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Polyzwitterions (PZs) are promising materials for the antifouling in reverse osmosis and nanofiltration membrane technology for water treatment. Fundamental understanding of the structure and molecular interactions involving zwitterions is crucial to the optimal design of antifouling in membrane separation. Here we employ the umbrella sampling and molecular dynamics simulations to investigate molecular interactions between sulfobetaine/carboxybetaine zwitterions and different metal ions (Na+, K+ and Ca2+) in an aqueous solution. Simulation results show that these ions can form stable or meta-stable contact-ionic/solvent-shared-ionic pairs with zwitterions. Simulations at different grafting densities of PZ brush arrays reveal complex competitive association mechanisms, which are attributed to non-bonded electrostatic and van der Waals interactions among zwitterions, water molecules, and different metal ions in an aqueous environment. While the high-grafting density of the PZ brush array leads to a strong branch association between different zwitterions in water, this association is decreased at intermediate- and low-grafting densities due to strong zwitterion-water interactions. More importantly, adding ions into water at intermediate- and low-grafting densities further breaks down zwitterion branch association, resulting in a randomly oriented and dispersed branch configuration with significant swelling of the polymers. The degree of swelling depends on the type of ions, which further changes the surface electrostatic potential of PZ coatings. 

Trigonal tellurium (Te) is a chiral semiconductor that lacks both mirror and inversion symmetries, resulting in complex band structures with Weyl crossings and unique spin textures. Detailed time-resolved polarized reflectance spectroscopy is used to investigate its band structure and carrier dynamics. The polarized transient spectra reveal optical transitions between the uppermost spin-splitH₄andH₅and the degenerateH₆valence bands (VB) and the lowest degenerateH₆conduction band (CB) as well as a higher energy transition at the L-point. Surprisingly, the degeneracy of theH₆CB (a proposed Weyl node) is lifted and the spin-split VB gap is reduced upon photoexcitation before relaxing to equilibrium as the carriers decay. Using ab initio density functional theory (DFT) calculations, we conclude that the dynamic band structure is caused by a photoinduced shear strain in the Te film that breaks the screw symmetry of the crystal. The band-edge anisotropy is also reflected in the hot carrier decay rate, which is a factor of two slower along the c-axis than perpendicular to it. The majority of photoexcited carriers near the band-edge are seen to recombine within 30 ps while higher lying transitions observed near 1.2 eV appear to have substantially longer lifetimes, potentially due to contributions of intervalley processes in the recombination rate. These new findings shed light on the strong correlation between photoinduced carriers and electronic structure in anisotropic crystals, which opens a potential pathway for designing novel Te-based devices that take advantage of the topological structures as well as strong spin-related properties.