The adsorption capacity of synthetic NaX zeolite for Pb2+, Cd2+, Cu2+ and Zn2+ in single and multi-component systems were investigated. The effects of electronegativity and hydration energy on the selective adsorption, as well as potential selective adsorption mechanism of the NaX zeolite for Pb2+, Cd2+, Cu2+ and Zn2+ were also discussed. The maximum adsorption capacity order of the heavy metals in the single system was Pb2+ > Cd2+ > Cu2+ > Zn2+, and this could be related to their hydration energy and electronegativity. The values of the separation factors (α) and affinity constant (KEL) in different binary systems indicated that Pb2+ was preferentially adsorbed, and Zn2+ presented the lowest affinity for NaX zeolite. The selective adsorption capacities of the metals were in the order, Pb2+ > Cd2+ ≈ Cu2+ > Zn2+. The trend for the selective adsorption of NaX zeolite in ternary and quaternary systems was consistent with that in the binary systems. Pb2+ and Cu2+ reduced the stability of the Si-O-Al bonds and the double six-membered rings in the NaX framework, due to the high electronegativity of Pb2+ and Cu2+ than that of Al3+. The selective adsorption mechanism of NaX zeolite for the high electronegative metal ions could mainly result from the negatively charged O in the Si-O-Al structure of the NaX zeolite, hence heavy metal ions with high electronegativity display a strong affinity for the electron cloud of the oxygen atoms in the Si-O-Al. This study could evaluate the application and efficiency of zeolite in separating and recovering certain metal ions from industrial wastewater.

The interaction between sugars and water molecules plays a crucial role in exploring the complex metabolic reactions of living systems. The fully random conformational search is employed to investigate the first hydration shell structure of glucose. The circumference of glucose is divided into three hydrate sites according to the location of water molecules. Especially, four water molecules can saturate hydrate site AI and while more water molecules will be required to saturate hydrate sites AIII and AII. Moreover, the hydration energies of water molecules at different hydration region indicate that the competition of the three hydrate sites for water molecules changes dynamically with the increase of water molecules. In addition, we calculate the Raman spectra of the hydrated glucose, which are in good agreement with the experimental and theoretical Raman spectra of the glucose solution.