With the aim of developing a computationally inexpensive method for modeling the high-temperature reaction dynamics of transition metal catalyzed reactions we have developed a ReaxFF reactive force field in which the parameters are fitted to a substantial quantum mechanics (QM) training set, containing full reaction pathways for relevant reactions. In this paper we apply this approach to reacti...

BACKGROUND The present work was designed to detect heavy metal contents of Al, Zn, Fe, Mn, Ni, V, Co, Cr and Cu in sediments and shells of the Trachycardium lacunosum collected in polluted and unpolluted areas along the Persian Gulf. METHODS The samples were taken from surface sediments (0-10 cm) and shells of Trachycardium lacunosum in two separated areas (polluted and unpolluted) in norther...

In the present study, some heavy metals (Cd, Cr, Cu, Fe, Ni and Pb) were seasonally determined in water, sediment and some tissues of Cyprinus carpio from Avsar Dam Lake, which is an important water source for irrigation and drinking in Turkey. Heavy metal levels in water, sediment and fish samples were analyzed by inductively coupled plasma spectroscopy (ICP/AES). The obtained results showed t...

Toxic elements emitted from the Pechenganickel complex on the Kola Peninsula have caused concern about potential effects on local wild food in the border regions between Norway, Finland and Russia. The aim of this study was to assess Ni, Cu, Co, As, Pb, Cd, and Hg concentrations in local wild foods from these border regions. During 2013-2014, we collected samples of different berry, mushroom, f...

362 Abstract—In this study, the sorption behaviour of natural (clinoptilolite) zeolites with respect to cadmium (Cd), copper (Cu), nickel (Ni), lead (Pb) and zinc (Zn) has been studied in order to consider its application to purity metal finishing wastewaters. The batch method has been employed, using competitive sorption system with metal concentrations in solution ranging from 50 to 300 mg/l....

BACKGROUND The determination of micro-, macroelements and heavy metals in the soil-grapevine-wine system is extremely important for the wine industry, the grape and wine quality, and also for consumer health. The quantitative analysis of 10 elements: Na, Ca, Mg, Fe, Cu, Zn, Pb, Cd, Ni, Co were made in soil at different depths and also in grapevines (leaves and canes). For grape juice and wine t...

To assess the tolerance and effect of heavy metals pollution on the duckweed Lemna minor, the aquatic plants were exposed to different concentrations of copper (Cu), nickel (Ni), cadmium (Cd) and zinc (Zn) in a quarter Coïc and Lessaint solution at pH = 6.1 (± 0.1) and under a daily regime of 16 h light (101 μmol/m2.s1). Copper at 0.2 mg/L and nickel at 0.5 mg/L promoted the growth of Lemna fro...

Thin film Ni-Cu diffusion couples (individual layer thicknesses: 50 nm) were prepared by direct-current magnetron sputtering on silicon substrates. Interdiffusion and solid-solution formation, the associated changes of microstructure and the evolution of mechanical stresses of the Ni-Cu diffusion couples during thermal treatments were investigated employing ex-situ X-ray diffraction phase and t...