A molecular dynamics study of the swelling patterns of Na/Cs-montmorillonites and the hydration of interlayer cations

We report on a molecular dynamics study of the swelling patterns of an Na-rich/Cs-poor montomorillonite and a Csmontomorillonite.The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer.The simulations reproduce the swelling patterns of the Na and Cs-montomorillonite,suggesting a mechanism of its hydration different from that of the montomorillonite.In addition,we find that the differences in size and hydration energy of Na and Cs ions have strong implications for the structure and the internal energy of interlayer water.In particular,our results indicate that the hydrate difference in the presence of coexistent Na and Cs has a larger influence on the behavior of a clay-water system.For Na-rich/Cs-poor montomorillonite,the hydration energy values of Na ions and water molecules each have a dramatic increase compared with those in Na-montomorillonite on the interlayer spacing,and the hydration energy values of Cs ions and water molecules decrease somewhat compared with those in Cs-montomorillonite.

A quantum network for implementation of the optimal quantum cloning

This paper presents a quantum network to implement the optimal 1→2 quantum cloning in 2 dimensions, including the optimal asymmetric universal, the optimal symmetric phase-covariant, and the asymmetric real state cloning. By only choosing different angles of the single-qubit rotations, the quantum network can implement three optimal quantum cloning.

Effects of signal modulation and coloured cross-correlation of coloured noises on the diffusion of a harmonic oscillator

The diffusion in a harmonic oscillator driven by coloured noises ξ（t） and η（t） with coloured cross-correlation in which one of the noises is modulated by a biased periodic signal is investigated. The exact expression of diffusion coefficient d as a function of noise parameter, signal parameter, and oscillator frequency is derived. The findings in this paper are as follows. 1） The curves of d versus noise intensity D and d versus noises cross-correlation time z3 exist as two different phases. The transition between the two phases arises from the change of the cross-correlation coefficient A of the two Ornstein-Uhlenbeck （O-U） noises. 2） Changing the value of T3, the curves of d versus Q, the intensity of colored noise that is modulated by the signal, can transform from a phase having a minimum to a monotonic phase. 3） Changing the value of signal amplitude A, d versus Q curves can transform from a phase having a minimum to a monotonic phase. The above-mentioned results demonstrate that a like noise-induced transition appears in the model.

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As_2 molecule

The potential energy curves （PECs） of four electronic states （X^1∑g＋, e^3△u, a3∑^-u, and d3Лg） of an As2 molecule are investigated employing the complete active space self-consistent field （CASSCF） method followed by the valence internally contracted multireference configuration interaction （MRCI） approach in conjunction with the correlation-consistent aug-cc- pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pVSZ basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters （Te, Re, ωe, ωeXe, ωeye, ae, βe, γe, and Be） of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d3Hg electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate.

Accurate ab initio study of low-lying electronic states of phosphorus nitride radical

This paper employs the highly accurate valence internally contracted multireference configuration interaction method to investigate the potential energy curves （PECs） for the ground state （X^1 ∑^＋） and two low-lying excited states （A^1∏ and D^1 △ of phosphorus nitride （PN） radical with the correlation-consistent basis set, aug-cc-pV6Z, in the valence range. Relativistic effects are considered in these calculations. The spectroscopic constants of the X^1 ∑^＋ and A^1∏ states are calculated based on the PECs, and the results are in good accord with the available experimental data. The first 30 vibrational states for the X^1 ∑^＋ state and the first 40 vibrational states for the A^1∏ state are determined when J = 0. For each vibrational state, molecular constants G（v）, B（v） and D（v） are also attained.

Cross-Correlation of Station-to-Station Free Surface Elevation Time Series for Breaking Water Waves

Free surface elevation time series of breaking water waves were measured in a laboratory flume. This was done in order to analyze changes in wave characteristics as the waves propagated from deep water to the shore. A pair of parallel- wire capacitive wave gages was used to simultaneously measure free surface elevations at different positions along the flume. One gage was kept fixed near the wave generator to provide a reference while the other was moved in steps of 0.1 m in the vicinity of the break point. Data from these two wave gages measured at the same time constitute station-to-station free surface elevation time series. Fast Fourier Transform (FFT) based cross-correlation techniques were employed to determine the time lag between each pair of the time series. The time lag was used to compute the phase shift between the reference wave gage and that at various points along the flume. Phase differences between two points spaced 0.1 m apart were used to calculate local mean wave phase velocity for a point that lies in the middle. Results show that moving from deep water to shallow water, the measured mean phase velocity decreases almost linearly from about 1.75 m/s to about 1.50 m/s at the break point. Just after the break point, wave phase velocity abruptly increases to a maximum value of 1.87 m/s observed at a position 30 cm downstream of the break point. Thereafter, the phase velocity decreases, reaching a minimum of about 1.30 m/s.

Stochastic resonance in a single-mode laser driven by frequency modulated signal and coloured noises

By adding frequency modulated signals to the intensity equation of gain noise model of the single-mode laser driven by two coloured noises which are correlated, this paper uses the linear approximation method to calculate the power spectrum and signal-to-noise ratio （SNR） of the laser intensity. The results show that the SNR appears typical stochastic resonance with the variation of intensity of the pump noise and quantum noise. As the amplitude of a modulated signal has effects on the SNR, it shows suppression, monotone increasing, stochastic resonance, and multiple stochastic resonance with the variation of the frequency of a carrier signal and modulated signal.

Economical phase-covariant cloning with multiclones

This paper presents a very simple method to derive the explicit transformations of the optimal economical 1 to M phase-covariant cloning. The fidelity of clones reaches the theoretic bound [D＇Ar]ano G M and Macchiavello C 2003 Phys. Rev. A 67 042306]. The derived transformations cover the previous contributions [Delgado Y, Lamata Let al, 2007 Phys. Rev. Lett. 98 150502] in which M must be odd.

Deriving the coronal hole electron temperature: electron density dependent ionization / recombination considerations

Comparison of appropriate theoretically derived line ratios with observational data can yield estimates of a plasma＇s physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the assumption of excitation by electrons/protons followed by radiative decay. Furthermore, it is normal to use the so-called coronal approximation, i.e. one only considers ionization and recombination to and from the ground-state. A more accurate treatment is to include ionization/recombination to and from metastable levels. Here, we apply this to two lines from adjacent ionization stages, Mg IX 368A and Mg × 625A, which has been shown to be a very useful temperature diagnostic. At densities typical of coronal hole conditions, the difference between the electron temperature derived assuming the zero density limit compared with the electron density dependent ionization/recombination is small. This, however, is not the case for flares where the electron density is orders of magnitude larger. The derived temperature for the coronal hole at solar maximum is around 1.04MK compared to just below 0.82MK at solar minimum.

Synthesis and optical properties of two novel ZnO flowerlike and spindlelike nanostructures

A new aqueous chemical growth method for generation of ZnO flowerlike and spindlelike nanostructures, transformed from layered basic zinc acetate （LBZA） nanobelts, is developed. The novel as-synthesized ZnO flowerlike and spindlelike nanostructures are mainly due to the pH. They are characterized using X-ray diffraction （XRD） and scanning electron microscopy （SEM）. The X-ray diffraction peaks indicate that these ZnO nanostructures prefer to grow along the C-axis. Photoluminescence （PL） measurements show that the ZnO flowerlike nanostructures have strong ultraviolet （UV） emission properties at 380 rim, while no defect-related visible emission can be detected. The good performance for photoluminescence emission makes the ZnO flowerlike nanostructures to be promising candidates for photonic and electronic device applications.

Preparation and Characterization of Anthracenecarboxylic Acid Doped Polyaniline Thin Films

Doped polyaniline films were prepared with electrochemistry method. A small conjugated molecule; anthracenecarboxylic acid （2-ACA）, was used as the dopant, considering its electrical activeness due to the conjugated π-π structure. Film morphology of doped and undoped polyaniline samples was investigated. The corresponding changes in optical and electrical properties after ACA doping were discussed. By measuring and calculating their energy level distribution, a promising application of polyaniline thin films as buffer layer in optic-electric devices is expectable.

Controlled teleportation of an unknown 3D two-particle state via 3D partially entangled states

A scheme is presented to realize the controlled teleportation of an unknown three dimensional(3D) two-particle state by using a non-maximally entangled two-particle state and a non-maximally entangled three-particle state in the 3D space as the quantum channels,and one of the particles in the channels is used as the controlled particle.Analysis shows that when the quantum channels are of maximal entanglement,namely the channels are composed of a 3D Bell state and a 3D GHZ state,the total success probability of the controlled teleportation can reach 1.And this scheme can be expanded to control the teleportation of an unknown D-dimensional two-particle state.

Preparation by chemical co-precipitation, spectral and electrical characteristics of neodymium orthophosphate nanoparticles

Nanoparticles of neodymium orthophosphate （NdPO4） were prepared through a facile wet co-precipitation technique. The X-ray diffraction （XRD） studies revealed the material belonging to monoclinic monazite phase with crystallite size of 30.8 nm. Scanning electron microscopic studies showed that the material was composed of a large number of agglomerated spherical particles having grain size of 92 nm. Thermogravimetric analysis suggested that the structural phase transition was seen above 800 °C. The spectroscopic investigations were carried out using Fourier transform infrared spectroscopy （FTIR）. UV-VIS-NIR ab-sorption spectrophotometer showed various transitions from the ground state 4I9/2 to various excited states within the 4f shell and the optical band gap came out to be 3.3 eV. The dielectric constant （ε′）, dielectric loss （tanδ） and ac conductivity ln（σac） were measured in the frequency range of 5 kHz to 1 MHz and in the temperature range of 40 to 500 °C. The dielectric measurement suggested that there was a shift in the value of transition temperature （Tc）, thereby indicating relaxor behaviour of the material. The activation energy value decreased with increase in frequency, thereby suggesting the role of mixed ionic-polaronic conduc-tivity.

Electron scattering by O_2 at intermediate and high energies

A complex optical model potential correlated by the concept of bonded atoms, which considers the overlapping effect of electron clouds between two atoms in a molecule, is firstly employed to calculate the absolute differential cross sections, the integrated and momentum transfer cross sections for electrons scattered by O2 at