Direct coupled-channels deperturbation analysis of the A(1)Σ(+) ∼ b(3)Π complex in LiCs with experimental accuracy.

We have carried out the direct deperturbation analysis of about 780 rovibronic term values of the strongly spin-orbit (SO) coupled A(1)Σ(+) and b(3)Π states of the (7)Li(133)Cs molecule recorded by polarization labelling spectroscopy technique. The explicit A(1)Σ(+) ∼ b(3)ΠΩ=0,1,2 coupled-channels treatment allowed us to reproduce 95% experimental term values with a standard deviation of 0.05 cm(-1) which is close to the accuracy of the present experiment. The initial potential energy curves (PECs) of the mutually perturbed states and SO matrix elements were ab initio evaluated in the basis of the spin-averaged wave functions. The empirically refined PECs and SO functions, along with the theoretical transition dipole moments, were used to predict energy and radiative properties of the A ∼ b complex for low J levels of both (7)Li(133)Cs and (6)Li(133)Cs isotopologues. The reasonable candidates for the stimulated Raman transitions between initial Feshbach resonance states, the mixed levels of the A ∼ b complex, and absolute ground X(1)Σ(+) (v = 0 and J = 0) state were identified.

Electronic size effects in three-dimensional nanostructures.

We show that bismuth nanostructures form three-dimensional patterns governed by two-dimensional electronic effects. Scanning tunneling microscopy reveals that both the vertical and the lateral dimensions of the structures strongly favor certain values and that the preferred widths are substantially different for each preferred height. First-principles calculations demonstrate that this vertical-lateral correlation is governed by the Fermi surface topology and that this is itself sensitively dependent on the dimensions of the structure.

The double minimum E(3)1Σu+ state in Cs2.

The double minimum E1Σu+ state in caesium dimer was investigated by analysing spectra of the E1Σu+← X1Σg+ band system, simplified by polarisation labelling. A total of 6727 rotationally resolved transitions to levels situated in the inner well and above the internal barrier were identified and a potential energy curve allowing to reproduce their energies was constructed using the Fourier grid Hamiltonian and inverted perturbation approach methods. The unambiguity of the potential curve in view of lack of data related to levels located in the outer well is discussed.

Fourier transform-based post-processing drift compensation and calibration method for scanning probe microscopy.

Scanning probe microscopy (SPM) is ubiquitous in nanoscale science allowing the observation of features in real space down to the angstrom resolution. The scanning nature of SPM, wherein a sharp tip rasters the surface during which a physical setpoint is maintained via a control feedback loop, often implies that the image is subject to drift effects, leading to distortion of the resulting image. While there are in-operando methods to compensate for the drift, correcting the residual linear drift in obtained images is often neglected. In this paper, we present a reciprocal space-based technique to compensate the linear drift in atomically-resolved scanning probe microscopy images without distinction of the fast and slow scanning directions; furthermore this method does not require the set of SPM images obtained for the different scanning directions. Instead, the compensation is made possible by the a priori knowledge of the lattice parameters. The method can also be used to characterize and calibrate the SPM instrument.

Analysis of microstructured optical fibers using compact macromodels.

In this paper a new technique for numerical analysis of microstructured optical fibers is proposed. The technique uses a combination of model order reduction method and discrete function expansion technique. A significant reduction of the problem size is achieved (by about 85%), which results in much faster simulations (up to 16 times) without affecting the accuracy.

Experimental investigation of electronic states of LiCs dissociating to Li(2(2)S) and Cs(5(2)D) atoms.

Polarization labeling spectroscopy technique was used to measure excitation spectra of LiCs molecule in the spectral range of 16,000-18,500 cm(-1). Four band systems were observed and assigned to transitions from the ground X(1)Σ(+) state to excited states (4)Ω = 0(+), (5)Ω = 0(+), (5)Ω = 1, and (6)Ω = 1 (in Hund's case (c) notation proper here), the latter three states being fine structure components of the states d(3)Π and e(3)Σ(+), nominally of triplet symmetry. The observed states are characterized spectroscopically and the experimental results are compared with predictions of theoretical calculations, showing accuracy of the theoretical electronic term values better than 100 cm(-1) and of the ω(e) and R(e) constants within 5%.

Boundary-equilibrium bifurcations in piecewise-smooth slow-fast systems.

In this paper we study the qualitative dynamics of piecewise-smooth slow-fast systems (singularly perturbed systems) which are everywhere continuous. We consider phase space topology of systems with one-dimensional slow dynamics and one-dimensional fast dynamics. The slow manifold of the reduced system is formed by a piecewise-continuous curve, and the differentiability is lost across the switching surface. In the full system the slow manifold is no longer continuous, and there is an O(ɛ) discontinuity across the switching manifold, but the discontinuity cannot qualitatively alter system dynamics. Revealed phase space topology is used to unfold qualitative dynamics of planar slow-fast systems with an equilibrium point on the switching surface. In this case the local dynamics corresponds to so-called boundary-equilibrium bifurcations, and four qualitative phase portraits are uncovered. Our results are then used to investigate the dynamics of a box model of a thermohaline circulation, and the presence of a boundary-equilibrium bifurcation of a fold type is shown.

Biosorption as a method of biowaste valorization to feed additives: RSM optimization.

The aim of this work was to prepare an innovative microelemental feed additive for laying hens, based on waste biomass from the agricultural sector (alfalfa and goldenrod after CO2 extraction in supercritical state). The process was optimized by Response Surface Methodology (RSM) and the most favourable enrichment conditions were selected for Cu(II), Mn(II) and Zn(II) ions: pH - 5, sorbate concentration of Cu(II), Mn(II), Zn(II) - 10.0 mg/L for alfalfa and 10.7 mg/L for goldenrod and biomass dose - 0.1 g/L. Physicochemical properties of biomass were studied and functional groups involved in the binding of Cu(II), Mn(II), Zn(II) ions were determined (mainly carboxylic and hydroxylic groups). An interesting and unique element of this work is the verification of the properties of prepared feed additives in conditions simulating the digestive tract of animals. The release of components in solutions simulating conditions in the intestine and stomach (pH 11 and pH 1) was tested (in vitro tests). The best desorption results were achieved at a strongly acidic pH which corresponds to the stomach environment: 9.80, 14.4% Cu(II), 69.0, 66.9% (Zn), 46.5, 31.9 Mn(II) for alfalfa and goldenrod, respectively. It was concluded that the biomass enriched with micronutrients in biosorption has the potential as a feed additive for sustainable agriculture.

Polarization labeling spectroscopy of highly excited 1Pi and 1Sigma+ states in NaLi.

Two previously unknown (1)Pi states and one (1)Sigma(+) state of NaLi are experimentally investigated in the energy region of 34,000-36,000 cm(-1) above the bottom of the molecular ground state potential well by using polarization labeling spectroscopy technique. Potential energy curves are deduced for all three states from the observed rovibrational levels. The identity of the observed states is discussed in relation with the recently published theoretical calculations on electronic structure of NaLi by Petsalakis et al. [J. Chem. Phys. 129, 054306 (2008)] and Mabrouk and Berriche [J. Phys. B41, 155101 (2008)].

The potential energy barrier of the 2(1)Pi state in KLi.

The polarisation labelling spectroscopy technique has provided detailed information about the shape of the potential barrier to dissociation of the 2(1)Pi state in KLi. The potential curve of the 2(1)Pi state is constructed using the Inverted Perturbation Approach method. Our analysis shows that the barrier height is DeltaE=20.8+/-1.0 cm(-1) relative to the dissociation limit and the barrier maximum is located at Rbar=8.2+/-0.1 A.

Determination of the space between closed multiwalled carbon nanotubes by GCMC simulation of nitrogen adsorption.

We present a new determination method of the porosity created by the adsorption space between closed multiwalled carbon nanotubes. Using the grand canonical Monte Carlo (GCMC) simulation of nitrogen adsorption at 77 K and applying the "Karolina" algorithm, local isotherms were simulated for different distances between parallel nanotubes and finally the equation of the global adsorption isotherm was solved. This methodology leads to a satisfactory description of the experimental nitrogen adsorption data showing that the distance between nanotubes is in the range between 4 and 14 nm.

A new conformal radiation boundary condition for high accuracy finite difference analysis of open waveguides.

A highly accurate radiation boundary condition for finite difference analysis of open waveguides is introduced. The boundary condition is applicable to the structures embedded in a homogeneous medium and fitted to the cross section of the structure. The numerical tests carried out for a few types of waveguides including microstructured fibers showed that the proposed approach improves the accuracy by about an order of magnitude in comparison with the PML technique and eliminates all its disadvantages.

Inflammation increases oxidative DNA damage repair and stimulates preneoplastic changes in colons of newborn rats.

Oxidative DNA damage may be a risk factor for development of various pathologies, including malignancy. We studied inflammation triggered modulation of repair activity in the intestines of three weeks old rats injected i.p. with E.coli or S. typhimurium lipopolysaccharides (LPS) at doses of 1, 5 or 10 mg/kg. Subsequent formation in these animals of colonic preneoplastic lesions, aberrant crypt foci (ACF) was also investigated. Five days after LPS administration no differences were observed in repair rate of 1,N(6)-ethenoadenine (εA), 3,N(4)-ethenocytosine (εC) and 8-oxoguanine (8-oxoG) in intestines of these rats, as measured by the nicking assay. However a significant increase in all three repair activities was found within one and two months after S. typhimurium LPS treatment. E. coli LPS significantly increased only the 8-oxoG repair. S. typhimurium LPS stimulated mRNA transcription of pro-inflammatory proteins, lipooxygenase-12 and cyclooxygenase-2, as well as some DNA repair enzymes like AP-endonuclease (Ape1) and εC-glycosylase (Tdg). mRNA level of DNA glycosylases excising εA (MPG) and 8-oxoG (OGG1) was also increased by LPS treatment, but only at the highest dose. Transcription of all enzymes increased for up to 30 days after LPS, and subsequently decreased to the level observed before treatment, with the exception of APE1, which remained elevated even two months after LPS administration. Thus, the repair efficiency of εA, εC and 8-oxoG depends on the availability of APE1, which increases OGG1 and TDG turnover on damaged DNA, and presumably stimulates MPG. One and two months after administration of E. coli or S. typhimurium LPS, the number of aberrant crypt foci in rat colons increased in a dose and time dependent manner. Thus, inflammation stimulates the repair capacity for εA, εC and 8-oxoG, but simultaneously triggers the appearance of preneoplastic changes in the colons. This may be due to increased oxidative stress and imbalance in DNA repair.

Efficient finite difference analysis of microstructured optical fibers.

A new technique of numerical analysis of microstructured optical fibers is presented. The technique combines a standard 2D finite difference equations with the discrete function expansion. By doing this one gets a matrix eigenvalue problem of a smaller size and a simple formulation of radiation boundary condition. The new algorithm was tested for the microstructures of different types and excellent agreement of the obtained results with other methods was achieved.

Antirhinoviral activity of heterocyclic analogs of Win 54954.

A variety of heterocyclic analogs of Win 54954 have been synthesized and tested in vitro against human rhinovirus type 14 (HRV-14) in a plaque reduction assay. The more active compounds were tested against 14 additional serotypes, and the concentration which inhibited 80% of the serotypes tested (MIC80) was measured. One compound, 37, exhibited activity comparable to Win 59454. Physicochemical as well as electrostatic parameters were calculated and the results subjected to a QSAR analysis in an effort to explain differences in activity observed between these compounds; however, no meaningful correlation with biological activity was found with any of these parameters.

CoMFA analysis of the interactions of antipicornavirus compounds in the binding pocket of human rhinovirus-14.

A CoMFA analysis of eight compounds related to disoxaril whose X-ray structures bound to HRV-14 had been determined resulted in a strong positive correlation of activity with steric effects of the compounds, particularly toward the pore end of the compound binding site, and no correlation with electrostatic effects. These results confirm what had been previously found, that the activity of these compounds was highly dependent upon their hydrophobic nature as expressed by log p. The CoMFA study also confirmed the results from the comparison of a series of active and inactive compounds using volume maps which showed that bulk at the pore end of the molecule was conducive to high levels of antiviral activity while excessive bulk around the ring led to poor activity.

Antiandrogenic steroidal sulfonyl heterocycles. Utility of electrostatic complementarity in defining bioisosteric sulfonyl heterocycles.

Complementarity of electrostatic potential surface maps was utilized in defining bioisosteric steroidal androgen receptor antagonists. Semiempirical and ab initio level calculations performed on a series of methanesulfonyl heterocycles indicated the requirement for a partial negative charge at the heteroatom attached to C-3 of the steroid nucleus to attain androgen receptor affinity. Synthesis and testing of six heterocycle A-ring-fused dihydroethisterone derivatives support this hypothesis, and we have identified two new androgen receptor antagonists of this class.

Influence of the stimulation of carotid body chemoreceptors on the gastric mucosal blood flow in artificially ventilated and spontaneously breathing rats.

The cardiovascular effects of the stimulation of arterial chemoreceptors are different in spontaneously breathing and artificially ventilated animals. Respiratory failure and long term sojourn at high altitude coincide frequently with the occurrence of gastric ulceration. In both these situations a profound stimulation of arterial chemoreceptors is present. The purpose of the paper was to investigate the reflex effect of stimulation carotid chemoreceptors on gastric mucosal blood flow in the rat. Arterial chemoreceptors were stimulated by two methods (I) substitution gas mixture of 10% oxygen in nitrogen for room air and (II) direct injection of acid saline ( 0.05 ml, pH = 6.8) into the distal part of left common carotid artery. In artificially ventilated rats stimulation of arterial chemoreceptors caused significant increase in gastric mucosal vascular resistance, accompanied by marked decline in blood flow. This effect was mediated by adrenergic mechanism. On the contrary to artificially ventilated rats, decline of gastric mucosal vascular resistance with concomitant increase in blood flow was found in spontaneously breathing animals. This effect was not abolished either by phentolamine or atropine. As vasodilatatory effect of arterial chemoreceptors stimulation was abolished by bilateral vagotomy, we postulate that non adrenergic and non cholinergic vagal fibers mediate observed vascular changes in gastric mucosa in spontaneously breathing rats. We hypothesize that in artificially ventilated patients with respiratory failure stimulation of arterial chemoreceptors by hypoxemia and or acidosis may contribute to the development of gastric mucosal lesions.

Influence of the stimulation of central chemoreceptors on the gastric mucosal blood flow in artificially ventilated and spontaneously breathing rats.

Respiratory failure coincides frequently with the occurrence of gastric ulceration. In advanced respiratory insufficiency hypoxemia is often accompanied by hypercapnia, which is the stimulus for central chemoreceptors as well as for carotid body chemoreceptors. The purpose of the work was to investigate the reflex effect of stimulation of central chemoreceptors on gastric mucosal blood flow (GMBF) in the rat. Central chemoreceptors were stimulated by a gas mixture composed of 10% carbon dioxide, 50% oxide and 40% nitrogen. In artificially ventilated and spontaneously breathing animals, the stimulation of central chemoreceptors caused a significant increase in gastric mucosal vascular resistance, accompanied by a marked decline in blood flow. We hypothesize that in patients with respiratory insufficiency accompanied by hypercapnia, the reflex impairment of GMBF may contribute to gastric ulceration.

Spectroscopic study of the E(4)1sigma+ state in NaLi.

Polarization labelling spectroscopy is applied to study the excited E1sigma+ state of NaLi in the energy range 26,500-28,000 cm(-1) above the bottom of the ground state. The potential curve of the E state is constructed using the Inverted Perturbation Approach method. The values of Te, omega(e) and Re are found to be 26,474.82(4), 180.3(2) cm(-1) and 3.343(1) A, respectively.