Theoretical investigation of micropolar fluid flow between two porous disks

The steady, laminar, incompressible and two dimensional micropolar flow between two porous disks was investigated using optimal homotopy asymptotic method(OHAM) and fourth order Runge–Kutta numerical method. Comparison between OHAM and numerical method shows that OHAM is an exact and high efficient method for solving these kinds of problems. The results are presented to study the velocity and rotation profiles for different physical parameters such as Reynolds number, vortex viscosity parameter, spin gradient viscosity and microinertia density parameter. As an important outcome, the magnitude of the microrotation increases with an increase in the values of injection velocity while it decreases by increasing the values of suction velocity.

Theoretical Investigation of Influence of Mechanical Stress on Magnetic Properties of Ferromagnetic/Antiferromagnetic Bilayers Deposited on Flexible Substrates

Effect of mechanical stress on magnetic properties of an exchange-biased ferromagnetic/antiferromagnetic bilayer deposited on a flexible substrate is investigated. The hysteresis loops with different magnitudes and orientations of the stress can be classified into three types. The corresponding physical conditions for each type of the loop are deduced based on the principle of minimal energy. The equation of the critical stress is derived, which can judge whether the loops show hysteresis or not. Numerical calculations suggest that except for the magnitude of the mechanical stress, the relative orientation of the stress is also an important factor to tune the exchange bias effect.

New materials based on carbazole for optoelectronic device applications:Theoretical investigation

A quantum-chemical investigation on the structural and optoelectronic properties of two materials based on carbazole is carried out.The purpose is to display the effect of grafting the fluorine atoms on their optoelectronic and physico-chemical properties.In addition to solubility in the polar solvents and the modification in geometric parameters,the substitution of fluorine destabilizes the HOMO and LUMO levels,decreases the band gap energy and raises conjugation length.These properties suggest the substituted fluorine compound as a good candidate for optoelectronic applications.

Theoretical Investigation on the Charge Transport Properties of 2,5-Di(cyanovinyl)-thiophene/furan with the Kinetic Monte Carlo Method

Exploring, designing, and synthesizing novel organic field-effect transistor （OFET） materials have kept an important and hot issue in organic electronics. In the current work, the charge transport properties for 2,5-di（cyanovinyl）thiophene/furan crystal associating two pentafluorophenyl units linked via the azomethine bond, CTE and CFE have been theoretically investigated by means of density functional theory （DFT） calculations coupled with the incoherent charge-hopping mechanism and the kinetic Monte Carlo simulation. Results show that these two compounds possess remarkably low-lying HOMO （-7.0 eV） and LUMO （-4.0 eV） levels, as well as large electron affinities （〉 3.0 eV）, which indicate their high stability exposed to air as promising OFET materials. However, the ph value at room temperature （T = 300 K） is predicted to be 2.058x10^7 cm26Vl·s-1, and the is as low as 9.834^10-8 cm2-V-l.s-1 for CFT crystal. Meanwhile, these two values are 7.561 x 10-8 and 8.437 x 10-8 cm2.V-I.s-1 for the CFE crystal, respectively. Furthermore, the simulation of angle-dependent mobility in the a-b, a-c, and b-c crystal planes shows that the charge transport in CTE and CFE crystals is remarkably anisotropic, which maybe is helpful for the fabrication of high-performance OFET devices.

Theoretical Investigation on the Low-Lying States of LaP Molecule

The completely unexplored LaP molecule is investigated by ab initio methods. Potential energy curves for the lowlying states of LaP are constructed by means of the diffusion Monte Carlo method combined with three different trial functions. Spectroscopic constants are also numerically derived and the ground state is assigned, looking forward to experimental comparisons. Moreover, variations of the permanent dipole moments as a function of the internuclear separation for the two lowest states of the diatomic LaP are studied and analyzed.

THEORETICAL INVESTIGATION OF COLLISION ENERGY EFFECT ON REACTION O(?) BARIUM WITH METHYL BROMIDE

The reac dynamics on Ba+BrCH_3→BaBr+CH_3 has been investigated in the first proposed potential energy surface of the generalized LEPS type,using the quasiclassical trajectory method.In simulation of the conditions in molecular beam experiments,the results of the present study show significant effect of the reagent collision energy on the dynamics of the reaction,and are in good agreement with the experimental ones.

A Theoretical Investigation on Rectifying Performance of a Single Motor Molecular Device

We report ab initio calculations of the transport behavior of a phenyl substituted molecular motor. The calculated results show that the transport behavior of the device is sensitive to the rotation degree of the rotor part. When the rotor part is parallel with the stator part, a better rectifying performance can be found in the current-voltage curve. However, when the rotor part revolves to vertical with the stator part, the currents in the positive bias region decrease slightly. More importantly, the rectifying performance disappears. Thus this offers us a new method to modulate the rectifying behavior in molecular devices.

Construction of 3,9-diazatetraasteranes and 3,9-diazatetracyclododecanes by photocycloaddition reaction of 1,4-dihydropyridines:Experimental and theoretical investigation

A photocycloaddition reaction of ethyl 1,4-diaryl-1,4-dihydropyridine-3-carboxylate for the construction of 3,9-diazatetraasteranes(Pr)and 3,9-diazatetracyclododecanes(P2)is reported for the first time.The types of reaction product clearly differ with solvent,regardless of the irradiation wavelength.The difference in Pi and P2 lies in the second step of the intramolecular[2+2]photocyclization.In order to further investigate this phenomenon and gain a deeper understanding of the photochemical behavior of 1,4-dihydropyridines,DFT and TDDFT theoretical calculations are performed.The results provide a good explanation for the formation of 3,9-diazatetraasteranes and 3,9-diazatetracyclododecanes.

Theoretical investigation of core mode cut-off condition for tapered multicore fiber

Core mode cutoff is a useful concept not only for a tapered single-core fiber(SCF) but also for a tapered multicore fiber(MCF) to realize cladding mode transmission. In this paper, cut-off conditions of either core mode for tapered SCFs or supermodes for MCFs are theoretically investigated. Rigorous analytical formulas are derived for the modes of SCF by a three-layer waveguide model, and an approximation formula of the cut-off condition is given for the LP01 mode. The supermodes of MCFs are analyzed by the coupling mode theory, and the cut-off condition is calculated by a numerical method. Simulation results show that the in-phase supermode of MCFs has a similar cut-off condition with that of SCF. Based on this property, a convenient approximate formula is given to estimate the cut-off condition of the in-phase supermode for tapered MCFs.

Theoretical investigation of laser-generated guided waves in hollow cylinders

The problem of the laser-generated guided elastic waves in hollow cylinders is inves-tigated numerically by using the method of eigen-function expansion. The explicit expression of the transient waveform is given for the case of the outer surface of the hollow cylinder beat axi-symmetrically by four laser pulses with same energy. The characteristics of the transient waveform are explained based on the dispersive relations.

Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.

Theoretical and Experimental Investigation of Flexural Vibration Transfer Properties of High-Pressure Periodic Pipe

According to the theory of phononic crystals, the hydraulic pipeline is designed to be a periodic structure composed of steel pipes and hoses to suppress the vibration of the hydraulic system with band gaps. We present theoretical and experimental investigations into the flexural vibration transfer properties of a high-pressure periodic pipe with the force on the inner pipe wall by oii pressure taken into consideration. The results show that the vibration attenuation of periodic pipe decreases along with the elevation of working pressure for the hydraulic system, and the band gaps in low frequency ranges move towards high frequency ranges. The periodic pipe has good vibration attenuation performance in the frequency range below 1000 Hz and the vibration of the hydraulic system is effectively suppressed. A11 the results are validated by experiment. The experimental results show a good agreement with the numerical calculations, thus the flexural vibration transfer properties of the high- pressure periodic pipe can be precisely calculated by taking the fluid structure interaction between the pipe and oil into consideration. This study provides an effective way for the vibration control of the hydraulic system.

Syntheses,Crystal Structures and Theoretical Calculation of Two Transition Metal Dinuclear Complexes

Two transition metal dinuclear complexes of [Mn2（OOCC6H4SSC6H4COO）- （Phen）2（H20）]n 1 and [CuE（OOCC6H4S）2（Phen）2] 2 were hydrothermally synthesized by the reaction of equivalent metal dichloride with 2,2＇-dithiobis（benzoic acid） （HE-DTBB）. Structure analysis indicates that each Mn2＋ ion in I is coordinated by one chelate phen ligand, one bridging water molecule and three DTBB ligands forming Mn2＋ dinuclear units which are further linked into one-dimensional chain by DTBB ligand. Under similar reaction conditions, the 2,2＇-dithio- his（benzoic acid） ligand undergoes thiol reduction to form 2-mercaptobenzoic （H-2-MBA） in 2 where two Cu2＋ ions are coordinated by phen and MBA ligands only constructing a dinuclear unit.

Facile interconversions of topology and aromaticity of expanded porphyrin in solution

The dynamic transformations of conformations and aromatic properties of [32]octaphyrins（1.0.1.0.1.0.1.0） through rotating the pyrrolic ring of the macrocycles are demonstrated by theoretical simulations in CH2Cl2 solution. Facile multistep isomeriza- tions involving antiaromatic-Htickel and aromatic-Mobius topologies were also predicted by density functional theory （DFT）. The understanding of changes in topologies and aromaticities of free-base expanded porphrins may provide useful information to build new macrocycles with unique properties.