Synthesis of 3,4-dihydropyrimidin-2(1H)-ones and 1,4-dihydropyridines using ammonium carbonate in water

Various known and new 3,4-dihydropyrimidin-2(1H)-ones and 1,4-dihydropyridines are prepared efficiently via Biginelli and Hantzsch reactions using ammonium carbonate in water. Competition between Biginelli and Hantzsch reactions is observed with pyridine carbaldehydes. Using this methodology, Hantzsch esters are synthesized in higher yields and purities than with other procedures without the use of a catalyst or an organic solvent.     

Derivation of the consistent flexibility matrix for geometrically nonlinear Timoshenko frame finite element

A consistent flexibility matrix is presented for a large displacement equilibrium-based Timoshenko beam–column element. This development is an improvement and extension to Neuenhofer–Filippou [1] (1998. ASCE J. Struct. Eng. 124, 704–711) for geometrically nonlinear Euler–Bernoulli force-based beam element. In order to find weak form compatibility and strong form equilibrium equations of the beam, the Hellinger–Reissner potential is expressed. During the formulation process, an extended displacement interpolation technique named curvature/shearing based displacement interpolation (CSBDI) is proposed for the strain–displacement relationship. Finally, the extended CSBDI technique is validated for geometric nonlinear examples and accuracy of the method is investigated concluding improved convergence rates with respect to the general finite element formulation. Also it is seen that the use of force based formulation removes shear locking effects. The results demonstrate considerable accuracy even in presence of high axial loading in comparison with the displacement based approach.     

Analysis of 2,4,6-trinitrotoluene, pentaerythritol tetranitrate and cyclo-1,3,5-trimethylene-2,4,6-trinitramine using negative corona discharge ion mobility spectrometry

In this study, the capability of negative corona discharge ion mobility spectrometry (IMS) for quantitative magnitude of several explosives including 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN) and cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX) has been evaluated for the first time. The total current obtained with the negative corona discharge was about 100 times larger than that of IMS based on ⁶³Ni, which results in a lower detection limit and a wider linear dynamic range. The detection limits for PETN, TNT and RDX were 8×10⁻¹¹, 7×10⁻¹¹ and 3×10⁻¹⁰ g, respectively. The calibration plots for these explosives showed linear dynamic ranges of about four orders of magnitude.     

New porphyrins: synthesis,characterization, and computational studies

Molecular Diversity - New trans-A2B2-porphyrins substituted at phenyl positions were synthesized from 4-methylphthalic acid as a starting material through sequential multistep reactions. These...     

Anomalous behavior of fluid flow through thin carbon nanotubes

Theoretical and Computational Fluid Dynamics - Molecular dynamics simulation is used to study flow rate behavior of monoatomic fluid through carbon nanotube (CNT) against the pore diameter. All...     

Suppressing chaotic oscillations of a spherical cavitation bubble through applying a periodic perturbation

Nonlinear dynamics of a spherical cavitation bubble was studied. A method based on applying a periodic perturbation to suppress chaotic oscillations is introduced. The relation between this method and dual frequency ultrasonic irradiation is correlated to prove its applicability in applications involving cavitation phenomena. Results indicated its strong impact on reducing the chaotic oscillations to regular ones. The governing parameters are the secondary frequency value and the phase difference between the secondary frequency and the fundamental one. In the end, the possible application of this method in high intensity focused ultrasound tumor ablation as an instance, is discussed accounting for both free bubbles and microbubbles.     

Integrating thermal-concentration smoothed profile with lattice Boltzmann methods for simulating sedimentation of nonisothermal circular particles

A thermal-concentration smoothed profile-lattice Boltzmann method is proposed to study the effect of the concentration field on the dynamic behavior of nonisothermal cylindrical particles during the sedimentation process. The velocity, temperature, and concentration equations are solved using the lattice Boltzmann method. Moreover, the smoothed profile method is employed to enforce the nonslip boundary condition as well as constant temperature and constant concentration boundary conditions at the particles surfaces. Moreover, the Boussinesq approximation is used to couple the velocities, temperatures, and concentrations fields. The proposed combined method is validated by comparing the present numerical results with those found in the literature, showing good consistency. Then, the effect of the concentration buoyancy on the behavior of nonisothermal particles is discussed. In addition, the effect of Prandtl, Schmidt, and thermal Grashof numbers on the settling process is investigated. The results show that, by adding the effect of concentration, the maximum settling velocity of hot particles is reduced more relative to the cold ones; accordingly, the cold particles are settled faster than the hot ones. Finally, the sedimentation of two particles in a container at high thermal Grashof is investigated. It is shown that, at high thermal Grashof, there is an intense competition between the buoyancy force and gravity for the hot particles. The buoyancy flow generated leads to the reversal of the drafting-kissing-tumbling motion of the hot particles, making the particles move upward.     

Numerical Study of Spin-Dependent Transport Through a Magnetic Quantum Wire with Lattice Vacancy

The impact of lattice vacancy on the spin dependent transport properties of a magnetic-quantum wire (MQW) has been investigated. A simple tight binding Hamiltonian to describe the model is used, where the quantum wire is attached to two semi-infinite one-dimensional non-magnetic electrodes. Based on the Landauer–Buttiker formalism all the calculations are performed numerically which describe two-terminal conductance. The results suggest that in presence of vacancy the transmission reduces and vacancy creates quasilocalized states around zero energy (E _f = 0). In order to investigate spin-filtering effect of (MQW), the degree of polarization in the presence and absences of vacancy has been studied. Also it is found that the effect of vacancy decreases when the size of MQW increases. The results show that a magnetic quantum wire can be used as a spin filter. The application of the predicted results may be useful in designing molecular spin-polarized transistors in the future.