Two dimensional Mellin transform in Quantum Calculus

In this article, we introduce the two dimensional Mellin transform M_(f)(s, t),give some properties, establish the Paley-Wiener theorem and Plancherel formula, present the Hausdorff-Young inequality, and find several applications for the two dimensional Mellin transform.     

Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules

A method is developed for the prediction of mass spectral ion counts of drug-like molecules using in silico calculated chemometric data. Various chemometric data, including polar and molecular surface areas, aqueous solvation free energies, and gas-phase and aqueous proton affinities were computed, and a statistically significant relationship between measured mass spectral ion counts and the combination of aqueous proton affinity and total molecular surface area was identified. In particular, through multilinear regression of ion counts on predicted chemometric data, we find that log₁₀(MS ion counts) = –4.824 + c ₁?PA + c ₂?SA, where PA is the aqueous proton affinity of the molecule computed at the SMD(aq)/M06-L/MIDI!//M06-L/MIDI! level of electronic structure theory, SA is the total surface area of the molecule in its conjugate base form, and c ₁ and c ₂ have values of –3.912 × 10^–2 mol kcal^–1 and 3.682 × 10^–3 Å^–2. On a 66-molecule training set, this regression exhibits a multiple R value of 0.791 with p values for the intercept, c ₁, and c ₂ of 1.4 × 10^–3, 4.3 × 10^–10, and 2.5 × 10^–6, respectively. Application of this regression to an 11-molecule test set provides a good correlation of prediction with experiment (R = 0.905) albeit with a systematic underestimation of about 0.2 log units. This method may prove useful for semiquantitative analysis of drug metabolites for which MS response factors or authentic standards are not readily available.

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M/M/1 Retrial Queue with Collisions and Transmission Errors

Methodology and Computing in Applied Probability - In this paper, an M/M/1 retrial queue with collisions and transmission errors is considered. The collision may occur when a primary arriving...     

The convective heat transfer analysis of the casson nanofluid jet flow under the influence of the movement of gyrotactic microorganisms

Jet flows provide an effective mode of energy transfer or mass transfer in industrial applications. When compared to traditional cooling through convection, jet flows have high heat and mass transfer coefficients. Further, the devices equipped with jet flow provides efficient use of fluid and also offers enhanced heat and mass transfer rates. Hence in this study, the jet flow of Casson nanofluid containing gyrotactic microorganisms that stabilises the nanoparticle suspension is discussed. To control the fluid from outside external magnetic field is imposed. The model with these characteristics are useful in the appliances like coolants in automobiles, nuclear reactors, micro-manufacturing, metallurgical process etc. Such a model is created by employing PDE, which are then transformed into a system of ODE. The DTM is employed to obtain the solution to system of equations, and the results are interpreted using graphs. It is perceived that the velocity of the nanofluid flow is decreased because of the increased yield stress created by the greater values of the Casson parameter. As a result, the temperature profile is found to be increasing. Meanwhile, it is observed that for increased value of chemical reaction parameter diminishes the nanoparticle concentration. The motile density is found to decrease for increase in the Peclet number and the bioconvection Schmidt number. Further, the thermophoresis improves the temperature and concentration profile of the nanofluid.     

Facile synthesis of Cu-LDH with different Cu/Al molar ratios: application as antibacterial inhibitors

Research on Chemical Intermediates - A range of Cu-LDHs has been synthesized by co-precipitation using metal nitrate precursors and sodium carbonate under varying molar ratios Cu/Al...     

Pressure‐Induced Conversion of a Paramagnetic FeCo Complex into a Molecular Magnetic Switch with Tuneable Hysteresis

A key challenge in the design of magnetic molecular switches is to obtain bistability at room temperature. Here, we show that application of moderate pressure makes it possible to convert a paramagnetic Fe^III₂Co^II₂ square complex into a molecular switch exhibiting a full dia‐ to paramagnetic transition: Fe^IICo^III ? Fe^IIICo^II. Moreover, the complex follows a rare behavior: the higher the pressure, the broader the magnetic hysteresis. Thus, the application of an adequate pressure allows inducing a magnetic bistability at room temperature with predictable hysteresis width. The structural studies at different pressures suggest that the pressure‐enhanced bistability is due to the strengthening of intermolecular interactions upon pressure increase. An original microscopic Ising‐like model including pressure effects is developed to simulate this unprecedented behavior. Overall, this study shows that FeCo complexes could be very sensitive piezo switches with potential use as sensors.     

Generalized discrete q-Hermite I polynomials and q-deformed oscillator

In this paper, we present an explicit realization of q-deformed Calogero-Vasiliev algebra whose generators are first-order q-difference operators related to the generalized discrete q-Hermite I polynomials recently introduced in [14]. Furthermore, we construct the wave functions and we determine the q-coherent states.     

Problemes aux limites pour l'equation de boltzmann: existence globale de solutions

This work is concerned by the initial and boundary value problem for the Boltzmann equation. Existence in the large and asymptotic behaviour results are proved for small data and general reemission laws. The colisional kernel satisfies the cut—off angular hypothesesand, the intermolecular potential is such that 7/3 <s≤∞ for the Dirichlet case and 7/3 <s≤5for the general case

Mot—clés: Equation de Boltzmann— Problèmes aux limites intérieurs et extérieurs — Gaz raréfiés —Condition aux limites de Dirichlet— Conditions aux limites non lináeaires— Existence globale de petites solutions     

Simple two-dimensional model for the elastic origin of cooperativity among spin states of spin-crossover complexes

We study the origin of the cooperative nature of spin crossover (SC) between low-spin and high-spin (HS) states from the viewpoint of elastic interactions among molecules. As the size of each molecule changes depending on its spin state, the elastic interaction among the lattice distortions provides the cooperative interaction of the spin states. We develop a simple model of SC with intra and intermolecular potentials which accounts for the elastic interaction including the effect of the inhomogeneity of the spin states and apply constant temperature molecular dynamics based on the Nosé-Hoover formalism. We demonstrate that, with increase of the strength of the intermolecular interactions, the temperature dependence of the HS component changes from a gradual crossover to a first-order transition.