Theoretical study of cyclization of 2′-hydroxychalcone

The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The E_E, ΔH_f and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate.     

An embedded atom method study of the equilibrium shapes of small platinum and palladium clusters

The embedded atom method (EAM) was used to determine the equilibrium shapes of small platinum and palladium clusters (N=5–60 atoms). The stability of various polyhedral symmetries was performed at 0K. A search for the presence of any other lower energy structures was also carried out. Pt clusters reconstructed to lower energy clusters even at the magic numbers. Pd also reconstructed to lower energy structures except at the magic number sizes where the icosahedron was found to be the most stable.     

Turbulence modelling of the shear layers in the trailing edge region of a modern rear-loaded airfoil at incidence

After carefull analysis in a turbulent zero-pressure gradient flow, various simple algebraic turbulence models were applied to the almost separated flow on the upperside of an airfoil at incidence. The Johnson-King and Horton non-equilibrium (or rate equation) models give clearly improved results.     

Modeling the pressure dependence of DC bias voltage in asymmetric,capacitive RF sheaths

A semianalytical model for capacitively coupled radio frequency (RF) sheaths of asymmetric (unequal electrode area) systems has been developed. It can be applied in the high-frequency (ω > ω _pi) regime at different pressures. An analytical approximation to the pressure-dependent ion density profile is used. The time-varying electric field and potential within the sheath are obtained by solving Poisson's equation. The current balance and zero net DC current conditions are applied to solve for the RF sheath parameters and DC bias voltage. The DC voltage ratio between the powered and grounded electrode sheaths increases as the pressure decreases, which results in a larger DC bias voltage at lower pressures     

Liquid crystal properties of some substituted pyrazines

A number of biphenyl, terphenyl analogues and ethynes which contain a pyrazine ring have been made and their liquid crystal transition temperatures, together with examples of birefringence measurements, are reported. All the 2,5-disubstituted pyrazine systems are liquid crystalline showing high birefringence values for the biphenyl and terphenyl analogues, whereas the 1,5-disubstituted systems are not liquid crystalline. The pyrazine ethyne systems exhibit very high birefringence values. X-ray diffraction has been used to identify the liquid crystal phases of 2-n-nonyloxy-5-(4'-propylbiphenyl-4-yl)pyrazine.