COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems

Summary Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method.Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 Å and the energy well depth is increased to 1.0 kcal mol^-1.Two new general atom types, N⁺ _sp ² and O^- _sp ³ , have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships.     

DC corona discharge influence on chemical composition in mixtures of natural gas with air and its combustion exhaust with air

Experiments in dc supplied corona discharge in natural gas + air mixture and in combustion exhaust of natural gas + air mixture were realized. The influence of discharge on CO, CO₂, NO _x and other minority components was studied using IR absorption spectrometry. Production of NCO radicals in gas and consequent formation of NCO containing surface layers on a plate electrode was detected. In natural gas + air mixture after about 1 min oxygen poor combustion exhaust was produced due to slow combustion by corona discharge. Occurrence of various pulses in discharge current was typical.     

TERAHERTZ QUALITY CONTROL OF POLYMERIC PRODUCTS

We report on experiments that evaluate the potential of terahertz (THz) time-domain spectroscopy (TDS) for quality control of polymeric compounds. We investigate specimens out of a polyethylene compound with silver-coated titanium dioxide nanospheres and a glass-fiber reinforced epoxy composite. We further examine an industrial polymer product produced by injection molding. Our data demonstrates that THz imaging is a powerful tool for contactless quality control in the polymer industry.     

Total absolute curvature and tightness of noncompact manifolds

In the first part we prove an extension of the Chern-Lashof inequality for noncompact immersed manifolds with finitely many ends. For this we give a lower bound of the total absolute curvature in terms of topological invariants of the manifold. In the second part we discuss tightness properties for such immersions. Finally, we give an upper bound for the substantial codimension.

     

Orientational ordering of liquid crystals containing a difluoro-substituted phenyl ring

The orientational ordering of several liquid crystals containing a difluorosubstituted phenyl ring has been studied through the use of C-13 NMR. The fluorinated phenyl ring of these liquid crystals have C_s symmetry, so three order parameters are required to completely describe the ordering of this ring. All three of these order parameters have been calculated from carbon-fluorine dipolar coupling constants obtained from the carbon-fluorine splittings in the C-13 NMR spectra. Because of the complexity of the fluorine-coupled spectra, variable angle spinning (VAS) was used to resolve the carbon-fluorine splittings. In order to study the orientational ordering over wide ranges of temperature, we have developed an empirical correlation between the order parameter and the value of a carbon-fluorine dipolar coupling constant. This enabled us to study the change in the order parameter with temperature. The results of applying this method to several structurally similar liquid crystals containing the same type of difluorinated phenyl ring are presented. A comparison is made to a similar mono-fluorinated liquid crystal.     

A review of otoacoustic emissions

Otoacoustic emissions measured in the external ear canal describe responses that the cochlea generates in the form of acoustic energy. For the convenience of discussing their principal features, emitted responses can be classified into several categories according to the type of stimulation used to evoke them. On this basis, four distinct but interrelated classes can be distinguished including spontaneous, transiently evoked, stimulus-frequency, and distortion-product otoacoustic emissions. The present review details the findings that have been described for each emission type according to this classification schema. Additionally, the known features of emitted responses are discussed for both normally hearing and hearing-impaired humans and experimental animals, and with respect to their potential clinical applications. The findings reviewed here clearly indicate that future studies of otoacoustic emissions will significantly increase our understanding of the basic mechanisms of cochlear function while, at the same time, provide a new and important clinical tool.