Coxeter groups A4, B4 and D4 for two-qubit systems

The Coxeter–Weyl groups W(A₄), W(B₄), and W(D₄) have proven very useful for two-qubit systems in quantum information theory. A simple technique is employed to construct the unitary matrix representations of the groups, based on quaternionic transformation of the usual reflection matrices. The von Neumann entropy of each reduced density matrix is calculated. It is shown that these unitary matrix representations are naturally related to various universal quantum gates and they lead to entangled states. Canonical decomposition of generators in terms of fundamental gate representations is given to construct the quantum circuits.     

Atomistic simulations of nonequilibrium crystal-growth kinetics from alloy melts

Nonequilibrium kinetic properties of alloy crystal-melt interfaces are calculated by molecular-dynamics simulations. The relationships between the interface velocity, thermodynamic driving force, and solute partition coefficient are computed and analyzed within the framework of kinetic theories accounting for solute trapping and solute drag. The results show a transition to complete solute trapping at high growth velocities, establish appreciable solute drag at low growth velocities, and provide insights into the nature of crystalline anisotropies and solute effects on interface mobilities.     

High-density targeting of a viral multifunctional nanoplatform to a pathogenic, biofilm-forming bacterium

Nanomedicine directed at diagnosis and treatment of infections can benefit from innovations that have substantially increased the variety of available multifunctional nanoplatforms. Here, we targeted a spherical, icosahedral viral nanoplatform to a pathogenic, biofilm-forming bacterium, Staphylococcus aureus. Density of binding mediated through specific protein-ligand interactions exceeded the density expected for a planar, hexagonally close-packed array. A multifunctionalized viral protein cage was used to load imaging agents (fluorophore and MRI contrast agent) onto cells. The fluorescence-imaging capability allowed for direct observation of penetration of the nanoplatform into an S. aureus biofilm. These results demonstrate that multifunctional nanoplatforms based on protein cage architectures have significant potential as tools for both diagnosis and targeted treatment of recalcitrant bacterial infections.     

An Immobilized‐Dirhodium Hollow‐Fiber Flow Reactor for Scalable and Sustainable C−H Functionalization in Continuous Flow

A scalable flow reactor is demonstrated for enantioselective and regioselective rhodium carbene reactions (cyclopropanation and C?H functionalization) by developing cascade reaction methods employing a microfluidic flow reactor system containing immobilized dirhodium catalysts in conjunction with the flow synthesis of diazo compounds. This allows the utilization of the energetic diazo compounds in a safe manner and the recycling of the dirhodium catalysts multiple times. This approach is amenable to application in a bulk‐scale synthesis employing asymmetric C?H functionalization by stacking multiple fibers in one reactor module. The products from this sequential flow–flow reactor are compared with a conventional batch reactor or flow–batch reactor in terms of yield, regioselectivity, and enantioselectivity.     

Highly Bright White Organic Light-Emitting Diode

A highly bright white organic light-emitting diode (OLED) was realized by using a highly bright blue emitting layer, 1,7-diphenyl-4-biphenyl-3,5-dimethyl-l,7-dihydrodipyrazolo[3,4-b;4',3'-e]pyridine (PAP-Ph), together with a 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4H-pyran (DCM)-doped Alq [tris(8-hydroxyquinolinato) aluminum (Ⅲ)] layer to provide the blue, red and green emission for color mixing. With appropriate thickness control, the white-light OLED has a performance that reaches 24700 cd/m2 at 15 V, 1.93 lm/W at 6.5 V, and ＞300 cd/m2 at 7.7 mA/em2. The Commission Internationale de l'Eclairage (CIE) coordinates of the emitted light vary in a very small range, from (0.35, 0.34) to (0.34, 0.35), when forward voltages change from 6 to 12 V.     

In situ molecular spectroscopic evidence for CO2 intercalation into montmorillonite in supercritical carbon dioxide

The interaction of anhydrous supercritical CO(2) (scCO(2)) with both kaolinite and ~1W (i.e., close to but less than one layer of hydration) calcium-saturated montmorillonite was investigated under conditions relevant to geologic carbon sequestration (50 °C and 90 bar). The CO(2) molecular environment was probed in situ using a combination of three novel high-pressure techniques: X-ray diffraction, magic angle spinning nuclear magnetic resonance spectroscopy, and attenuated total reflection infrared spectroscopy. We report the first direct evidence that the expansion of montmorillonite under scCO(2) conditions is due to CO(2) migration into the interlayer. Intercalated CO(2) molecules are rotationally constrained and do not appear to react with waters to form bicarbonate or carbonic acid. In contrast, CO(2) does not intercalate into kaolinite. The findings show that predicting the seal integrity of caprock will have complex dependence on clay mineralogy and hydration state.     

Test of the universal scaling law for the diffusion coefficient in liquid metals

The recently proposed scaling law relating the diffusion coefficient and the excess entropy of a liquid [M. Dzugutov, Nature (London) 381, 137 (1996)] is tested for several metals using molecular dynamics simulations. Interatomic potentials derived from the embedded atom method are used to study Ag, Au, Cu, Ni, Pd, Pt, Ni(3)Al, and AuPt and the angular dependent Stillinger-Weber form is used to investigate Si.     

Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys

Although the properties of crystal-melt interfaces have been extensively studied in pure materials, effects of alloying on the interfacial free energy remain relatively poorly understood. In this work we make use of Monte Carlo computer simulations for model binary Lennard-Jones alloys to explore the effects which variations in atomic-size mismatch and the chemical contributions to mixing energies have upon density and composition profiles, as well as the resulting magnitudes of equilibrium adsorption coefficients in concentrated alloys. We study four different model systems covering a range of chemical and size mismatch, finding relatively small adsorption values which are nevertheless statistically different from zero.     

A comparison of tracer and PIV results in visualizing water flow around a cylinder close to the free surface

 Sheridan et al. (1997) have recently published particle-image-velocimetry (PIV) results showing water flow patterns around a cylinder at various values of shallow immersion. These results have been compared with a turbulent-flow tracer study of some of the same flow configurations. In shallow-immersion cylinder comparison tests, the streaklines of the tracer technique offer a virtually identical impression of the principal flow characteristics when compared with the PIV velocity vectors. Received: 30 March 1998/Accepted: 9 April 1999