Characterization of electronically excited states in anionic acetonitrile clusters

We have identified and examined the excited state of the cluster-solvated, valence-bound acetonitrile anion dimer, consistent with recent experimental findings, determining that the cluster excited state is of predominantly single-excitation character. Potential energy surface scans in coordinates specific to a "dissociative" normal mode common between the excited and ground states of the valence anion as well as the ground-state neutral dimer species shed light on the proposed vibrational autodetachment mechanism, with calculated excited-state lifetime consistent with experiment.     

Antibacterial activity and comparison of the volatile constituents obtained by several extraction methods from the flowers, stems and leaves of Astrodaucus orientalis

The oils of the flowers, stems and leaves of Astrodaucus orientalis L. were separately extracted using hydrodistillation (HD), head-space solid-phase microextraction (HS-SPME) and microwave assisted head-space solid-phase microextraction (MA-HS-SPME). The volatile constituents were analyzed by GC and GC/MS. Temperature and time of extraction, microwave power and exposure time of extraction were optimized. Polydimethylsiloxane (PDMS) fiber was used as the solid phase for SPME methods. The main constituents of the flower, stem and leaf oils isolated by HD, HS-SPME and MA-HS-SPME are as follows, respectively: beta-pinene (20.5%, 13.9% and 30.4%), alpha-thujene (8.7%, 16.2% and 10.9%) and alpha-pinene (7.6%, 14.3% and 10.9%) for the flowers, sabinene (11.8%, 32.3% and 11.8%), alpha-pinene (8.7%, 28.8% and 6.1%) and p-mycrene (2.5%, 12% and 8.5%) for the stem, and alpha-pinene (9.4%, 37.1% and 22.5%), sabinene (13.5%, 26.3% and 23.5%), beta-pinene (6.3%, 9.8% and 10%) and p-mycrene (3.2%, 2.5% and 15.6%) for the leaf. The minimum inhibitory concentrations (MIC) were determined for all essential oils obtained by HD against both Gram-positive (Bacillus subtilis) and Gram-negative (Escherichia coli) bacteria using the agar dilution method. These oils showed the good activities against the both bacteria (0.5 - 1.5 mg/mL).     

The effect of NaCl and Na2SO4 concentration in aqueous phase on the phase inversion temperature O/W nanoemulsions

The effect of NaCl and Na₂SO₄ concentrations in aqueous phase on the phase inversion temperature (PIT) in nanoemulsions of water/Brij30/n-hexadecane system has been studied separately, and then compared. The variation of conductivity with temperature was measured by Cyber Scan PC510 conductivity meter for emulsions with 20 wt% hexadecane and 8 wt% Brij30 concentration and different concentrations of NaCl and Na₂SO₄ in aqueous phase. The results showed that with increasing concentrations of NaCl and Na₂SO₄ in aqueous phase, the PIT of nanoemulsions decreases. The effect of the elevation of concentration on the decrease of PIT was more for Na₂SO₄ in aqueous phase than NaCl with equal concentrations.     

Optimal sliding mode control of single degree-of-freedom hysteretic structural system

This paper addresses the controller design problem of a nonlinear single degree-of-freedom structural system excited by the earthquake. Bouc–Wen model, as an efficient hysteresis modeling method, is used to model the system nonlinearity. Sliding mode control (SMC), due to its robustness in dealing with uncertainty, is utilized as the main control strategy. An optimal sliding surface is presented which minimizes the displacement and control force in terms of a quadratic cost function. Two numerical examples are given to illustrate the effectiveness of the proposed strategy subject to three earthquakes of El-Centro, Rinaldi and Kobe. Simulation results show a significant and considerable reduction in structural response and indicate that the performance of suggested optimal SMC strategy is remarkable.     

Backstepping-based Lyapunov redesign control of hysteretic single degree-of-freedom structural systems

This paper considers the problem of active control design for a hysteretic single-degree-of-freedom (SDOF) structural system which is exposed to an earthquake excitation. First, backstepping-based control is used to design a controller for the structural system neglecting the effect of the earthquake disturbance. Then, Lyapunov redesign is utilized to design a robust controller for the system in the presence of the earthquake excitation. The hysteretic part of the structural system is modeled by the well-known Bouc–Wen equation, and this equation is directly utilized in the controller design. The controller is proposed for two cases: (a) when the parameters of the structure and the Bouc–Wen model are known, and (b) when these parameters are uncertain. A Lyapunov function is introduced for the closed-loop system, which guarantees the stability of the system equilibrium point. Since the controllers use the nominal and/or minimum and maximum values of the system parameters, the proposed methods are model based. Numerical evaluations are conducted to show the effectiveness of the proposed method. Seven different earthquakes are considered as the external excitations. Simulation results show that the displacement, velocity, and acceleration responses of the controlled structure are reduced significantly compared to the uncontrolled structure.     

Theoretical study of electronic spectra of [Pt3(μ‐CO)3(CO)3] (n = 3–5) complexes

The platinum‐platinum attraction and the spectroscopic properties of [Pt₃(μ‐CO)₃(CO)₃] (n = 3–5) were studied at the PBE level. Theoretical calculations are in agreement with experimental geometries. The absorption spectra of these platinum complexes were calculated by the single excitation time‐dependent (TD) density functional method. All complexes showed MLCT transitions interrelated with the intertriangular complexes. The values obtained at the PBE level are in agreement with the experimental color range. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009     

On-line steiner trees in the Euclidean plane

Suppose we are given a sequence ofn points in the Euclidean plane, and our objective is to construct, on-line, a connected graph that connects all of them, trying to minimize the total sum of lengths of its edges. The points appear one at a time, and at each step the on-line algorithm must construct a connected graph that contains all current points by connecting the new point to the previously constructed graph. This can be done by joining the new point (not necessarily by a straight line) to any point of the previous graph (not necessarily one of the given points). The performance of our algorithm is measured by its competitive ratio: the supremum, over all sequences of points, of the ratio between the total length of the graph constructed by our algorithm and the total length of the best Steiner tree that connects all the points. There are known on-line algorithms whose competitive ratio isO(logn) even for all metric spaces, but the only lower bound known is of [IW] for some contrived discrete metric space. Moreover, for the plane, on-line algorithms could have been more powerful and achieve a better competitive ratio, and no nontrivial lower bounds for the best possible competitive ratio were known. Here we prove an almost tight lower bound of Ω(logn/log logn) for the competitive ratio of any on-line algorithm. The lower bound holds for deterministic algorithms as well as for randomized ones, and obviously holds in any Euclidean space of dimension greater than 2 as well. Noga Alon was supported in part by a USA-Israeli BSF grant.     

The role of dust particles with large gyroradii in the `2/3'fall-down process

The authors consider the Alfven-Arrhenius fall-down process and propose a mechanism whereby the Rosseland electric field (the field needed to maintain quasineutrality) may be responsible for the capture and confinement of large-gyroradius dust particles within a plasma shell stratified along the direction of the magnetic-field lines. For these particles, the effect of the magnetic force is rather weak, and they move with a constant z component of the angular momentum in a one-dimensional equivalent potential (gravitational plus centrifugal). This has a maximum at the equator and a minimum at the `2/3' points, i.e. the points where the field-aligned components of the gravitational and centrifugal forces balance. It is shown that under suitable initial conditions these are points of maximum dust density and minimum plasma density. The plasma-planetisemal transition is therefore expected to take place at the `2/3' points in accordance with the Alfven-Arrhenius mechanism. It is also shown that the fraction of infalling dust particles that can accrete onto the equatorial plane by the Alfven-Arrhenius and Rosseland mechanisms is rather small (~(L/ R_e)≪1), L being the thickness of the plasma shell, and R_e, a characteristic length scale of the field line     

Theoretical study of the interaction d10‐d8 between Pt(0) and M(I) on the [Pt(PH3)3?MPH3] complexes (M = Cu,Ag, Au)

Ab initio calculations suggest that a series of complexes of type [Pt(PH₃)₃? MPH₃]⁺ (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance Pt? M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HF, MP2, and B3LYP. Both the magnitude of the interaction energies and distances Pt? M indicate a formal chemical bond, the latter being ratified by orbital diagram. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007