered 20-mm-thick plates in contact with each other. The measured ballistic-limit velocities for the APM2 bullets were 4, 6, and 12% smaller than that for the hard steel cores for the 20, 40, and 60-mm-thick targets, respectively. Thus, the brass jacket and lead filler had a relatively small effect on the perforation process. In addition, we conducted large strain, compression tests on the 5083-H116 aluminum plate material for input to perforation equations derived from a cavity-expansion model for the ogive-nose rods and steel core projectiles. Predictions for the rod and hard steel core projectiles are shown to be in good agreement with measured ballistic-limit and residual velocity data. These experimental results and perforation equations display the dominant problem parameters.     

The effect of titanium dioxide exposure on the thermal properties of Zebrafish (<Emphasis Type="Italic">Danio rerio</Emphasis>) bones

This article presents the changes in the thermal properties of the control and titanium dioxide (TiO₂), both nano and bulk exposed Zebrafish bones by using thermo analytical techniques. The result shows that the mass loss due to the thermal decomposition occurs in three distinct steps due to loss of water, organic and inorganic materials. The titanium dioxide exposed bones present a different thermal behaviour compared to the control bones. The residue masses are found to be increased due to titanium dioxide exposure. In particular, nano titanium dioxide exposure increases the residue mass level significantly (three fold) when compared to titanium dioxide bulk exposure. These thermal characteristics can be used as a qualitative method to check the metal oxide intoxication in biological samples.