Ultrasonically aided mineral processing technique for remediation of soil contaminated by heavy metals

In this study, power ultrasound was used as aiding method for the mineral processing technique, which have recently been developed for the remediation of soil contaminated by heavy metal containing bullets, their broken parts and alteration products. Power ultrasound was used to disperse the soil to remove metals and metal compounds from soil particle surfaces instead of attrition conditioning. The soil diluted with water was treated using 22 kHz ultrasound power of 100 W up to 500 W. The effect of different ultrasonic treatment time and pulsation of ultrasound were studied on the purity of sink and float fractions in heavy medium separation process, screen fractions, and mineral concentrates and tailings from flotation process. Ultrasound enhanced the remediation of soil fractions in all the studied cases. Optimisation of the ultrasonic power will be done in the continuation study.     

Effect of van der Waals interactions on H<Subscript>2</Subscript> dissociation on clean and defected Ru(0001) surface

Ab initio computational methods are used to study the relevance of van der Waals interactions in the case of a hydrogen molecule adsorption on the Ru(0001) surface. In addition to the clean surface, the effects of ruthenium adatom and vacancy on the process are studied. The adsorption characteristics are analyzed in terms of two dimensional cuts of the potential energy surface (PES). Based on the earlier studies for such systems, we mostly concentrate on the trajectories where the hydrogen molecule approaches the surface in parallel orientation. The results indicate that for a clean Ru(0001) the calculations applying the non-local van der Waals potentials yield higher barriers for the dissociation of the H₂ molecule. Of the high symmetry sites on Ru(0001), the top site is found to be the most reactive one. The vacancy and ruthenium adatom sites exhibit high dissociation barriers compared with the clean surface.     

Stable carbon isotopic composition of peat columns,subsoil and vegetation on natural and forestry-drained boreal peatlands

ABSTRACT

We studied natural and forestry-drained peatlands to examine the effect of over 34 years lowered water table on the δ¹³C values of vegetation, bulk peat and subsoil. In the seven studied sites, δ¹³C in the basal peat layer was 1.1 and 1.2?‰ lower than that of the middle-layer and surface layer, respectively. Furthermore, there was a positive correlation between the δ¹³C values of the basal and surface peat layers, possibly due to carbon (C) recycling within the peat column. In the same mire complex, natural fen peat δ¹³C values were lower than those of the nearby bog, possibly due to the dominance of vascular plants on fen and the generally larger share of recycled C in the fens than in the bogs. Furthermore, natural and 51 years previously drained fen and bog, on the opposite sides of a ditch on the same mire complex, showed no significant differences in δ¹³C values. Plant δ¹³C values were lower, while δ¹³C values of subsoil were higher in the drained than in the natural site of the fen.     

Antibody-free lanthanide-based fluorescent probe for determination of protein tyrosine kinase and phosphatase activities

A single-labeled peptide probe for measuring peptide phosphorylation status was developed by using a phosphate sensitive terbium chelate. The activity of Abl protein tyrosine kinase and T-cell protein Tyrosine phosphatase (TC PTP) was monitored in real time. To study the probe design in detail, variable substrate peptide sequences, where the enzyme target site was located from two to five amino acids apart from the nearest tyrosine residue, were synthesized. The maximum change observed in fluorescence intensity after phosphorylation was up to 320%, when the phosphorylated tyrosine was located two amino acids from the lysine coupled to the phosphate sensitive terbium chelate, demonstrating an excellent performance for a homogeneous assay. Also the longer distance of five amino acids between the phosphorylated tyrosine residue and terbium chelate resulted up to 260% change in fluorescence intensity.

Octanuclear gold(I) alkynyl-diphosphine clusters showing thermochromic luminescence

The unprecedented, purely gold(I) alkynyl-diphosphine clusters 1-3 demonstrate intense room-temperature phosphorescence with maximum quantum efficiency of 92% in solution (3) and 86% in solid (2) and thermally dependent emission in the crystalline form, attributed to the crystal lattice arrangement.     

Structural Characteristics of Graphane‐Type C and BN Nanostructures by Periodic Local MP2 Approach

The structural characteristics of fully‐hydrogenated carbon and boron nitride mono‐ and multilayer slabs, together with nanotubes derived from the slabs, are investigated mainly by means of periodic local second‐order Møller–Plesset perturbation (LMP2) calculations and the results are compared with Hartree–Fock (HF), density functional theory (DFT), and dispersion function‐augmented DFT (DFT‐D) obtained ones. The investigated systems are structurally analogous to (111) and (110) slabs of diamond, where the hydrogenated (111) slab of diamond corresponds to the experimentally known graphane. Multilayering of monolayers and nanotubes is energetically favorable at the LMP2 level for both C and BN, while HF and DFT are not able to reproduce this behavior for CH systems. The work highlights the importance of utilizing methods capable of properly describing weak interactions in the investigation of dispersively‐bound systems such as the multilayered graphanes and the corresponding nanotubes.     

Intensely luminescent homoleptic alkynyl decanuclear gold(I) clusters and their cationic octanuclear phosphine derivatives

Treatment of Au(SC(4)H(8))Cl with a stoichiometric amount of hydroxyaliphatic alkyne in the presence of NEt(3) results in high-yield self-assembly of homoleptic clusters (AuC(2)R)(10) (R = 9-fluorenol (1), diphenylmethanol (2), 2,6-dimethyl-4-heptanol (3), 3-methyl-2-butanol (4), 4-methyl-2-pentanol (4), 1-cyclohexanol (6), 2-borneol (7)). The molecular compounds contain an unprecedented catenane metal core with two interlocked 5-membered rings. Reactions of the decanuclear clusters 1-7 with gold-diphosphine complex [Au(2)(1,4-PPh(2)-C(6)H(4)-PPh(2))(2)](2+) lead to octanuclear cationic derivatives [Au(8)(C(2)R)(6)(PPh(2)-C(6)H(4)-PPh(2))(2)](2+) (8-14), which consist of planar tetranuclear units {Au(4)(C(2)R)(4)} coupled with two fragments [AuPPh(2)-C(6)H(4)-PPh(2)(AuC(2)R)](+). The titled complexes were characterized by NMR and ESI-MS spectroscopy, and the structures of 1, 13, and 14 were determined by single-crystal X-ray diffraction analysis. The luminescence behavior of both Au(I)(10) and Au(I)(8) families has been studied, revealing efficient room-temperature phosphorescence in solution and in the solid state, with the maximum quantum yield approaching 100% (2 in solution). DFT computational studies showed that in both Au(I)(10) and Au(I)(8) clusters metal-centered Au → Au charge transfer transitions mixed with some π-alkynyl MLCT character play a dominant role in the observed phosphorescence.     

Proposal adaptation in simulated annealing for continuous optimization problems

In recent years, adaptive Markov Chain Monte Carlo (MCMC) methods have become a standard tool for Bayesian parameter estimation. In adaptive MCMC, the past iterations are used to tune the proposal distribution of the algorithm. The same adaptation mechanisms can be used in Simulated Annealing (SA), a popular optimization method based on MCMC. The difficulty in using adaptation directly in SA is that the target function changes along the iterations in the annealing process, and the adaptation should keep up with the annealing. In this paper, a mechanism for automatically tuning the proposal distribution in SA is proposed. The approach is based on the Adaptive Metropolis algorithm of Haario et al. (Bernoulli 7(2):223–242, 2001), combined with a weighting mechanism to account for the cooling target. The proposed adaptation mechanism does not add any computational complexity to the problem in terms of objective function evaluations. The effect of adaptation is demonstrated using two benchmark problems, showing that the proposed adaptation mechanism can significantly improve optimization results compared to non-adaptive SA. The approach is presented for continuous optimization problems and generalization to integer and mixed-integer problems is a topic of future research.     

Conjugate function method for numerical conformal mappings

We present a method for numerical computation of conformal mappings from simply or doubly connected domains onto so-called canonical domains, which in our case are rectangles or annuli. The method is based on conjugate harmonic functions and properties of quadrilaterals. Several numerical examples are given.     

Eigenvector distribution of Wigner matrices

We consider N × N Hermitian or symmetric random matrices with independent entries. The distribution of the (i, j)-th matrix element is given by a probability measure ν _ij whose first two moments coincide with those of the corresponding Gaussian ensemble. We prove that the joint probability distribution of the components of eigenvectors associated with eigenvalues close to the spectral edge agrees with that of the corresponding Gaussian ensemble. For eigenvectors associated with bulk eigenvalues, the same conclusion holds provided the first four moments of the distribution ν _ij coincide with those of the corresponding Gaussian ensemble. More generally, we prove that the joint eigenvector–eigenvalue distributions near the spectral edge of two generalized Wigner ensembles agree, provided that the first two moments of the entries match and that one of the ensembles satisfies a level repulsion estimate. If in addition the first four moments match then this result holds also in the bulk.