Low-energy gamma-ray sources observed by the MISO telescope

Summary The MISO telescope is a gamma-ray detector operating in the (0.1÷20) MeV energy range. This instrument was flown success-fully from Palestine, Texas (U.S.A.) in May 1977, October 1978, September 1979 and May 1980. During the four flights, the telescope observed a number of galactic and extragalactic sources. The Crab Nebula was detected in 1980 and its spectrum was measured up to 2 MeV. Cygnus X-1 was observed in 1979 and 1980 and was found to be in different hard X-ray states on each occasion: in a superlow state in 1979 and in a low state in 1980. The COS-B high-energy (E>50 MeV) gamma-ray sources CG 135+1 (1978) and CG 195+4 (1978) were also observed by the same instrument. From the region containing CG 135+1 a 5σ excess was measured in the counting rate of the telescope above 120 keV. No statistically significant low-energy gamma-ray flux was detected from CG 195+4. The Seyfert galaxies NCG 4151 (1977, 1979, 1980), and MCG 8-11-11 (1979), the BL LAC object MK 501 (1979) and the ?peculiar? galaxy NGC 1275 (1979) were also searched for gamma-ray emission. The data on NGC 4151 and MCG 8-11-11 are consistent with power law spectra having photon indices α∼1 in the (0.1÷3) MeV energy range. Above this energy, the MISO and SAS-2/COS-B measurements require spectral breaks to α≥3. Upper limits were obtained on the emission from both MK 501 and NGC 1275. Paper presented at the 2° Convegno Nazionale di Fisica Cosmica, held at L'Aquila, 29 May–2 June 1984.     

A Theoretical Study of the Methyl and Aldehyde Torsion FIR Spectra in Symmetric Propanal Isotopomers

This paper is an extension of the techniques developed by us [A. Vivier-Bunge, V. H. Uc, and Y. G. Smeyers, J. Chem. Phys. 109, 2279 (1998)] for standard propanal. In that paper the potential energy surface for the simultaneous methyl and asymmetric aldehydic torsions was calculated at RHF/MP2 level using the 6-311(3df,p) basis set for propanal. The fit of the energy values to symmetry-adapted functional forms was carried out by using the 28 energy values which retain the C(3) dynamical symmetry of the methyl group in the optimization procedure. With this potential, as well as with the kinetic parameters and the electric dipole moment variations, the FIR frequencies and intensities for the methyl and aldehyde torsions of seven symmetric isotopomers of propanal were determined theoretically using two-dimensional calculations. The calculated spectra of propanal and three of its isotopomers were compared with the available experimental data. It is found that the calculations for the cis conformer satisfactorily reproduce the aldehyde and methyl torsion spectra and furnish also methyl torsionally excited progressions for the aldehyde torsion modes. The methyl torsion frequencies agree especially well whenever the methyl group is nondeuterated. The small deviations encountered for the deuterated compound are probably due to some mass effect, such as the zero-point vibrational energy correction, which is not taken into account in the present calculations. Finally, the influence of the deuteration on the intensities is discussed. Copyright 2000 Academic Press.     

On the Continuity and Absolute Continuity of Random Closed Sets

Abstract

In the case of real-valued random variables, the concept of absolute continuity is well-defined in terms of the absolute continuity of the probability law of a random variable with respect to the usual Lebesgue measure, since both are acting on the same Borel sigma algebra on the real line. Naturally, the same extends to random vectors with real components. A satisfactory and commonly accepted definition of absolute continuity of random closed sets is not available, while in various applications this would help in clarifying the kind of randomness of a random set. We introduce here a definition that is shown to be an extension of the concept related to real-valued random variables, such that also for random sets it is true that absolute continuity implies continuity. Significant examples and counter examples are presented to illustrate the role of our definition in concrete cases. The relationship between our definition and others in well-accepted literature is shown.     

How sensitive are nanosecond molecular dynamics simulations of proteins to changes in the force field?

The sensitivity of molecular dynamics simulations to variations in the force field has been examined in relation to a set of 36 structures corresponding to 31 proteins simulated by using different versions of the GROMOS force field. The three parameter sets used (43a1, 53a5, and 53a6) differ significantly in regard to the nonbonded parameters for polar functional groups and their ability to reproduce the correct solvation and partitioning behavior of small molecular analogues of the amino acid side chains. Despite the differences in the force field parameters no major differences could be detected in a wide range of structural properties such as the root-mean-square deviation from the experimental structure, radii of gyration, solvent accessible surface, secondary structure, or hydrogen bond propensities on a 5 to 10 ns time scale. The small differences that were observed correlated primarily with the presence of charged residues as opposed to residues that differed most between the parameter sets. The work highlights the variation that can be observed in nanosecond simulations of protein systems and implications of this for force field validation, as well as for the analysis of protein simulations in general.     

Fast and flexible synthesis of pantothenic acid and CJ-15,801

The fast and efficient syntheses of pantothenic acid and the antiparasitic agent CJ-15,801 have been achieved starting from a common imide unit through the selective manipulation of enamide intermediates.     

CCSD(T) study of dimethyl-ether infrared and Raman spectra

CCSD(T) state-of-the-art ab initio calculations are used to determine a vibrationally corrected three-dimensional potential energy surface of dimethyl-ether depending on the two methyl torsions and the COC bending angle. The surface is employed to obtain variationally the lowest vibrational energies that can be populated at very low temperatures. The interactions between the bending and the torsional coordinates are responsible for the displacements of the torsional overtone bands and several combination bands. The effect of these interactions on the potential parameters is analyzed. Second order perturbation theory is used as a help for the understanding of many spectroscopic parameters and to obtain anharmonic fundamentals for the 3N - 9 neglected modes as well as the rotational parameters. To evaluate the surface accuracy and to verify previous assignments, the calculated vibrational levels are compared with experimental data corresponding to the most abundant isotopologue. The surface has been empirically adjusted for understanding the origin of small divergences between ab initio calculations and experimental data. Our calculations confirm previous assignments and show the importance of including the COC bending degree of freedom for computing with a higher accuracy the excited torsional term values through the Fermi interaction. Besides, this work shows a possible lack of accuracy of some available experimental transition frequencies and proposes a new assignment for a transition line. As an example, the transition 100 → 120 has been computed at 445.93 cm(-1), which is consistent with the observed transition frequency in the Raman spectrum at 450.5 cm(-1).     

An ALE-based numerical technique for modeling sedimentary basin evolution featuring layer deformations and faults

In this paper we present a numerical tool to simulate dynamics of stratified sedimentary basins, i.e. depressions on the Earth’s surface filled by sediments. The basins are usually complicated by crustal deformations and faulting of the sediments. The balance equations, the non-Newtonian rheology of the sediments, and the depth-porosity compaction laws describe here a model of basin evolution. We propose numerical schemes for the basin boundary movement and for the fault tracking. In addition, a time splitting algorithm is employed to reduce the original model into some simpler mathematical problems. The numerical stability and the other features of the developed methodology are shown using simple test cases and some realistic configurations of sedimentary basins.     

Temperature-modulated differential scanning calorimetry for the study of reversing and nonreversing heat flow of shape memory alloys

The measurement of the thermophysical parameters associated with the thermoelastic martensitic transformation (TMT) of shape memory alloys (SMAs) is fundamental for the correct simulation of the process describing the outcome of SMA actuation. In particular, there are two important energy components during a TMT: the first one is a reversing form related to the nucleation and accommodation of martensite twin boundaries upon cooling, and it is restored when the martensite is heated up to austenite finishing transformation temperature. The second one is represented by a nonreversing form associated with the movement of the grain interfaces, with the defect forming and with the work raised when a plastic transformation occurs. This nonreversing component is dissipated in the form of heat and internal frictional work. Standard differential scanning calorimetry (DSC) measures the sum of these two contributions; therefore, DSC is not able to identify the reverse component that is the one useful in simulation and mathematical modeling of the SMA actuation. Temperature-modulated DSC (MDSC) is really able to separate the two energy forms by the superimposition of a sinusoidal temperature signal to the standard DSC linear temperature ramp. In this paper, MDSC is used to investigate the evolution of reversing and nonreversing heat flows of several NiTi and NiTi-based wires and sheets depending on the microcrystalline state. Observations on the reversing specific heat capacity trend are also drawn.