Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster (CC) methods of the CCSD[T] and CCSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines. The details of this implementation, including the complete set of equations that have been used in writing efficient computer codes, memory requirements, and typical CPU timings, are discussed. The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) computer codes and similar codes for the standard CC methods, including the LCCD, CCD, CCSD, CCSD[T], and CCSD(T) approaches, have been incorporated into the gamess package. Information about the main features of this new set of CC programs is provided.     

Potentiometric studies of oxidation–reduction reactions with redox copolymers

Polymeric oxidants in the bead form that were macroporous styrene/divinylbenzene copolymers containing N‐chlorosulfonamide functional groups (in sodium or hydrogen form) or N‐bromosulfonamide groups (in sodium form) were synthesized and investigated to determine their oxidizing powers. The redox potentials of the N‐chlorosulfonamide/sulfonamide and N‐bromosulfonamide/sulfonamide systems were determined by potentiometric studies at different pH values with aqueous solutions of Na₂SO₃, KCN, and KSCN as reducers. The formal redox potentials of the N‐chlorosulfonamide copolymers were 0.79, 0.44, and ?0.12 V at pH's of 1.8, 8.45, and 13.6, respectively. The formal redox potential of the N‐bromosulfonamide copolymer was about 100 mV higher in comparable conditions and in solutions over pH = 5 (e.g., 0.56 V at pH = 8.56). The comparatively higher oxidizing power of the N‐bromosulfonamide copolymer was particularly evident in a strong alkaline medium (in which the N‐chlorosulfonamide copolymer was not reactive). In contrast, the N‐chlorosulfonamide copolymer showed strong oxidative properties in acidic media (in which the N‐bromosulfonamide copolymer decomposed itself). © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 2008     

First experiences with the Polish Optical Internet

The paper describes the new development programme of the Polish information infrastructure. The programme, called in Polish PIONIER: (English—PIONEER) Polish Optical Internet, Advanced Applications, Services and Technologies for the Information Society, has been proposed to the Polish State Committee for Scientific Research and has been accepted. The aim of the programme is to create an advanced infrastructure together with tools, services and applications available to the entire scientific community and eventually to government and local administrations as well as society in general. Services and applications are expected to appear as selected pilot realizations in order to verify deployed technologies. Some of the pilot realizations and testbeds are also presented in the paper.     

On some properties of Goursat–Darboux systems with distributed and boundary controls

In this paper, a Goursat–Darboux control system is considered. In the first part, the bang-bang principle and some approximation results concerning the piecewise constant controls, for a linear system with distributed and boundary controls, are proved. In the second part, an approximation result concerning the bang-bang controls, for a special case of nonlinear (in a state) system with distributed controls, is derived.     

The influence of oxidizing agents on water extracts of rye flour

The main constituents of rye flour extracts are proteins and pentosans. After cross-linking under the action of oxidizing agents those components are able to bind much more water than in their native (prior to modifications) state. As a consequence rheological properties of extract are changed.It was observed that kinematic viscosity of water extract of rye flour decreases rapidly with time. The reason for this behavior could be high enzymatic activity of flour extract.It was also found that the addition of hydrogen peroxide in the absence of additional peroxidase (which is naturally present in 1:9 or 1:1 water extracts of flour) causes the greatest increase in viscosity, due to the cross-linking of soluble polymers. Moreover after the addition of H₂O₂ to water extracts strong gels were obtained, which were characterized by tan δ = 0.5 (tan δ < 1). Moreover G′ was independent of frequency, which also suggests cross-linking of the pentosans.The addition of ascorbic acid, which is known to act preferably on gluten proteins, to 1:9 or 1:1 flour extracts had only a little effect on viscosity. In this case the values of tan δ = 0.9 were close to 1, which is typical for a weak gel.The application of inactivated rye flour extract, containing mainly proteins and pentosans, proved stronger effect of H₂O₂ in comparison to ascorbic acid on polymer cross-linking, but only after the addition of peroxidase. The gel obtained with H₂O₂ and peroxidase was also characterized by low tan δ = 0.4.The results indicate, that pentosans are the main subject of cross-linking reactions in rye flour water extracts.     

Modification of Fe and Al elemental powders’ sintering with addition of magnesium and magnesium hydride

An attempt to modify sintering of iron and aluminium elemental powders with use of small additions of Mg and MgH₂ was presented in this paper. The kinetics of such modified sintering was investigated using DSC technique, XRD analysis and SEM observations. Significant changes in the mechanism of exothermal formation reaction of Fe–Al intermetallic phases in compositions doped with magnesium and its hydride was observed. Initiation temperature of Self-propagating High-temperature Synthesis (SHS) reaction was pronouncedly shifted to lower value as compared with undoped composition. Influence of additions on the SHS reaction kinetics parameters was also calculated with use of the JMA model and changes of the Avrami exponent value of specific phase formation was noticed. Positive effect of MgH₂ addition on partial homogeneity of final product was also studied.     

Thermodynamic aspects of power generation in imperfect fuel cells: part II

This research continues the thermodynamic analysis of steady-state solid oxide fuel cells initiated in Sieniutycz (Sieniutycz, S., 2010, Thermodynamic aspects of power generation in imperfect fuel cells: part I. International Journal of Ambient Energy, 31 (4), 195–202). This analysis focuses on the effect of incomplete conversions in chemical reactions. A general approach is developed that attributes lowering of the cell voltage below its reversible value to polarisations and imperfect chemical conversions. Relevant model, appropriate for systems with complete conversions, is extended to imperfect cases. The performance curves of a fuel cell and the effect of typical design and operating parameters on the cell behaviour are analysed. A general result is obtained for power limits of fuel cells propelled by linear transport phenomena.     

Microstructure and properties of friction stir welded aluminium alloys

Aluminium alloy 7136 belongs to the Al–Zn–Mg–Cu group of aluminium alloys strengthened by precipitation. These alloys offer very good properties, i.e. high strength combined with good corrosion resistance, which makes them suitable for aerospace applications. The limited range of applications of these alloys is due to problems associated with their welding. The Al–Zn–Mg–Cu alloys are classified as non-weldable. The aim of this study was to determine the quality and properties of friction stir welded (FSW) joints of alloy 7136-T76. This article presents the results of a detailed study into the microstructure and mechanical properties of FSW welds. The paper demonstrates that the FSW method is suitable for joining Al–Zn–Mg–Cu alloys. The FSW joints are of good quality and high mechanical properties. Tests of joints created at various tool rotation speeds have shown that joints of suitable quality, in terms of microstructure and properties, can be obtained for a relatively wide range of process parameters. The tool rotation speeds applied during the welding process did not have a significant influence on the quality of the welds.     

Properties of pore structure of thin-layer external plasters under ageing in simulated environment

The basic and commonly used four types of thin-layer facade plasters on cement and silicate binders were subjected to 400 cycles of accelerated ageing in the simulate chamber. The main attention was focused on the character of pore structure evolution during of ageing process. To reach this objective, examinations of the microstructure by the mercury intrusion method and total porosity by the densitometry method were carried out in time per 100 cycles. During the study, the main emphasis was put on the open porosity and changes of dimensional groups of pores. On the ground of the hysteresis of the mercury pressure by mercury intrusion porosimetry testing, the presence of pores with capillary entrance was suggested. In view of this, the cylindrical and spherical model of porous structure has been defined. The contribution of capillary and spherical pores vary in time together with properties such as: average pore radius, length of cylindrical pores and their tortuosity. The changes of these values confirm that atmospherical ageing influences plasters’ binders in two zones. It appears on the one hand by the decrease of total porosity, length and diameter of capillaries but on the other hand by the increase of open porosity and the decrease of pores’ tortuosity. It indicates the tightening character of the inside pore structure of the examined plasters and at the same time it gives diverse effect in its external zone.