Comparison between standard and counterpoise-corrected optimization using some hydrogen and halogen bonded systems

The effect of the counterpoise correction on the geometries, stabilization energies, and vibrational harmonic frequencies of some hydrogen- and halogen-bonded systems (B?=?CH₃CN,?HCN,?NH₃,?N₂,?CO,?H₂O,?H₂S,?PH₃;?HX?=?HF,?HCl,?HBr,?HCN,?HCF₃; XY?=?Br₂,?BrCl,?BrF,?Cl₂,?ClF,?F₂) has been analysed at the MP2 level of theory using the popular 6-311++G(d,p) basis set. The optimized B?···?H and B?···?X bond lengths increase with counterpoise (CP) correction. In some cases standard values and in other cases CP-corrected values are close to experimental data. The absolute values of complexation energies of CP-corrected structures are higher than standard by inclusion of BSSE correction. The effect of CP correction on intermolecular bond lengths and complexation energies of B?···?XY series are usually higher than B?···?HX. Also, this effect is higher for H₂S and PH₃ groups. The CP correction changes the vibrational harmonic frequencies by 0–100%. The changes are frequently lower than 20% for frequencies higher than 300?cm^?1.     

Computational studies on cyclic [n]paraphenyleneacetylenes using homodesmotic reactions

Cyclic [n]paraphenyleneacetylenes ([n]CPPAs) are potentially useful compounds for molecular electronics. In this article, a homodesmotic reaction scheme coupled with density functional theory has been used to estimate theoretically strain energies and heats of formation of [n]CPPAs. Calculations have been done for a series of [n]CPPAs, containing up to ten phenylacetylene units. Strain energies of [n]CPPAs decrease, while heats of formation increase steadily with the increase in the number of phenylacetylene units using homodesmotic reaction schemes. B3LYP and mPW1PW91 functionals have been used with the Pople basis set 6-31G* to analyze the trends. The results are sensitive to the scheme of homodesmotic reaction chosen, thereby necessitating careful chemical consideration before spending considerable computational resources for higher [n]CPPAs not considered here. Computational estimates for the ring diameter of [n]CPPAs and absolute entropy have also been obtained here. The HOMO-LUMO gaps of the belt shaped [n]CPPAs show an odd–even difference. In addition, the HOMOs of the [3]CPPA, [5]CPPA, [7]CPPA and [9]CPPA are doubly degenerate.     

Laminar natural convection between vertical isothermal heated plates with different temperatures

Numerical investigation of laminar free convection heat transfer in the vertical parallel plate channel with asymmetric heating is presented. Both inlet and exit effects are included into the analysis. A numerical solution is obtained for a Prandtl number of 0.71 and for modified Rayleigh number [`(Ra)]\overline {Ra} = 10⁻¹ ÷ 10⁵, and varying heating ratio T_R = 0 ÷ 1 and aspect ratio A = 10. Fully elliptic Navier-Stokes and energy equations are solved using the finite volume techniques with staggered grid arrangements. The obtained results show a strong influence of the temperature ratio on local and average heat transfer coefficient on the hot and cold plates. With reduction of T_R the heat transfer parameter on the hot wall grows, and on the cold one, on the contrary, it decreases. As a result, the total heat exchange from two plates depends poorly on the parameter T_R.     

Efficient visible-light-induced photocatalytic degradation of MO on the Cr-nanocrystalline titania-S

In order to improve visible light photocatalytic activities of the nanometer TiO₂, a novel and efficient Cr,S-codoped TiO₂ (Cr-TiO₂-S) photocatalyst was prepared by precipitation-doping method. The crystalline structure, morphology, particle size, and chemical structure of Cr-TiO₂-S were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), and Fourier transform infrared (FT-IR) techniques, respectively. Results indicate that the doping of Cr and S, cause absorption edge shifts to the visible light region (λ > 420 nm) compare to the pure TiO₂, reduces average size of the TiO₂ crystallites, enhances desired lattice distortion of Ti, promotes separation of photo-induced electron and hole pair, and thus improves pollutant decomposition under visible light irradiation. The photocatalytic activities of Cr-TiO₂-S nanoparticles were evaluated using the photodegradation of methyl orange (MO) as probe reaction under the irradiation of UV and visible light and it was observed that the Cr-TiO₂-S photocatalyst shows higher visible photocatalytic activity than the pure TiO₂. The optimal Cr-TiO₂-S concentration to obtain the highest photocatalytic activity was 5 mol% for both of Cr and S.     

Loss of atom interference due to a random phase

We suggest a model where the influence of an environment on the atom interference is associated with a random phase. The model consists of sending a two-level state atom through two cavities, both containing a standing wave field in the Bragg regime and Raman–Nath regime, respectively. In view of this model, we can visualize the loss of interference fringes if the randomness of the phase increases, and the restoration of the pattern when it decreases, as which-path information. Then, the controllable random noise acts as a decoherence that would destroy the quantum features.     

Locking bandwidth and birefringence effects for polarized optical injection in vertical-cavity surface-emitting lasers

The aim of this paper is to investigate the effects of external optical injection taking account of polarization and electron spin properties in vertical-cavity surface-emitting lasers (VCSELs). Using external polarized injection we seek the locked phases and amplitudes of specific polarized fields in terms of injection level and frequency detuning, taking account of two kinds of distinguishable carrier density (spin-up and spin-down). For the conventional form of optical injection without taking account of spin-polarized fields there are three fundamental equations describing the carrier density, field amplitude and phase. However, by using the spin flip model (SFM), the combined effect of polarized fields along two perpendicular crystal axes and electron spin properties results in six equations. We analyse the conditions for stable locking and also the influence of birefringence effects on the stability map of detuning versus optical injection for both cases of injection polarized parallel and perpendicular to the lasing mode of the solitary VCSEL. For given values of pumping and spin relaxation rate there is a minimum birefringence rate for orthogonal injection. Above this value three regions of elliptical polarization are found in the stability map, namely “quasi-stability” (QS), “coupled limit cycle” (CLC) and “coupled chaos” (CC). The three regions of linear polarization, namely chaos, limit cycle and stability, are reduced in area compared to the case of parallel injection. For orthogonal injection it is found that increased birefringence or reduced spin relaxation rate causes the stable locking region to begin at higher injected power and frequency detuning.     

A Method for Determining the Dielectric Constant of Microwave PCB Substrates

This paper presents a simple method for determining the dielectric constant of microwave PCB substrates. In the presented method, a bandpass microstrip filter designed on the PCB substrate with a user-predicted dielectric constant value is implemented for a given center frequency. The simulation results of the designed bandpass filter are obtained by the help of microwave design software; XFDTD?. Experimental results regarding the filter frequency characteristic are accomplished by means of a vector network analyzer. The simulation results of the designed filter are modified to overlap with the experimental ones by varying the dielectric constant value. When the simulation and experimental results are overlapped, the value of dielectric constant is accurately selected. In order to illustrate the validity of proposed method, the dielectric constant values of flame resistant-4 (FR4) substrates are acquired at IEEE 802.11b/g and IEEE 802.11a wireless local area network (WLAN) application frequencies. The results obtained by using the presented method agree with the previous studies in the literature.     

A sunlight-induced method for rapid biosynthesis of silver nanoparticles using an <Emphasis Type="Italic">Andrachnea chordifolia</Emphasis> ethanol extract

In this study a sunlight-induced method for rapid synthesis of silver nanoparticles using an ethanol extract of Andrachnea chordifolia is described. The silver nitrate solutions (1 mM) containing the ethanol extract of Andrachnea chordifolia were irradiated by both sunlight radiation and by sunlight radiation passed through different colored filters (red, yellow or green). The smallest size of silver nanoparticles was obtained when a silver ion solution was irradiated for 5 minutes by direct sunlight radiation. Further examination of the shape and size and of the surface chemistry of these biogenic silver nanoparticles, which were prepared under sunlight radiation, was carried out using transmission electron microscopy and infrared spectroscopy, respectively. Transmission electron microscopy images show spherical particles with an average size of 3.4 nm. Hydroxyl residues were also detected on the surface of these biogenic silver nanoparticles fabricated using plant extract of Andrachnea chordifolia under sunlight radiation. Our study on the reduction of silver ions by this plant extract in darkness shows that the synthesis process can take place under dark conditions at much longer incubations (48 hours). Larger silver polydispersed nanoparticles ranging in size from 3 to 30 nm were obtained when the silver ions were treated with the ethanol extract of Andrachnea chordifolia under dark conditions for 48 hours.     

The sound generated by a square cylinder with a splitter plate at low Reynolds number

The generation of aerodynamic sound by the interaction of flow at a Reynolds number of 150 and a Mach number of 0.2 with a rigid square cylinder attached to a rigid thin flat plate is numerically investigated. When the length of the plate is varied from L=0.5D to 6D, where D is the side length of the square cylinder, the results can be grouped into three distinct regimes. For the first regime (L?D), the sound levels decrease with increasing plate length. A 3 dB sound reduction is obtained when the length of the plate is D. For the second regime (1.25D?L?4.75D), the sound levels increase with increasing plate length. For the third regime (5D?L?6D), the sound levels decrease as the length of the plate increases but the levels are higher than for the other regimes. Results also show that the lift fluctuation is the dominant sound source. These acoustic results can be explained in terms of the fluid mechanics occurring in the near wake of the cylinder.