Numerical investigation of optical heartbeats with external driving forces

The role of harmonic and random external forces in a phenomenological nonlinear model of optical heartbeats is investigated. External forces trigger damped oscillations at the natural frequency of the system and higher harmonics. The numerical results are compared with experimental ones.     

Complexation of calix[4]arenehydroxymethylphosphonic acids with amino acids. Binding constants determination of the complexes by HPLC method

Host–Guest complexation process of calixarenehydroxymethylphosphonic acids with 10 amino acids in solution H₂O/MeCN (99:1) had been studied. Binding constants of the inclusion complexes from the dependence between capacity factors of the Guest and the calixarene-Host concentration in the mobile phase had been calculated. It was shown the binding constants depend on the nature of the amino acid residue, conformation of the calixarene skeleton, quantity of phosphoryl groups at the upper rim. In accordance with molecular calculation the complexation is determined by the electrostatic interactions between the positively charged nitrogen atom of amino acid and the negatively charged oxygen atom of phosphonic group of calixarene molecule, hydrogen bonds, π–π, CH–π and solvatophobic, interactions.     

Diagnostic technique applied for FEL electron bunches

Diagnostic technique applied for FEL ultrashort electron bunches is developed at JINR-DESY collaboration within the framework of the FLASH and XFEL projects. Photon diagnostics are based on calorimetric measurements and detection of undulator radiation. The infrared undulator constructed at JINR and installed at FLASH is used for longitudinal bunch shape measurements and for two-color lasing provided by the FIR and VUV undulators. The pump probe experiments with VUV and FIR undulators provide the bunch profile measurements with resolution of several femtosecond. The new three microchannel plates (MCP) detectors operated in X-ray range are under development now in JINR for SASE1-SASE 3 European XFEL.     

Progress in development of Nuclotron accelerator complex

The Nuclotron superconducting synchrotron was constructed in 1987–1992 [1]; it is the world’s first synchrotron based on fast cycling “window frame” electromagnets with a superconducting coil. For a design field of dipole magnets of 2 T, the magnetic rigidity is 45 T m, which corresponds to the energy of heavy nuclei (for example, gold) of 4.5 GeV/nucleon. The Nuclotron accelerator complex is currently being upgraded (the Nuclotron-M project); this upgrade is considered a key part of the first stage of fulfilling the new Joint Institute for Nuclear Research (JINR) project: the Nuclotron-based Ion Collider fAcility and Multi-Purpose Detector (NICA/MPD). The most important task of this new project is the preparation of basic Nuclotron systems for its reliable operation as part of the NICA accelerator complex. Basic results of activity on the project, which started in 2007, are presented and the results of the last Nuclotron runs are analyzed.     

Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening system

The Kirchhoff charge model is a viable method of generating inexpensive and electrostatically reasonable atomic charges for molecular mechanical force fields. The charging method uses a computationally fast algorithm based on the principle of electronegativity relaxation. Parameters of the method, orbital electronegativities and hardnesses, are fitted to reproduce reference, ab initio calculated dipole and quadrupole moments of a representative training set of neutral and charged organic molecules covering most medicinal chemistry relevant bonding situations. Transferability and accuracy of the derived parameters are confirmed on an external test set. Comparisons to other charge models are made. Implementation of the new Kirchhoff charges into a virtual screening engine is elucidated.     

Effect of the carbon filler on the curing kinetics of epoxycyanate cooligomer

The influence of carbon fibre on the curing kinetics of the prepolymer based on bisphenol A cyanurate and epoxy resin has been studied using infra‐red spectroscopy. It was found that curing process of prepolymer is very complicated. It is shown that in curing the prepolymer a number of the sequential transformations of ones cycle structure into others occurs. An introduction of the carbon fiber (CF) of two types, original CF and modified CF (MCF) containing phosphate groups, affect strongly the prepolymer curing. Both CF and MCF accelerate the conversion rate of epoxy groups. In the case of cyanate groups, the former does not practically affect their conversion whereas the latter decelerates strongly this process. In the paper the influence mechanism of CF is considered.     

Solitonic waves in polyene dications and principles of charge carrier localization in π‐conjugated organic materials

The quantum‐chemical investigations by ab initio method (restricted Hartree–Fock/6‐31G**) have been performed for a series of unsubstituted, monosubstituted, and disubstituted neutral polyenes and their double charged cations. The waves of charge alternation (characterized by the difference in the electron densities at the nearest carbon atoms or Δq function) and bond length alternation (characterized by the lengths difference of the nearest carbon–carbon bonds or Δl function) are reported. Comparisons are made with the corresponding monocationic polymethine molecules. We found that ionization by two electrons results in formation of two solitonic waves of charge alternation, rather than superposition of two overlapping solitonic waves into one. These waves behave similar to two independent elastic particles, which do not penetrate into each other despite the special confinement by the length of chromophore π‐system. In monosubstituted polyene dication, Δq and Δl functions contain two waves each; however, only one wave is mobile and sensitive to a change of the chemical nature of the terminal group, whereas the second wave remains practically unchanged. The introduction of one oxymethyl or phenyl terminal groups leads to a relatively small shift of the mobile wave from the center to a direction of the terminal group. The effect of the amino or tropilium terminal groups is much more pronounced and leads to a shift of the mobile wave to the end of the molecule. In disubstituted polyene dication, both solitonic waves become mobile and shift symmetrically to both ends. The general principles of the charge localization described in this study may be used in molecular design and fine‐tuning of the charge transport properties in plastic photovoltaics and other organic semiconducting materials. © 2012 Wiley Periodicals, Inc.     

Novel c-Jun N-Terminal Kinase (JNK) Inhibitors with an 11H-Indeno[1,2-b]quinoxalin-11-one Scaffold

c-Jun N-terminal kinase (JNK) plays a central role in stress signaling pathways implicated in important pathological processes, including rheumatoid arthritis and ischemia-reperfusion injury. Therefore, inhibition of JNK is of interest for molecular targeted therapy to treat various diseases. We synthesized 13 derivatives of our reported JNK inhibitor 11H-indeno[1,2-b]quinoxalin-11-one oxime and evaluated their binding to the three JNK isoforms and their biological effects. Eight compounds exhibited submicromolar binding affinity for at least one JNK isoform. Most of these compounds also inhibited lipopolysaccharide (LPS)-induced nuclear factor-κB/activating protein 1 (NF-κB/AP-1) activation and interleukin-6 (IL-6) production in human monocytic THP1-Blue cells and human MonoMac-6 cells, respectively. Selected compounds (4f and 4m) also inhibited LPS-induced c-Jun phosphorylation in MonoMac-6 cells, directly confirming JNK inhibition. We conclude that indenoquinoxaline-based oximes can serve as specific small-molecule modulators for mechanistic studies of JNKs, as well as potential leads for the development of anti-inflammatory drugs.     

Use of a joint transform correlator architecture for study of speckle displacements

The optical speckle–displacement correlation technique (OSDCT) is proposed for study of in-plane speckle displacements. The joint transform correlator architecture is used to evaluate the displacements of speckle subimages of strained surfaces. The procedure of the correlation response producing as a result of cross-correlation of strainless and strained surfaces in a conventional joint transform correlator (JTC) is considered. The convenient techniques for a joint power spectrum transformation are selected. The systematic and random errors of a mean speckle pattern displacement of a rigid body motion calculated by using the OSDCT and the digital speckle–displacement measurement technique are compared. The robustness of some JTC versions (a conventional JTC, a JTC with median thresholding, a JTC with subset median thresholding, and a fringe adjusted filter JTC) to input noise of speckle patterns and output noise of a correlation response is studied.     

Luminescent determination of automobile petrol in hexane solutions

The work deals with the problem of determination of automobile petrol of various octane numbers and petroleum contamination of some objects on the basis of analysis of photoluminescence spectra of automobile petrol samples. For this purpose steady state luminescence properties of samples of automobile petrol of different types being in sale were measured. Samples of automobile petrol diluted in hexane were prepared and their luminescence spectra were measured at room and liquid nitrogen temperatures of samples. We constructed concentration dependences of luminescence intensity of both wide band luminescence of liquid solutions obtained at room temperature and peak intensities of luminescence lines of quasi linear spectra of solutions frozen at 77 K. Possibility to use luminescence method for analysis of petrol pollutions on some objects is illustrated by results of investigation of pine-wood pieces contaminated by automobile petrol.