Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids

Mayer-sampling Monte Carlo (MSMC) has enabled computation of higher-order virial coefficients than previously possible for a variety of potential models, but it is not required for computation of the entire virial coefficient for models that are spherically symmetric: approximations that result from the hypernetted-chain (HNC) or Percus–Yevick (PY) integral-equation theories in conjunction with the compressibility equation (c) or virial equation (v) can be computed quickly by fast Fourier transforms. For the fourth and fifth virial coefficients of the Lennard–Jones potential (with parameters σ and ε), we demonstrate that the corrections to each of the four approximations (HNC(c), HNC(v), PY(c), and PY(v)) are faster to compute to a desired precision by MSMC than the full coefficient itself, with the exception of the PY(v) correction at fifth order, and that the optimal decomposition with regard to precision can be identified using a fraction of the steps required to obtain precise virial coefficients. At reduced temperatures kT/ε greater than 4, the PY(c) correction is fastest to compute by MSMC at both fourth and fifth orders. For lower temperatures, the HNC(v) decomposition is most efficient at fourth order, while the HNC(c) decomposition is most efficient at fifth order. These results are specific to the Lennard–Jones potential, but the method for determining the optimal decomposition is applicable to any spherically symmetric potential.     

Nontrivial Solutions of p-Superlinear p-Laplacian Problems

We obtain nontrivial solutions for a class of p-Laplacian problems that are p-superlinear at infinity and nonresonant at zero. The proof is based on showing that the associated variational function has a (generalized) local linking near the origin and makes use of a new sequence of min-max eigenvalues of the p-Laplacian defined using the Yang index.     

The role of index bonds in universal currency hedging

This study examines the demand for index bonds and their role in hedging risky asset returns against currency risks in a complete market where equity is not hedged against inflation risk. Avellaneda's uncertain volatility model with non-constant coefficients to describe equity price variation, forward price variation, index bond price variation and rate of inflation, together with Merton's intertemporal portfolio choice model, are utilized to enable an investor to choose an optimal portfolio consisting of equity, nominal bonds and index bonds when the rate of inflation is uncertain. A hedge ratio is universal if investors in different countries hedge against currency risk to the same extent. Three universal hedge ratios (UHRs) are defined with respect to the investor's total demand for index bonds, hedging risky asset returns (i.e. equity and nominal bonds) against currency risk, which are not held for hedging purposes. These UHRs are hedge positions in foreign index bond portfolios, stated as a fraction of the national market portfolio. At equilibrium all the three UHRs are comparable to Black's corrected equilibrium hedging ratio. The Cameron-Martin-Girsanov theorem is applied to show that the Radon-Nikodym derivative given under a P -martingale, the investor's exchange rate (product of the two currencies) is a martingale. Therefore the investors can agree on a common hedging strategy to trade exchange rate risk irrespective of investor nationality. This makes the choice of the measurement currency irrelevant and the hedge ratio universal without affecting their values.     

Diffusive spin dynamics in ferromagnetic thin films with a Rashba interaction

In a ferromagnetic metal layer, the coupled charge and spin diffusion equations are obtained in the presence of both Rashba spin-orbit interaction and magnetism. The misalignment between the magnetization and the nonequilibrium spin density induced by the Rashba field gives rise to Rashba spin torque acting on the ferromagnetic order parameter. In a general form, we find that the Rashba torque consists of both in-plane and out-of-plane components, i.e., T=T(perpendicular)y^×m^+T(parallel)m^×(y^×m^). Numerical simulations on a two-dimensional nanowire consider the impact of diffusion on the Rashba torque and reveal a large enhancement to the ratio T(parallel)/T(perpendicular) for thin wires. Our theory provides an explanation for the mechanism driving the magnetization switching in a single ferromagnet as observed in the recent experiments.     

Reductive decomposition of a diazonium intermediate by dithiothreitol affects the determination of NOS turnover rates

Accurate determination of nitrite either as such or as the breakdown product of nitric oxide (NO) is critical in a host of enzymatic reactions in various settings addressing structure-function relationships, as well as mechanisms and kinetics of molecular operation of enzymes. The most common way to quantify nitrite, for instance in nitric oxide synthase (NOS) mechanistic investigations, is the spectrophotometric assay based on the Griess reaction through external standard calibration. This assay is based on a two-step diazotization reaction, in which a cationic diazonium derivative of sulfanilamide is formed as intermediate before the final absorbing azo-product. We show that this intermediate is very sensitive to reducing agents that may be transferred from the reaction media under investigation. The interaction of this vital intermediate with the reducing agent, dithiothreitol (DTT), which is widely used in NOS reactions, is characterized by both electrochemical and spectroscopic means. The effect of DTT on the performance of external calibration, both in sample recovery studies and in actual NOS reactions, is presented. Finally an alternative method of standard additions, which partially compensates for the accuracy and sensitivity problems of external calibration, is proposed and discussed.     

A comparative study of aqueous DMSO mixtures by computer simulations and integral equation theories

ABSTRACT

Several computer simulation studies of aqueous-dimethylsulfoxide with different force field models, and conducted by different authors, point out to an anomalous depressing of second and third neighbour correlations of the water–water radial distribution functions. This seemingly universal feature can be interpreted as the formation of linear water clusters. We test here the ability of liquid state integral equation theories to reproduce this feature. It is found that the incorporation of the water bridge diagram function is required to reproduce this feature. These theories are generally unable to properly reproduce atom–atom distribution functions. However, the near-ideal Kirkwood–Buff integrals are relatively well reproduced. We compute the X-ray scattering function and compare with available experimental results, with the particular focus to explain why these data do not reproduce the cluster pre-peak observed in the water–water structure factor.     

Investigating molecular charge transfer complexes with a low temperature scanning tunneling microscope

Electron donor-acceptor molecular charge transfer complexes (CTCs) formed by alpha-sexithiophene (6T) and tetrafluoro-tetracyano-quinodimethane (F4TCNQ) on a Au(111) surface are investigated by scanning tunneling microscopy, spectroscopy, and spectroscopic imaging at 6 K. New hybrid molecular orbitals are formed in the CTCs, and the highest occupied molecular orbital of the CTC is mainly located on the electron accepting F4TCNQ while the lowest unoccupied molecular orbital is predominantly positioned on the electron donating 6T. We observed the conductance switching of F4TCNQ inside CTCs, which may find potential applications in novel molecular device operations.     

Parallel asynchronous focal plane array processing

A new approach to focal plane processing based on silicon injection mode devices is suggested. These devices provide a natural basis for parallel asynchronous focal plane image preprocessing. The simplicity and novel properties of the devices would permit an independent analog processing channel to be dedicated to every pixel. A laminar architecture built from arrays of the devices would form a two-dimensional (2-D) array processor with a 2-D array of inputs located directly behind the focal plane detector array. A 2-D image data stream would propagate in neuronlike asynchronous pulse coded form through the laminar processor. No multiplexing, digitization or serial processing would occur in the preprocessing stage. High performance is expected because approximately linear pulse coding has already been observed for input currents ranging over six orders of magnitude down to one picoampere with noise referred to input of about 10 femtoamperes. Very low power requirements suggest utility in space and in conjunction with very large arrays. Multispectral processing is possible because of compatibility with the cryogenic environment of high performance infrared detectors.     

Observation of B --> K(+/-) pi(0) and B --> (K)0 pi(0), and evidence for B --> pi(+)pi(-)

We have studied charmless hadronic decays of B mesons into two-body final states with kaons and pions and observe three new processes with the following branching fractions: beta(B-->pi(+)pi(-)) = (4.3(+1. 6)(-1.4)+/-0.5)x10(-6), beta(B-->K(0)pi(0)) = (14.6(+5.9+2.4)(-5.1-3. 3))x10(-6), and beta(B-->K(+)/-pi(0)) = (11.6(+3.0+1.4)(-2.7-1.3))x10(-6). We also update our previous measurements for the decays B-->K(+)/-pi(-/+) and B+/--->K(0)pi(+/-).