Competitive adsorption and mechanism of hexahydroxy metallic system by aminated solution-blown polyacrylonitrile micro/nanofibers

Adsorptive properties for Cd(II), Cr(III), Cu(II), Ni(II), Pb(II) and Zn(II) onto an amidoxime-functionalized polyacrylonitrile (APAN) micro/nanofibers were systematically investigated in hexahydroxy metallic solution system using batch experiments. The interactive effect of multi-metal ions in multi- metal systems was antagonistic in nature, and the adsorption capacity in multi-metal system was lower than that in single-metal system. The Langmuir isotherm model could explain respectively the isotherm and kinetic experimental data for hexahydroxy metallic system with much satisfaction. The maximum adsorption capacity in hexahydroxy metallic for Cd(II), Cr(III), Cu(II), Ni(II), Pb(II) and Zn(II) was calculated to be 98 mg/L, 158 mg/L, 80 mg/L, 76, 312 and 58 mg/L individually. The APAN micro/nanofibers possessed good selectivity toward Pb(II) and Cr(III), over Cd(II), Cu(II), Ni(II), and Zn(II), having the highest selectivity coefficients at 17.52 and 6.07 in the test range. The five adsorption-desorption cycle experiments exhibited that APAN micro/nanofibers adsorbent are readily reusable, and have potential for heavy metal removal from wastewater. The adsorption behavior in multi-metal systems was shown to be complex, including surface complexation, antagonistic competition and displacement reactions. The diversity and selectivity in metal ion adsorption onto the micro/nanofibers relate mainly to the stability constants, and the microscopic coupling mechanism between the heavy metal ions and the functional groups on the fiber surface. This interaction mechanism between the favorable component and other metal ions could contribute significantly to the direct displacement impact illustrated schematically.

Morphological transition of silicate crystals solidified from highly undercooled aerodynamically levitated melt droplets

The present work reports the morphological transition during solidification of a non-metallic system. Pure magnesium silicate (Mg2SiO4) is chosen as the model material and the solidification experiments have been conducted under purely non-contact conditions using the principles of aerodynamic levitation. The influence of the undercooling and cooling rates on the surface features observed in the solidified samples is investigated. Levitation experiments have been performed for different samples, which are solidified for a range of undercooling levels between 360 to 1100° C. In order to understand and report the morphological transitions, solidified samples have been observed using scanning electron microscopy, which showed the formation of highly branched faceted microstructure for an undercooling regime of 360–800° C, and non-dendritic microstructure for even higher undercooling regime of 800–1100° C. Further experiments performed on this non-metallic system for different cooling rates also suggested that, regardless of the cooling rate, lower undercooling leads to branched faceted features, whereas higher undercooling results into unbranched facets. The methodology and instrumentation provide unique capabilities to probe the behavior of materials at high temperatures.

Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium

We extend the application of the ab initio Gibbs ensemble method to the metallic system by including the contribution of excited electronic states.

Calculating the Adsorption Energy of a Charged Adsorbent in a Periodic Metallic System – The Case of BH4- Hydrolysis on Ag(111) Surface

The hydrolysis of borohydride on Ag(111) surface is explored theoretically to obtain the in-depth reaction mechanism. Many heterogenous catalyzed reactions like this, involve the adsorption of charged species on metals....

Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.