Dissolved organic matter (DOM) plays a critical role in the transport of carbon nano-particles (e.g. C(60)) in the aquatic environment. However, the mechanism for C(60)-DOM interactions and its environmental implications needs further investigations. In this study, the interaction of C(60) with relevant reference compounds of DOM (DOM(R)) is computationally simulated by molecular mechanics and density functional theory (DFT). All the C(60)-DOM(R) complexes are firstly optimized by classical annealing, and then DFT using the Dmol(3) code. The adsorption energies of C(60) on DOM(R) were computed. The computed electrostatic potential indicates that DOM(R) are electron acceptors in the C(60)-DOM(R) complexes, and the thermodynamic calculations indicate that electrostatic interaction is the dominant driving force for the C(60)-gallic acid complexation process in water. The presence of DOM(R) increases the apparent water solubility of C(60). It is also observed that the C(60) apparent water solubility decrease with the increase of the energy gaps of frontier molecular orbitals (E(LUMO)-E(HOMO)) for each C(60)-DOM(R) complex. These findings indicate that computational simulation is an important tool for predicting the behavior and fate of carbon nano-particles in the aquatic environment. 相似文献
Environmental Science and Pollution Research - Compared to antibiotic parent molecule, human metabolites are generally more polar and sometimes not less toxic in wastewater. However, most... 相似文献
A pot experiment and a leaching experiment were conducted to investigate the effects of earthworms and pig manure on heavy metals (Cd, Pb, and Zn) immobility, in vitro bioaccessibility and leachability under simulated acid rain (SAR). Results showed manure significantly increased soil organic carbon (SOC), dissolved organic carbon (DOC), available phosphorus (AP), total N, total P and pH, and decreased CaCl2-extractable metals and total heavy metals in water and SAR leachate. The addition of earthworms significantly increased AP (from 0.38 to 1.7 mg kg?1), and a downward trend in CaCl2-extractable and total leaching loss of heavy metals were observed. The combined earthworm and manure treatment decreased CaCl2-extractable Zn, Cd, and Pb. For Na4P2O7-extractable metals, Cd and Pb were decreased with increasing manure application rate. Application of earthworm alone did not contribute to the remediation of heavy metal polluted soils. Considering the effects on heavy metal immobilization and cost, the application of 6% manure was an alternative approach for treating contaminated soils. These findings provide valuable information for risk management during immobilization of heavy metals in contaminated soils.
Beijing–Tianjin–Hebei area is suffering from atmospheric pollution from a long time. The understanding of the air pollution mechanism is of great importance for officials to design strategies for the environmental governance. Mixing layer height(MLH) is a key factor influencing the diffusion of air pollutants. It plays an important role on the evolution of heavy pollution events. Light detection and ranging(lidar), is an effective remote-sensing tool, which can retrieve high spatial and temporal evolution process within mixing layer(ML), especially the variation of MLH. There are many methods to retrieve MLH, but each method has its own applicable limitations. The Mie-lidar data in Beijing was firstly used to compare three different algorithms which are widely used under different pollution levels.We find that the multi-layer structure near surface may cause errors in the detection of mixing layer. The MLH retrieved based on image edge detection was better than another two methods especially under heavy polluted episode. Then we applied this method to investigate the evolution of the mixing layer height during a pollution episode in December2016. MLH at Gucheng county showed the positive correlation with the concentration of particulate matters during the start of this pollution episode. The elevated pollution level in Gucheng was not associated with MLH's decrease, and the significantly increased particulate matters raised the boundary layer, which trapped the pollutants near the surface. 相似文献