Effect of Li2CO3 on formation temperature of hBN by modified O'Connor model

This study is interested in the effect of lithium carbonate on the formation of hexagonal boron nitride (hBN) by means of the available experimental methods including TGA, XRD, FTIR, SEM and HR‐TEM. hBN samples were synthesized at the 1450 °C with different molar ratios of lithium carbonate by modified O'Connor routine. The crystalline hBN formation tended to improve with the increment of the Li₂CO₃ concentration level (especially after more 20 %). The dopant quantity decreased the residual stresses due to the presence of possible relaxation mechanisms along with the nanocrystal structure, even favored by XRD experimental findings regarding the enhancement of crystal plane alignments, crystallite sizes and lattice parameters. As for the FTIR surveys, the Li₂CO₃ foreign impurities strengthened more and more the covalent bonds between boron and nitrogen atoms. At the same time, the samples with 40 % lithium carbonate were annealed at the varied temperatures of 1000, 1150, 1300 and 1450 °C to determine the optimum annealing temperature. The XRD+FTIR investigations indicated that the degree of hexagonality improved with the increased annealing temperature. Similarly, the surface morphology confirmed not only the formation of regularity and flaky hexagonal BN structures, but also the strengthening of covalent bonds between the atoms.     

A highly sensitive detection platform based on surface-enhanced Raman scattering for Escherichia coli enumeration

A very sensitive and highly specific heterogeneous immunoassay system, based on surface-enhanced Raman scattering (SERS) and gold nanoparticles, was developed for the detection of bacteria and other pathogens. Two different types of gold nanoparticles (citrate-stabilized gold nanosphere and hexadecyltrimethylammonium bromide (CTAB)-stabilized gold nanorod particles) were examined and this immunoassay was applied for the detection of Escherichia coli. Raman labels were constructed by using these spherical and rod-shaped gold nanoparticles which were first coated with 5,5′-dithiobis(2-nitrobenzoic acid) (DTNB) and subsequently with a molecular recognizer. The working curve was obtained by plotting the intensity of the SERS signal of the symmetric NO₂ stretching of DTNB at 1,333 cm⁻¹ versus the concentration of the E. coli. The analytical performance of gold particles was evaluated via a sandwich immunoassay, and linear calibration graphs were obtained in the E. coli concentration range of 10¹–10⁵ cfu/mL with a 60-s accumulation time. The sensitivity of the Raman label fabricated with gold nanorods was more than three times higher than spherical gold nanoparticles. The selectivity of the developed sensor was examined with Enterobacter aerogenes and Enterobacter dissolvens, which did not produce any significant response. The usefulness of the developed immunoassay to detect E. coli in real water samples was also demonstrated.     

Thermal entanglement in the XYZ model for a two-qutrit system

The negativity as a measure of thermal entanglement was studied for a two-qutrit spin-1 anisotropic Heisenberg XYZ chain with Dzyaloshinskii-Moriya (DM) interaction in a homogeneous magnetic field in detail. An analytical expression was found for the negativity and then the thermal variations of negativity were investigated in full detail for given values of the DM interaction parameter D_z, the external magnetic field B, the measure of the anisotropy on the xy-plane γ = (J_x − J_y)/(J_x + J_y), a parameter J = (J_x + J_y)/2 and the bilinear interaction parameter J_z along the z-axis.     

Dynamic phase transitions in the kinetic spin-1 Blume-Capel model on the Bethe lattice

The stationary states of the kinetic spin-1 Blume-Capel (BC) model on the Bethe lattice are analyzed in detail in terms of recursion relations. The model is described using a Glauber-type stochastic dynamics in the presence of a time-dependent oscillating external magnetic field (h) and crystal field (D) interactions. The dynamic order parameter, the hysteresis loop area and the dynamic correlation are calculated. It is found that the magnetization oscillates around nonzero values at low temperatures (T) for the ferromagnetic (F) phase while it only oscillates around zero values at high temperatures for the paramagnetic (P) phase. There are regions of the phase space where the two solutions coexist. The dynamic phase diagrams are obtained on the (kT/J,h/J) and (kT/J,D/J) planes for the coordination number q=4. In addition to second-order and first-order phase transitions, dynamical tricritical points and triple points are also observed.     

The spin-1 Blume-Capel model with random crystal field on the Bethe lattice

The dependence of the phase diagrams on the random crystal field (RCF) is investigated for the spin-1 Blume-Capel (BC) model on the Bethe lattice. The calculations are carried out in terms of the recursion relations for the coordination number z=4 which corresponds to the square lattice. The model presents tricritical points which are observed at lower negative crystal fields and higher temperatures for higher probabilities p and which vanish at lower p’s. The effect of randomness is illustrated for p=0.5 and shown that it changes the phase diagrams drastically from random to non-random systems. The reentrant behavior is also observed for appropriate p values.     

A stochastic approximation for fully nonlinear free boundary parabolic problems

We present a stochastic numerical method for solving fully nonlinear free boundary problems of parabolic type and provide a rate of convergence under reasonable conditions on the nonlinearity. © 2013 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 30: 902–929, 2014     

Anchor Effect on Pedal Motion Observed in Crystal Phase of an Azobenzene Derivative

Abstract  

Some molecules having a molecular skeleton similar to that of stilbenes and azobenzenes show orientational disorder in the crystals due to pedal motion. Heretofore, the orientational disorder through pedal motion has been observed for the compounds containing only two aromatic rings in the absence of bulky substituent groups. Here we report that the pedal motion can be detected even in the presence of a bulky substituent group to which orientational disorder becomes invisible as a result of anchor effect arising from phenoxyphtalonitrile group. X-ray crystallographic analysis of the compound, C₂₃H₁₈N₄O, reveals the existence of partially overlapped two pedal conformers. The compound crystallizes in the monoclinic space group P2₁/c with a = 12.9429(11) Å, b = 8.5075(5) Å, c = 21.063(2) Å and β = 123.155(6)°. Major pedal conformer is stabilized by weak C–H···O type hydrogen bond and C–H···π type edge-to-face interactions in solid state. Quantum chemical calculations at B3LYP/6-311G+(d,p) level suggest that the stabilization of the compound decreases with increasing deviation from the planar geometry of trans-azobenzene fragment.     

A Parametric 1-Maximin Location Problem

We introduce a version of the weighted 1-maximin problem in a convex polygon, where the weights are functions of a parameter. The 1-maximin problem is applicable in the location of undesirable facilities. Its objective is to find an optimal location such that the minimum weighted distance to a given set of points is maximized. We show that the parametric 1-maximin problem is equivalent to a 1-minimax problem, where the costs are non-linearly decreasing functions of distance. Using different values of the parameter in the 1-maximin problem, one can model different disutility functions for the users of the facility. Furthermore, the parameterization provides for a systematic way of reducing the effects of the weights, resulting in the unweighted 1-maximin problem in the limit. For two example problems we construct the optimal trajectory as a function of the parameter, and demonstrate that the trajectory may be discontinuous.     

Fast and stable photochromic oxazines for fluorescence switching

The stringent limitations imposed by diffraction on the spatial resolution of fluorescence microscopes demand the identification of viable strategies to switch fluorescence under optical control. In this context, the photoinduced and reversible transformations of photochromic compounds are particularly valuable. In fact, these molecules can be engineered to regulate the emission intensities of complementary fluorophores in response to optical stimulations. On the basis of this general design logic, we assembled a functional molecular construct consisting of a borondipyrromethene fluorophore and a nitrospiropyran photochrome and demonstrated that the emission of the former can be modulated with the interconversion of the latter. This fluorophore-photochrome dyad, however, has a slow switching speed and poor fatigue resistance. To improve both parameters, we developed a new family of photochromic switches based on the photoinduced opening and thermal closing of an oxazine ring. These compounds switch back and forth between ring-closed and -open isomers on nanosecond-microsecond timescales and tolerate thousands of switching cycles with no sign of degradation. In addition, the attachment of appropriate chromophoric fragments to their switchable oxazine ring can be exploited to either deactivate or activate fluorescence reversibly in response to illumination with a pair of exciting beams. Specifically, we assembled three dyads, each based on either a borondipyrromethene or a coumarin fluorophore and an oxazine photochrome, and modulated their fluorescence in a few microseconds with outstanding fatigue resistance. The unique photochemical and photophysical properties of our fluorophore-photochrome dyads can facilitate the development of switchable fluorophores for superresolution imaging and, ultimately, provide valuable molecular probes for the visualization of biological samples on the nanometer level.