Agrochemical 2-chloro-2',6'-diethyl-N-methoxymethylacetanilide tranformative and sorptive demeanor in agriculturally significant pedospheric environs
INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY
Authors: Naeem, Hamna; Ahmad, Khuram Shahzad; Gul, Mahwash Mahar
Abstract
Environmental fate of herbicide, Alachlor was evaluated by closely imitating the natural pedosphere through multifarious experiments such as; adsorption, desorption, hydrolysis, photo-degradation and biodegradation. Ten heterogeneous and agriculturally significant soils were utilised for these experiments. Sorption experiments, performed through batch equilibrium method indicated Alachlor distribution ranging from 12 mu g ml(-1) to 75 mu g ml(-1). Soil physicochemical characteristics highly influenced the sorption process, indicating an overall weaker physisorption and an exothermic reaction reflected via negative values for Gibbs free energy. Degradation assays were performed for the determination of the impact of biotic and abiotic constraints on Alachlor dissipation. UV-visible spectrophotometry and GC-MS were utilised to analyse Alachlor treated soil samples following extraction at fixed intervals. First-order reaction kinetics were applied on Alachlor degradation. Lowest half-life in hydrolysis, photo-degradation and biodegradation was 2.2, 1.5 and 0.5 days, respectively, while the highest was 5.7, 2.5 and 1.7 days, respectively. Highest transformation percentages attained by hydrolysis, photo-degradation and biodegradation were 96.7%, 99.7% and 99.9%, respectively. Results depicted mediocre binding and less persistence of Alachlor to the soils whilst being exceedingly vulnerable to transformation paths.
Theoretical insights into the performance of graphene derivatives, h-BN and BNC heterostructures in the adsorption and elimination of atrazine: An all-electron DFT study
DIAMOND AND RELATED MATERIALS
Authors: Goli, Arezoo; Alinezhad, Heshmatollah; Ganji, Masoud Darvish
Abstract
The emergence of nanostructures with tunable chemical properties has triggered a great deal of interests in exploring their potential capabilities in adsorption processes. In this study, density functional theory (DFT) based calculations have been carried out to investigate the capability of three different hexagonal sheets namely: graphene and its defected form, h-BN and C-doped h-BN in the adsorption of atrazine molecule. These structures have been subjected to various analysis including molecular orbital interactions and energy calculations to unveil their affinity towards atrazine molecule and to understand the types as well as magnitude of their in-teractions with the guest molecule. The obtained results based on the adsorption energies and rotational as well as the translational energy barriers reveled that despite the existence of strong physical interactions between the involved fragments, however the mobility of adsorbed atrazine is strongly affected by the relatively low translational and rotational energy barriers for graphene monolayers while the polar bonds in hexagonal boron -nitride help in limiting the movement of atrazine. The nature of interactions between the involved molecules has also been taken into consideration and it was found that dispersion interactions play the main role in stabilizing the atrazine above the substrates. In addition, electrostatic attractions have also been found between the elec-tronegative atoms of atrazine and electropositive boron atoms of boron-nitride. This favorable interaction fur-ther augments the stabilization of atrazine through compensating for the repulsive interactions between the highly localized electrons of N in the boron-nitride and the ring of atrazine.