we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

The solubility of plutonium hydrous oxide (PuO2(am, hyd)) was investigated in the presence carbonate neutral to alkaline, dilute concentrated sodium nitrate (NaNO3) solutions. observed dependence Pu(IV) low medium concentration NaNO3 agreed with previously reported data and well reproduced by thermodynamic model curves, containing species \({\text{Pu(CO}}_{3} )_{4}^{4 - }\), )_{5}^{6 \({\text{P...

The theoretical approach to a sequential heavy ion double charge exchange reaction is presented. A brief introduction into the formal theory of second-order nuclear reactions and their application Double Single Charge Exchange (DSCE) by distorted wave given, thereby completing background our recent work. Formally, DSCE amplitudes are shown be separable superpositions distortion factors, account...

Measurements of surface forces between double-chained cationic bilayers adsorbed onto molecularly smooth mica surfaces across different millimolar salt solutions have revealed a large degree of ion specificity [Pashley et al., J. Phys. Chem. 90, 1637 (1986)]. This has been interpreted in terms of highly specific anion binding to the adsorbed bilayers. We show here that inclusion in the double l...

In the present study, the interactions of three different lithium species Li+, Li3+ and CH3Li with several different sites of the most stable tautomers of DNA nucleo-bases are presented. This investigation is based on the results of thermochemical properties, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbi...

Ion channels are naturally occurring pores through the proteins that regulate the passage of ions and thus maintain the concentration of ions inside and outside the cell. The ion channels control many physiological functions and they can show selectivity for a specific ion. Ion channels are mostly observed in nerve cells and muscle cells. The influx of ions into cells can be regulated by a gate...

Separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. In this study, aqueous solution ofmethylamine was used as an absorbent for CO2 capture. In order to study this reaction, DensityFunctional Theory (DFT) was employed at the level of B3LYP/6-311++G(d,p) by using theconductor-like polarizabl...

The interaction between hydronium ion and several crown ethers was studied via conductometry in nitromethane at 25 °C and 1H-NMR techniques. The stabilities of the resulting 1:1 complexes were determined from the conductance data and found to vary in the order DC18C6 > 18C6 > DB30C10 > DB24C8 > DB18C6 > ~B15C5 > DB21C7. For the first time, evidences for the formation of a 2:1 san...

Introduction: Nowadays, the use of heavy ion beams in cancer therapy have been developed worldwide.   Materials and Methods: It requires accurate understanding of the complex processes of ion interaction with matter, as it is the calculation the relative dose & range of these ions in matter. In the present study we used FLUKA as a numerical Monte Carlo simula...