Potential energy surfaces in algebraic molecular models using coherent states

The potential energy surfaces provided by the coherent states formalism for the case of interacting one-dimensional oscillators is investigated. The case of two interacting oscillators modelled with Morse potentials are considered in detail. First the traditional treatment is presented in order to identify the need to establish a new transformation between the parameters and the classical variables that allow the full Hamiltonian to be recovered. To this end the connection between the su(2) algebraic model and the usual treatment in configuration space was taken into account. It is shown that the coherent state approach when applied to recover the potential energy surface (PES) from a polyad preserving Hamiltonian is viable only in systems with a local mode behaviour. For molecules with a normal mode behaviour the approach is still valid, but the polyad must be broken in order to recover the PES. Our approach is evaluated through the calculation of the force constants for H₂O and CO₂, representative examples of local and normal behaviours.     

Surface aided replica exchange algorithm applied to the prewetting transition

A novel algorithm, termed surface aided replica exchange (SARE), was introduced in which the fluid–surface interaction was varied in order to generate different replicas in a particular ensemble. Exchange between replicas was allowed with a probability of acceptance obtained by imposing detailed balance. The method was implemented in a modified isothermal-isobaric ensemble that permitted precise characterization of the prewetting line of a simple adsorbed fluid. The prewetting line for each surface was characterized by computing the adsorption of the fluid as a function of pressure, and the wetting temperature estimated for each surface.     

Theoretical calculation of energy levels and radiative lifetimes of Tl I

Considering the perturbation, the results of theoretical calculation of five Rydberg series energy levels 6s2ns^2S1/2 （n = 7 - 20）, 6s^2nd^2D3/2 （n = 6 - 20）, 6s^2nd^2D5/2 （n = 6 - 20）, 6s^2np^2P1/2^0 （n = 7- 20）, and 6s^2np^2P3/2^0 （n = 7-20） for Tl I are presented using the weakest bound electron potential model （WBEPM） theory. Furthermore, the radiative lifetimes of this five series are also calculated. The calculated values of energy levels and lifetimes are in good agreement with the experimental results.     

Coulomb interaction symmetries and the Mayer series in the two-dimensional dipole gas

We study the Mayer series of the two-dimensional dipole gas in the high-temperature, low-density regime. Without performing any multiscale analysis, we obtain bounds showing that the Mayer coefficients are finite in the thermodynamic limit. These bounds are obtained by exploiting a particular partial symmetry of the interaction (which we nameO-symmetry), already used in some problems related to the two-dimensional Coulomb gas. By direct bounds on some Mayer graphs we also conjecture that any technique based uniquely on theO-symmetry will not be sufficient to prove analyticity of the series.     

Modelling of DC Electric Fields Induced by RF Sheath in Front of ICRF Antenna

Reducing the ICRH (ion cyclotron range frequency) antenna-plasma interaction is one of the key points for reaching very long tokamak discharges. One problem which limits such discharges, is the appearance of hot spots on the surface of the antenna: Radio Frequency (RF) sheaths modify the properties of the edge plasma by rectifying the RF potential along open magnetic field lines and can induce hot spots. This paper investigates the corrections to sheath potentials introduced by the interactions between adjacent flux tubes. Our theoretical study started from an oscillating double Langmuir probe model, in which a transverse influx of current was included. This model was confronted with 1D PIC simulations along a magnetic field line, and demonstrated that current exchanges can decrease mean potentials. A 2D electrostatic fluid code was then developed, which couples adjacent flux tubes in a poloidal cross section with collisional conductivity or polarization currents. It showed that transverse currents are able to smooth structures smaller than a characteristic size in the sheath potential maps (results for Tore Supra). These computed rectified potentials can be used to obtain the DC electric fields in front of the antenna. And then, it gives an estimate of the particle drift and the energy flux on the antenna structure, which can explain hot spots.     

Hydrophilicity of amorphous TiO2 ultra-thin films

The UV-light-induced hydrophilicity of amorphous titanium dioxide thin films obtained by radio frequency magnetron sputtering deposition was studied in relation with film thickness. The effect of UV light irradiation on the film hydrophilicity was fast, strong and did not depend on substrate or thickness for films thicker than a threshold value of about 12 nm, while for thinner films it was weak and dependent on substrate or thickness. The weak effect of UV light irradiation observed for the ultra-thin films (with thickness less than 12 nm) is explained based on results of measurements of surface topography, UV-light absorption and photocurrent decay in vacuum. Comparing to thicker films, the ultra-thin films have a smoother surface, which diminish their real surface area and density of defects, absorb partially the incident UV light radiation, and exhibit a longer decay time of the photocurrent in vacuum, which proves a spatial charge separation. All these effects may contribute to a low UV light irradiation effect on the ultra-thin film hydrophilicity.     

First-principles study on the electronic structures of iron phthalocyanine monolayer

The electronic band structure and magnetic properties of iron phthalocyanine (FePc) monolayer were investigated by using the first-principles all-electron full-potential linearized augmented plane wave energy band method. It is found that the ferromagnetic FePc monolayer is energetically more stable than the paramagnetic one. The exchange interaction, which splits the majority and minority bands, influences strongly on the electronic structure near the Fermi level (E_F). Magnetic moment of the central Fe atom is calculated to 1.95 μ_B. The range of the positive polarization of Fe site is larger in the out-of-plane than in the in-plane direction. The FePc ligand remains paramagnetic. The presence of states at E_F indicates the metallic character of FePc monolayer both for the paramagnetic and ferromagnetic states. However, the large density of states at E_F of the majority spins in the ferromagnetic state is expected to cause a phase transition to insulating antiferromagnetic state from the metallic ferromagnetic one.     

Surface core level shift observed on NiAl(1 1 0)

Using high resolution core level spectroscopy, a surface core level shift towards lower binding energy of −0.13 eV is determined for the 2p level of the outwardly relaxed Al surface atoms on NiAl(1 1 0). Density functional theory based calculations with inclusion of final state effects yield a value of −0.14 eV for this shift in excellent agreement with experiment. We show that the initial state approximation yields a value of +0.09 eV, i.e. the inclusion of final state relaxation effects is vital not only to obtain the correct value but even the correct sign for this shift.     

Novel hybrid nanostructured materials of magnetite nanoparticles and pectin

A novel hybrid nanostructured material comprising superparamagnetic magnetite nanoparticles (MNPs) and pectin was synthesized by crosslinking with Ca²⁺ ions to form spherical calcium pectinate nanostructures, referred as MCPs, which were typically found to be 100-150 nm in size in dried condition, confirmed from transmission electron microscopy and scanning electron microscopy. The uniform size distribution was revealed from dynamic light scattering measurement. In aqueous medium the MCPs showed swelling behavior with an average size of 400 nm. A mechanism of formation of spherical MCPs is outlined constituting a MNP-pectin interface encapsulated by calcium pectinate at the periphery, by using an array of characterization techniques like zeta potential, thermogravimetry, Fourier transformed infrared and X-ray photoelectron spectroscopy. The MCPs were stable in simulated gastrointestinal fluid and ensured minimal loss of magnetic material. They exhibited superparamagnetic behavior, confirmed from zero field cooled and field cooled profiles and showed high saturation magnetization (M_s) of 46.21 emu/g at 2.5 T and 300 K. M_s decreased with increasing precursor pectin concentrations, attributed to quenching of magnetic moments by formation of a magnetic dead layer on the MNPs.