Three-Body Excitations in Fock-Space Coupled-Cluster: Fourth Order Perturbation Correction to Electron Affinity and Its Relation to Bondonic Formalism

In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least at third and up to the fourth order in perturbation. We discuss various partial fourth-order schemes, which are reliable and yet computationally more efficient than the full fourth-order triples scheme. The third-order scheme is called MRCCSD+T^*(3). We present two approximate fourth-order schemes, MRCCSD+T^*−a(4) and MRCCSD+T^*(4). The results that are presented allow one to choose an appropriate fourth-order scheme, which is less expensive and right for the problem. All these schemes are based on the effective Hamiltonian scheme, and provide a direct calculation of the vertical electron affinities. We apply these schemes to a prototype Li₂ molecule, using four different basis sets, as well as BeO and CH⁺. We have calculated the vertical electron affinities of Li₂ at the geometry of the neutral Li₂ molecule. We also present the vertical ionization potentials of the Li₂ anion at the geometry of the anion ground state. We have also shown how to calculate adiabatic electron affinity, though in that case we lose the advantages of direct calculation. BeO has been examined in two basis sets. For CH⁺, four different basis sets have been used. We have presented the partial fourth-order schemes to the EA in all the basis sets. The results are analyzed to illustrate the importance of triples, as well as highlight computationally efficient partial fourth-order schemes. The choice of the basis set on the electron affinity calculation is also emphasized. Comparisons with available experimental and theoretical results are presented. The general fourth-order schemes, which are conceptually equivalent with the Fock-space multi-reference coupled-cluster singles, doubles, and triplets (MRCCSD+T) methods, based on bondonic formalism, are also presented here in a composed way, for quantum electronic affinity.     

Friction-based sorting

Since computer processing mainly depends on sorting and searching methods, a key problem is how to design efficient algorithms in order to solve such problems. This paper describes a new nature-inspired mechanism (called Friction-based Sorting) capable of sorting a given set of numbers. The main idea behind this mechanism is to associate a ball (whose weight is proportional to the considered number) to each number. All the balls being allowed to fall in the presence of friction, the heaviest ball (which corresponds to the greatest input number) will reach the ground first and the lightest ball (associated with the smallest number) will reach the ground last. The proposed mechanism is analyzed, together with its strengths and weaknesses.     

Characterization of the mechanical and thermal interface of copper films on carbon substrates modified by boron based interlayers

The manipulation of mechanical and thermal interfaces is essential for the design of modern composites. Amongst these are copper carbon composites which can exhibit excellent heat conductivities if the Cu/C interface is affected by a suitable interlayer to minimize the Thermal Contact Resistance (TCR) and to maximize the adhesion strength between Cu and C.In this paper we report on the effect of boron based interlayers on wetting, mechanical adhesion and on the TCR of Cu coatings deposited on glassy carbon substrates by magnetron sputtering. The interlayers were 5?nm thick and consisted of pure B and B with additions of the carbide forming metals Mo, Ti and Cr in the range of 5?at.% relative to B. The interlayers were deposited by RF magnetron sputtering from either a pure B target or from a composite target. The interlayer composition was checked by Auger Electron Spectroscopy and found to be homogenous within the whole film.The system C-substrate/interlayer/Cu coating was characterized in as deposited samples and samples heat treated for 30?min at 800?°C under High Vacuum (HV), which mimics typical hot pressing parameters during composite formation. Material transport during heat treatment was investigated by Secondary Ion Mass Spectroscopy (SIMS). The de-wetting and hole formation in the Cu coating upon heat treatment were studied by Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). The adhesion of the Cu coating was evaluated by mechanical pull-off testing. The TCR was assessed by infrared photothermal radiometry (PTR). A correlation between the adhesion strength and the value of the TCR which was measured by PTR was determined for as deposited as well as for heat treated samples.     

Benefits of Residual Aluminum in Ductile Iron

Two main chemistry systems of micro-inclusions can be identified in ductile iron: Ca-S-X and Mg-Si-O-X with the majority of the inclusions regardless of treatment type and location being of the second type, silicates. Laboratory investigations have shown that simple silicates were present in the matrix, while more complex silicates were present in conjunction with graphite, probably acting as graphite nucleation sites. In these more complex silicates, elevated levels of Al, Ca, Ce and La were typical. Comparing micro-particles embedded in iron matrix and graphite nodules of iron treated with pure Mg-metal and iron treated with MgFeSi alloy showed a higher amount of complex silicates with elevated Al-levels in the iron treated with MgFeSi. Further laboratory investigation was undertaken to explore which source of Al and which range of residual Al would have a favorable impact on the graphite nucleation in ductile iron. The work showed that a residual aluminum of 0.005 to 0.020 wt.% appears to be beneficial for improving ductile iron solidification characteristics without the incidence of pinholes. Greatest benefits were achieved when introducing the Al into the iron via an inoculant late during processing or via a pre-conditioner to the base iron. Al added via the MgFeSi provided less benefit. Some case studies illustrating the effect of Al in ductile iron are also presented, as Al-containing pre-conditioner or/and Al-bearing, FeSi inoculant application.     

Optimizing at the end-points the Akima's interpolation method of smooth curve fitting

In this paper we propose an optimized version, at the end-points, of the Akima's interpolation method for experimental data fitting. Comparing with the Akima's procedure, the error estimate, in terms of the modulus of continuity, is improved. Similarly, we optimize at the end points the Catmull–Rom's cubic spline. The properties of the obtained splines are illustrated on a numerical experiment.     

Atmospheric Pressure Plasma Activation of Hydroxyapatite to Improve Fluoride Incorporation and Modulate Bacterial Biofilm

Despite the technological progress of the last decade, dental caries is still the most frequent oral health threat in children and adults alike. Such a condition has multiple triggers and is caused mainly by enamel degradation under the acidic attack of microbial cells, which compose the biofilm of the dental plaque. The biofilm of the dental plaque is a multispecific microbial consortium that periodically develops on mammalian teeth. It can be partially removed through mechanical forces by individual brushing or in specialized oral care facilities. Inhibition of microbial attachment and biofilm formation, as well as methods to strengthen dental enamel to microbial attack, represent the key factors in caries prevention. The purpose of this study was to elaborate a cold plasma-based method in order to modulate microbial attachment and biofilm formation and to improve the retention of fluoride (F⁻) in an enamel-like hydroxyapatite (HAP) model sample. Our results showed improved F retention in the HAP model, which correlated with an increased antimicrobial and antibiofilm effect. The obtained cold plasma with a dual effect exhibited through biofilm modulation and enamel strengthening through fluoridation is intended for dental application, such as preventing and treating dental caries and enamel deterioration.     

ZnO nanoparticles supported on mesoporous MCM-41 and SBA-15: a comparative physicochemical and photocatalytic study

A simple solvothermal impregnation method was used to prepare ZnO nanoparticles supported on MCM-41 and SBA-15. X-ray powder diffraction, N₂ adsorption–desorption, Electron Probe Micro Analysis (EPMA), and UV–vis spectroscopy were used to characterize the prepared materials. The influence of the ZnO loading of different supports on the structural characteristics and the photocatalytic activity toward degradation of methylene blue in water under ultraviolet irradiation were investigated. Wide angle X-ray diffraction and UV–vis Diffuse Reflectance confirmed the existence of ZnO phase. A much smaller influence of impregnation with ethanolic zinc salt solution on the porosity was observed for SBA-15 compared with MCM-41. Finally, the adsorption and photocatalytic activity of the ZnO/mesoporous materials depend on porous characteristics of the support materials.     

Considerations on Drying Frozen Spruce Wood and Effects upon Its Properties

The aricle presents the results of a research performed in order to establish whether drying lumber from frozen state (in winter) has repercussions upon its properties, compared to drying under the same conditions lumber parts originating from the same log and position within the log section but that were not frozen prior to drying. To this purpose, spruce (Picea abies L.) lumber specimens, 35 mm and 55 mm thick, cut from the same log, half frozen at - 30°C and half unfrozen, were dried under the same conditions in a climate chamber. Some mechanical properties (hardness, bending strength, and modulus elasticity in static bending), as well as workability (expressed by means of the absorbed power and specific resistance to cutting during milling), were determined The results revealed slight differences between the frozen and the unfrozen samples both during the drying process and afterwards. It was noticed that a significant amount of water was removed from wood during the very beginning of the heating phase (thawing). With regards to wood properties after drying, a slight lowering of the mechanical properties and better workability could be established for the initially frozen samples.