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61.
S. David Morley Raymond J. Abraham Ian S. Haworth David E. Jackson Martin R. Saunders Jeremy G. Vinter 《Journal of computer-aided molecular design》1991,5(5):475-496
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 The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated.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. 相似文献
62.
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. 相似文献
63.
Frank Rutz Martin Koch Shilpa Khare Martin Moneke Heike Richter Uwe Ewert 《International Journal of Infrared and Millimeter Waves》2006,27(4):547-556
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. 相似文献
64.
65.
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 Cs 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. 相似文献
66.
A review of otoacoustic emissions 总被引:32,自引:0,他引:32
R Probst B L Lonsbury-Martin G K Martin 《The Journal of the Acoustical Society of America》1991,89(5):2027-2067
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. 相似文献
67.
V.A. Khoze A.D. Martin M.G. Ryskin 《The European Physical Journal C - Particles and Fields》2002,24(3):459-468
The rich structure of photon-exchange processes at hadron colliders is studied. We discuss central vector meson production
, W production and production. Each process has distinct, and large, soft pp rescattering effects, which can be directly observed by detecting the outgoing protons. This allows a probe of the optical
density of the proton, which plays a crucial role in the evaluation of the rapidity gap survival probabilities in diffractive-like
processes at hadron colliders. We note that an alternative mechanism for production is odderon, instead of photon, exchange; and that the ratio of odderon to photon contributions is enhanced (suppressed)
for vector meson production.
Received: 1 February 2002 / Revised version: 4 April 2002 / Published online: 22 May 2002 相似文献
68.
Motivated by Gauss's first proof of the Fundamental Theorem of Algebra, we study the topology of harmonic algebraic curves.
By the maximum principle, a harmonic curve has no bounded components; its topology is determined by the combinatorial data
of a noncrossing matching. Similarly, every complex polynomial gives rise to a related combinatorial object that we call a
basketball, consisting of a pair of noncrossing matchings satisfying one additional constraint. We prove that every noncrossing
matching arises from some harmonic curve, and deduce from this that every basketball arises from some polynomial. 相似文献
69.
Andrew S. Zektzer Gary E. Martin Raymond N. Castle 《Journal of heterocyclic chemistry》1987,24(3):879-884
Phenanthro[3,4:3′,4′]phenanthro[2,1-b]thiophene ( 1 ) served as the model system to evaluate two-dimensional proton zero quantum coherence nmr in order to establish the vicinal proton-proton connectivities. The utility of the two-dimensional proton zero quantum nmr experiment has been compared with the utility of the traditional autocorrelated proton-proton (COSY) experiment. In the case of a molecule such as 1 , where the proton chemical shifts are so highly congested, the zero quantum coherence experiment provides data not obtainable from the COSY experiment. 相似文献
70.
We give a self‐contained proof of the preservation theorem for proper countable support iterations known as “tools‐preservation”, “Case A” or “first preservation theorem” in the literature. We do not assume that the forcings add reals. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献