Stability of shock waves in the modified quintic complex Ginzburg-Landau equation

We consider a shock-type wave solution of the modified quintic complex Ginzburg-Landau equation and make a numerical study of its spatiotemporal stability. Discussions related to the behavior of this front wave are introduced and it is shown how the velocities of the wave can be used to collect information concerning the pattern formation in the system. Published in Neliniini Kolyvannya, Vol. 10, No. 2, pp. 270–276, April–June, 2007.     

Entanglement Dynamics and Symmetry Breaking in Symmetric four Qubits GHZ- and W-type States Coupled to Classical Random Telegraph Noise in Mixed Environments

A system of three non-interacting qubits is used as a quantum probe to classify three classical non-Gaussian noises namely, the static noise (SN), colored noise (pink and brown spectrum) and random telegraph noise (RTN), according to their detrimental effects on the evolution of entanglement of the latter. The probe system is initially prepared in the GHZ state and coupled to the noises in independent environments. Seven configurations for the qubit-noise coupling (QNC) are considered. To estimate the destructive influence of each kind of noise, the tripartite negativity is employed to compare the evolution of entanglement in these QNC configurations to each other with the same noise parameters. It is shown that the evolution of entanglement is drastically impacted by the QNC configuration considered as well as the properties of the environmental noises and that the SN is more detrimental to the survival of entanglement than the RTN and colored noise, regardless of the Markov or non-Markov character of the RTN and the spectrum of the colored noise. On the other hand, it is shown that pink noise is more fatal to the system than the RTN and that the situation is totally reversed in the case of brown noise. Finally, it is demonstrated that these noises, in descending order of destructive influence, can be classified as follows: SN > pink noise > RTN > brown noise.

     

Electrochemical response of ascorbic and uric acids at organoclay film modified glassy carbon electrodes and sensing applications

A naturally occurring Cameroonian smectite clay has been grafted with trimethylpropylammonium groups and the resulting organoclay deposited as thin film onto a glassy carbon electrode (GCE) surface. It was then exploited as a suitable matrix for the accumulation and the electrochemical detection of ascorbic acid (AA) and uric acid (UA). Cyclic voltammetry revealed an increase in oxidation peak responses along with a negative shift of the corresponding anodic peak potential for both AA and UA species when using the organoclay coated GCE in comparison with the bare electrode. The electroanalytical response was improved by coating the electrode surface with a first layer of sublimed ferrocene (FC(s)), and then overcoating with the organoclay film to avoid the mediator leaching. The resulting bilayer film exhibited good characteristics such as extended linear range and high sensitivities for AA and UA, in cyclic voltammetry and amperometry. Interestingly, the redox mediator FC(s) was likely to lower overpotentials for AA oxidation (but not for UA), making possible the selective detection of these species in a mixture. The developed method could be used for the determination of AA in a pharmaceutical preparation and for UA in urine.     

On the non-emptiness of the one-core and the bargaining set of committee games

We study the committee decision making process using game theory. Shenoy  [15] introduced two solution concepts: the one-core and the bargaining set, and showed that the one-core of a simple committee game is nonempty if there are at most four players. We extend this result by proving that whether the committee is simple or not, as far as there are less than five players, the one-core is nonempty. This result also holds for the bargaining set.     

Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives

The electronic transitions occurring in 4-(N,N-dimethylamino)-3-hydroxyflavone (DMAF) and 2-furanyl-3-hydroxychromone (FHC) were investigated using the TDDFT method in aprotic and protic solvents. The solvent effect was incorporated into the calculations via the PCM formalism. The H-bonding between solute and protic solvent was taken into account by considering a molecular complex between these molecules. To examine the effect of the H-bond on the ESIPT reaction, the absorption and emission wavelengths as well as the energies of the different states that intervene during these electronic transitions were calculated in acetonitrile, ethanol and methanol. The calculated positions of the absorption and emission wavelengths in various solvents were in excellent agreement with the experimental spectra, validating our approach. We found that in DMAF, the hydrogen bonding with protic solvents makes the ESIPT reaction energetically unfavourable, which explains the absence of the ESIPT tautomer emission in protic solvents. In contrast, the excited tautomer state of FHC remains energetically favourable in both aprotic and protic solvents. Comparing our calculations with the previously reported time-resolved fluorescence data, the ESIPT reaction of DMAF in aprotic solvents is reversible because the emitting states are energetically close, whereas in FHC, ESIPT is irreversible because the tautomer state is below the corresponding normal state. Therefore, the ESIPT reaction in DMAF is controlled by the relative energies of the excited states (thermodynamic control), while in FHC the ESIPT is controlled probably by the energetic barrier (kinetic control).     

Nonlinear spring model for frictional stick-slip motion

Frictional stick-slip dynamics is discussed using a model of one oscillator pulled by a nonlinear spring force. We focus our attention on the nonlinear spring parameter k₀. The dynamics of the model is carefully studied, both numerically and analytically. Our numerical investigation, which involves bifurcation diagrams, shows a rich spectrum of dynamical behavior including periodic, quasi-periodic and chaotic states. On the other hand, and for a good selection of parameters , the motion of the particle involves periodic stick-slip, erratic and intermittent motions, characterized by force fluctuations, and sliding. This study suggests that the transition between each of motion strongly depends on the nonlinear parameter k₀. The system also displays resonance at fractional frequencies of the oscillator.     

Time-resolved fluorescent properties of 8-vinyl-deoxyadenosine and 2-amino-deoxyribosylpurine exhibit different sensitivity to their opposite base in duplexes

8-Vinyl-deoxyadenosine (8VA) has been recently introduced as a fluorescent analogue of adenosine that is less perturbing and less quenched than the well-established 2-amino-deoxyribosylpurine (2AP) probe when inserted in oligonucleotides. To further validate 8VA as a fluorescent substitute of A, we compared the ability of 8VA and 2AP in sequences of the type d(CGT TTT XNX TTT TGC) (with N=8VA or 2AP and X=T and C) to discriminate the nature of the opposite base (Y) in duplexes. For both probes, systematic variations in the amplitudes of the short- and long-lived lifetimes of the fluorescence intensity decays as well as in the amplitude of the fast rotational correlation time of the fluorescence anisotropy decays were observed as a function of the nature of Y. From these parameters, we inferred a stability order 8VA-T > 8VA-G > 8VA-A > 8VA-C, similar to the stability order with the native A base, but different from the stability order with 2AP. Using a combination of molecular mechanics and ab initio calculations, we found that the time-resolved parameters of 8VA, but not the 2AP ones, correlate well with the geometry and the strength of the A-Y base-pairing interaction. This may be rationalized by the smaller structural and electronic perturbations induced by the vinyl group in position 8 as compared to the amino group at position 2. As a consequence, substitution of A by 8VA in a base pair was found to only minimally modify the structure and interaction energy of the base pair. Thus, 8VA can be used as a fluorescent substitute of the natural A, to straightforwardly discriminate the nature of the opposite base. This may find interesting applications notably in the elucidation of the mechanisms and dynamics of the DNA mismatch repair system.     

Wave dynamics in a modified quintic complex Ginzburg-Landau system

We consider physical systems described by the modified quintic complex Ginzburg-Landau equation and its derivative forms and examine numerically the dynamics of its shock type wave solution. Discussions on the behaviours of this shock wave are introduced and it is shown how the ratios of diverse velocities of this wave could be exploited to explain and collect information concerning the spatial patterns formation in the system.     

Screening effect on the polaron by plasmons in the field of self-action potential in a planar nanocrystal

We investigate the effect of plasmon screening on the polaron characteristics following the Feynman variational method and find that the screening considerably reduces the polaron characteristics, as plasmon density increases. We establish that the factor contributing to this screening not only depends on the concentration, but also on the anisotropy of the dielectric permittivities, the temperature, and charge as well as on the layer width. The contribution of the surface effects to the total polaron characteristics are exceedingly small and can therefore be safely neglected. The characteristics are found to be strongly dependent on the screen function referred to as the F-function, and when screening parameters vanish this F-function vanishes and the polaron characteristics reduce to the familiar non-screen ones. The decrease of the polaron characteristics with an increase of the screening parameter is not exactly exponential but mimics that of a pseudoatom which has a much more slow decrease.     

Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion

This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).