Engineered crystalline polymers for effective contaminant removal from water.

Herein, we discuss the structure-function of biomimetic imidazole-quartet substrates (I-quartets) obtained through the adaptive self-assembly of octyl-ureido-polyol structures in polyamide membranes designed as adsorbents. Molecular dynamics (MD) and well-tempered metadynamics simulations are utilized to examine ion contaminants' adsorption process and dynamic behaviors onto alkylureido-ethylimidazoles with well-defined supramolecular structures. Moreover, the atoms-in-molecules (AIM) analysis identified multiple types of atomic interactions between the contaminant molecules and the substrates.

Defect-Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets.

Defect engineering potentially allows for dramatic tuning of the optoelectronic properties of two-dimensional materials. With the help of DFT calculations, a systematic study of DNA nucleobases adsorbed on hexagonal boron-nitride nanoflakes (h-BNNFs) with boron (V ) and nitrogen (V ) monovacancies is presented. The presence of V and V defects increases the binding strength of nucleobases by 9 and 34 kcal mol , respectively (h-BNNF-V >h-BNNF-V >h-BNNF).