(E)-4-alkoxycarbonylalkylthiochalcones: differentiation of isomeric derivatives by electron ionization mass spectrometry

The principal fragmentation pathways of the molecular ions of 18 new (E)-4-alkoxycarbonylalkylthiochalcones have been investigated. It has been shown that the data derived from electron ionization mass spectra (the relative abundance of the fragment ions and values of coefficients micro) can be used to differentiate the isomers. The fragmentation rules deduced here could help in the characterization of other chalcones of these types.     

Parallel machine scheduling with general sum of processing time based models

In this paper, we analyse the parallel machine makespan minimization problem with the general sum of processing time based learning or aging effects. First, we prove that an optimal solution to the single machine case can be found by priority rules. Next, for the considered parallel machine problem, we construct the exact dynamic programming algorithm that can operate on real-valued job processing times, which is the only exact algorithm for the analysed problem. The computational analysis confirms that it can solve optimally moderate problem instances.     

Influence of Polar Modifiers on Microstructure of Polybutadiene Obtained by Anionic Polymerization. Part 2: Lewis Base (σ) Amine-Ether and Ether-Type Polar Modifiers

The influence of Lewis base (σ complex) amine-ether and ether-type polar modifiers on the microstructure of polybutadiene obtained by anionic polymerization was studied. Analysis of FT-IR-ATR, ¹H, and ¹³C NMR spectral data for polybutadienes obtained in the presence of the complexing agents showed that increase of concentration of all tested polar modifiers very strongly promoted formation of 1,2 butadiene isomeric structures, especially increasing the content of vinyl–vinyl and vinyl–trans-1,4 diads.     

On self-similar solutions of semilinear wave equations in higher space dimensions

In this paper we analyze self-similar solutions of the semilinear wave equation Φ_tt − ΔΦ − Φ^p = 0 for n > 3 space dimensions. We found several classes of analytic solutions labeled by a single parameter, the form of which differ in the vicinity of the light cone. We also propose suitable numerical methods to study them.     

Thermal effectiveness of different IR radiators employed in rheumatoid hand therapy as assessed by thermovisual examination

We conducted a thermovisual comparison of mean hand surface temperature changes upon local heating with two different IR sources. Sixty-six patients with rheumatoid arthritis (47 women and 19 men; average age, 56.1 ± 8.6 years) were subjected to topical heat therapy for one hand with either the standard IR radiator (SIR) or the water filter IRA (wIRA). The surface temperature of the dorsal side of both hands was measured, and thermal images were taken before and up to 2 h after treatment. At 1 min after treatment, SIR application increased the surface skin temperature of the heated hand from 31.5 ± 1.9 to 35.0 ± 1.9 °C (P<0.05), while wIRA increased it from 32.1 ± 1.6 to 34.2 ± 1.1 °C (P<0.05). Constant decline in temperature was observed immediately after treatment, with the temperatures reaching baseline in about 30 and 120 min after wIRA and SIR treatment, respectively. Similar temperature changes were observed in the heated hands for wIRA and SIR, except at 1 min after treatment. Changes in the untreated hands indicated contralateral reaction. The temperature of the warmed hand showed a correlation to the body mass index.     

Molecular dynamics of zigzag single walled carbon nanotube immersion in water

The results of enthalpy of immersion in water for finite single-walled carbon nanotubes are reported. Using molecular dynamics simulation, we discuss the relation between the value of this enthalpy and tube diameters showing that the obtained plot can be divided into three regions. The structure of water inside tubes in all three regions is discussed and it is shown that the existence of the strong maximum of enthalpy observed for tube diameter ca. 1.17 nm is due to freezing of water under confinement. The calculations of hydrogen bond statistics and water density profiles inside tubes are additionally reported to confirm the obtained results. Next, we show the results of calculation for the same tubes but containing surface carbonyl oxygen groups at pore entrances. A remarkable rise in the value of enthalpy of immersion in comparison to the initial tubes is observed. We also discuss the influence of charge distribution between oxygen and carbon atom forming surface carbonyls on the structure of confined water. It is concluded for the first time that the presence of surface oxygen atoms at the pore entrances remarkably influences the structure and stability of ice created inside nanotubes, and surface carbonyls appear to be chaotropic (i.e. structure breaking) for confined water. This effect is explained by the pore blocking leading to a decrease (compared to initial structure) in the number of confined water molecules after introduction of surface oxygen groups at pore entrances.     

Pillared graphene as a gas separation membrane

Graphene and carbon nanotubes are considered as future materials in various fields, including adsorption, accumulation and separation processes, and so are hybrid materials combining their properties. This paper reports our study on separative abilities of 3-D network structures consisting of graphene planes pillared with nanotube fragments. Results of molecular dynamics simulations confirm that such materials can be successfully applied as membranes in relation to noble gas mixtures. A simple explanation of the mechanism underlying the process is proposed.     

Thinning down of polymer matrix by entrapping silica nanoparticles

The simple and effective approach for preparation of highly porous poly(TRIM)/MCM-41 composite material has been presented. The structural properties of the spherically shaped particles of the composite were investigated by positron annihilation lifetime spectroscopy (PALS) and low temperature adsorption of nitrogen. The parameters characterizing the porosity of investigated materials derived from two different techniques have been compared. PALS provides a convenient tool for characterization of polymer-based composite materials.     

The atomic structure of a metal-supported vitreous thin silica film

Clear as glass: The atomic structure of a metal-supported vitreous thin silica film was resolved using low-temperature scanning tunneling microscopy (STM). Based on the STM image, a model was constructed and the atomic arrangement of the thin silica glass determined (see picture). The total pair correlation function of the structural model shows good agreement with diffraction experiments performed on vitreous silica.     

A note on proving the strong NP-hardness of some scheduling problems with start time dependent job processing times

In this paper, we show that the strong NP-hardness proofs of some scheduling problems with start time dependent job processing times presented in Gawiejnowicz (Eur J Oper Res 180:472–478, 2007) and Zhao and Tang (Optim Lett 5:183–190, 2011) are incorrect. Namely, the applied transformations from 4-Product problem to the considered scheduling problems are polynomial not pseudopolynomial. Thus, the related problems are NP-hard, but their complete computational status is still an open issue: ordinary or strongly NP-hard?