Luna Zhao

A possible atomic mechanism underlying the Re- and Ru-induced strengthening effects on the n - n ' interface in Ni-based single-crystal superalloys has been investigated using the DMol3 molecular orbital package based on density functional theory. The calculation of bonding properties has been performed on a cluster designed to model Re and Ru strengthening effects within the interface. The stronger Re--Ni bonds are formed mainly as a result of d- hybridization, while the Ni--Ni bonding become weaker accompanying the Re substitution. The vertical and horizontal bond orders for a local environmental cluster are proposed and developed for the description of the strengthening effect on the n - n ' interface, with larger bond order values achieving better effect. Results show that both Re and Ru significantly strengthen the interface. It is also shown that the strengthening effect of Re is better than that of Ru, and this is explained in terms of the charge transfer of electrons between orbitals of Ru atom according to Mulliken population analysis. The calculation results provide a basis for understanding the atomic mechanism of Re- and Ru-induced n - n ' interfacial strengthening.

Due to their unique properties, copper-based nanopesticides are emerging in the market. Thus, understanding their effect on crop plants is very important. Metabolomics can capture a snapshot of cellular metabolic responses to a stressor. We selected maize and cucumber as model plants for exposure to different doses of Cu2 nanopesticide. GC-TOF-MS-based metabolomics was employed to determine the metabolic responses of these two species. Results revealed significant differences in metabolite profile changes between maize and cucumber. Furthermore, the Cu2 nanopesticide induced metabolic reprogramming in both species, but in different manners. In maize, several intermediate metabolites of the glycolysis pathway and tricarboxylic acid cycle were up-regulated, indicating the energy metabolism was activated. In addition, the levels of aromatic compounds and their precursors were enhanced, indicating the activation of shikimate-phenylpropanoid biosynthesis in maize leaves, which is an antioxidant defense-related pathway. In cucumber, arginine and proline metabolic pathways were the most significantly altered pathway. Both species exhibited altered levels of fatty acids and polysaccharides, suggesting the cell membrane and cell wall composition may change in response to Cu2 nanopesticide. Thus, metabolomics helps to deeply understand the differential response of these plants to the same nanopesticide stressor.