The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study

This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data.     

Modeling of Tarsus-Adana-Gaziantep highway-induced noise pollution within the scope of Adana city and estimated the affected population

The purpose of this study is, via employing SoundPLAN 7.3 software, to model the noise pollution that Tarsus-Adana-Gaziantep (TAG) Highway passing through Adana city induces in Adana city center and to designate the ratio of population exposed to the noise. The study was executed in an area extending from a 17 km-route of TAG Highway passing through Adana city center and 1900.62 ha area that surrounding 500 m north and 500 m south directions of this particular route.     

The investigation of K‐shell fluorescence parameters of Zn–Fe alloys with different grain size and microstrain values

It is known that zinc alloys with iron group metals have better corrosion resistance than pure zinc. Owing to the corrosion resistance of these alloys, Zn–Fe coatings are widely used in automotive industry and have excellent mechanical performance. In this work, we investigated the relationship between the changes in the measured X‐ray fluorescence parameters (K_β/K_α, σ_Kα and σ_Kβ) and the changes in the structural parameters such as microstrain or grain size values for Zn–Fe alloys that were prepared with different pH values. To explain these changes, the K_α and K_βX‐ray production cross sections, and the K_β/K_αX‐ray intensity ratio values were calculated by three different ways for the elemental forms of Zn and Fe. The structural parameters, such as microstrain and grain size, were also calculated. We expect that the outer shell electronic distribution affects the structural parameters of the produced Zn–Fe alloys, changing the measured K_α and K_βX‐ray production cross sections, and the K_β/K_αX‐ray intensity ratio values. We also show that Zn–Fe alloy mi nimum microstrain value corresponds to the maximum changes in K_βX‐ray production cross‐section values of Fe and Zn. Copyright © 2017 John Wiley & Sons, Ltd.     

Coumarin Based Highly Selective “off-on-off” Type Novel Fluorescent Sensor for Cu<Superscript>2+</Superscript> and S<Superscript>2−</Superscript> in Aqueous Solution

Solvent free synthesis of 6,7-dihydroxy-3-(3-chlorophenyl) coumarin (CFHC) was designed and obtained by the interaction of 2-(2,4,5-trimethoxyphenyl)-1-(3-chlorophenyl)acrylonitrile with pyridinium hydrochloride in the presence of silica gel by using microwave irradiation. The characterization of CFHC was confirmed by FT-IR, ¹H, ¹³C, ¹³C–APT and 2D HETCOR spectroscopy methods. The optical behavior of CFHC towards metal ions was investigated by UV-visible and fluorescence spectroscopy. CFHC showed “on–off” type fluorescence response towards Cu²⁺ with high selectivity in aqueous solution (CH₃CN/H₂O, 9/1, v/v). Once binding with Cu²⁺, CFHC-Cu²⁺ complex also displayed high selectivity for sulfide, resulting in “off–on” type sensing of sulfide anion.

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Graphical abstract Visual fluorescence changes upon addition of various metal ions (5.0 eq.) to CFHC in CH₃CN/H₂O (90:10, v/v) under UV excitation (365 nm)

     

Nonadiabatic Van der Pol oscillations in molecular transport

The force exerted by the electrons on the nuclei of a current-carrying molecular junction can be manipulated to engineer nanoscale mechanical systems. In the adiabatic regime a peculiarity of these forces is negative friction, responsible for Van der Pol oscillations of the nuclear coordinates. In this work we study the robustness of the Van der Pol oscillations against high-frequency sources. For this purpose we go beyond the adiabatic approximation and perform full Ehrenfest dynamics simulations. The numerical scheme implements a mixed quantum-classical algorithm for open systems and is capable to deal with arbitrary time-dependent driving fields. We find that the Van der Pol oscillations are extremely stable. The nonadiabatic electron dynamics distorts the trajectory in the momentum-coordinate phase space but preserves the limit cycles in an average sense. We further show that high-frequency fields change both the oscillation amplitudes and the average nuclear positions. By switching the fields off at different times one obtains cycles of different amplitudes which attain the limit cycle only after considerably long times.     

Hypergeometric Gaussian beam and its propagation in turbulence

We study propagation characteristics of hypergeometric Gaussian beam in turbulence. In this context, we formulate the receiver plane intensity using extended Huygens–Fresnel integral. From the graphical results, it is seen that, after propagation, hypergeometric Gaussian will in general assume the shape of a dark hollow beam at topological charges other than zero. Increasing values of topological charge will make the beam broader with steeper walls. On the other hand, higher values of hollowness parameter will contract into a narrower shape. Raising the topological charge or the hollowness parameter individually will cause outer rings to appear. Both increased levels of turbulence and longer propagation distances will accelerate the beam evolution and help reach the final Gaussian shape sooner. At lower wavelengths, there will be less beam spreading.     

Nonlinear optical rectification and the second and third harmonic generation in Pöschl–Teller quantum well under the intense laser field

In this work, the effect of a non-resonant intense laser field on the optical rectification and second and third harmonic generation in a Pöschl–Teller quantum well is theoretically investigated. In this regard, the coefficients of nonlinear optical rectification and second and third harmonic generation are obtained by using the compact-density matrix approach and an iterative method. Different values of the asymmetry parameters of the Pöschl–Teller potential as well as intense laser field strength have been considered. Numerical results presented for a typical GaAs quantum wells show that higher-order optical effects are considerably sensitive to intense laser field and can be adjusted by a correct choice of asymmetry parameters of the potential.     

A SASE free electron laser optimization based on new generation in-vacuum undulators

Optimization studies for an accelerator based light source, namely self-amplified spontaneous emission (SASE) free electron laser (FEL), based on new generation in-vacuum hybrid and superconducting undulator configurations, are compared and discussed. It is shown that the FEL wavelength should be down to soft X-rays ($～3\mathrm{nm}$) part of the spectrum while keeping the same linear accelerator (linac) energy about 1 GeV. On the other hand, numerical calculations and simulation results of the main performance parameters for SASE operation (1D gain length, saturation power and saturation length), are optimized. Finally, technological advantages and challenges for both cases, are briefly mentioned.